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 1jwj_1_A DATA FIRST_RESID 77 DATA SEQUENCE QYVRIKNWGS GEILHDTLHH KATXXXXXXX XXCLGSIMNP KSLTRGPRDK DATA SEQUENCE PTPLEELLPH AIEFINQYYG SFKEAKIEEH LARLEAVTKE IETTGTYQLT DATA SEQUENCE LDELIFATKM AWRNAPRCIG RIQWSNLQVF DARNCSTAQE MFQHICRHIL DATA SEQUENCE YATNNGNIRS AITVFPQRSD GKHDFRLWNS QLIRYAGYQM PDGTIRGDAA DATA SEQUENCE TLEFTQLCID LGWKPRYGRF DVLPLVLQAD GQDPEVFEIP PDLVLEVTME DATA SEQUENCE HPKYEWFQEL GLKWYALPAV ANMLLEVGGL EFPACPFNGW YMGTEIGVRD DATA SEQUENCE FCDTQRYNIL EEVGRRMGLE THTLASLWKD RAVTEINVAV LHSFQKQNVT DATA SEQUENCE IMDHHTASES FMKHMQNEYR ARGGCPADWI FLVPPVSGSI TPVFHQEMLN DATA SEQUENCE YVLSPFYYYQ IEPWKTHIWQ N 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 77 Q HA 0.000 nan 4.340 nan 0.000 0.214 77 Q C 0.000 176.113 176.000 0.189 0.000 1.003 77 Q CA 0.000 55.782 55.803 -0.035 0.000 1.022 77 Q CB 0.000 28.577 28.738 -0.268 0.000 1.108 78 Y N -2.772 117.604 120.300 0.127 0.000 2.750 78 Y HA 0.780 5.330 4.550 0.000 0.000 0.335 78 Y C -0.846 175.077 175.900 0.038 0.000 1.252 78 Y CA -1.859 56.315 58.100 0.124 0.000 1.064 78 Y CB 0.913 39.400 38.460 0.044 0.000 1.321 78 Y HN 0.332 nan 8.280 nan 0.000 0.451 79 V N 2.136 122.238 119.914 0.313 0.000 2.483 79 V HA 0.552 4.672 4.120 0.000 0.000 0.295 79 V C -0.166 176.081 176.094 0.254 0.000 1.035 79 V CA -0.899 61.472 62.300 0.118 0.000 0.896 79 V CB 1.512 33.227 31.823 -0.180 0.000 0.986 79 V HN 0.762 nan 8.190 nan 0.000 0.447 80 R N 3.911 124.538 120.500 0.213 0.000 2.265 80 R HA 0.494 4.834 4.340 0.000 0.000 0.314 80 R C -0.999 175.355 176.300 0.091 0.000 1.053 80 R CA -0.343 55.885 56.100 0.212 0.000 0.931 80 R CB 0.525 30.940 30.300 0.191 0.000 1.024 80 R HN 0.524 nan 8.270 nan 0.000 0.457 81 I N 4.140 124.731 120.570 0.035 0.000 2.433 81 I HA 0.301 4.471 4.170 0.000 0.000 0.292 81 I C -0.345 175.700 176.117 -0.121 0.000 1.001 81 I CA -0.543 60.733 61.300 -0.041 0.000 1.119 81 I CB 1.719 39.653 38.000 -0.111 0.000 1.289 81 I HN 0.600 nan 8.210 nan 0.000 0.438 82 K N 5.138 125.458 120.400 -0.134 0.000 2.345 82 K HA 0.337 4.657 4.320 0.000 0.000 0.255 82 K C -0.601 175.851 176.600 -0.248 0.000 0.934 82 K CA -0.557 55.557 56.287 -0.289 0.000 0.801 82 K CB 1.591 33.765 32.500 -0.544 0.000 1.137 82 K HN 0.592 nan 8.250 nan 0.000 0.424 83 N N 3.962 122.533 118.700 -0.215 0.000 2.558 83 N HA 0.122 4.862 4.740 0.000 0.000 0.233 83 N C -0.180 175.307 175.510 -0.038 0.000 1.038 83 N CA -0.639 52.388 53.050 -0.038 0.000 0.934 83 N CB 0.419 38.888 38.487 -0.029 0.000 1.175 83 N HN 0.586 nan 8.380 nan 0.000 0.512 84 W N 2.266 123.624 121.300 0.095 0.000 2.662 84 W HA 0.059 4.719 4.660 0.000 0.000 0.249 84 W C 1.933 178.488 176.519 0.059 0.000 1.251 84 W CA 0.144 57.545 57.345 0.094 0.000 1.277 84 W CB 0.113 29.660 29.460 0.144 0.000 1.140 84 W HN 0.603 nan 8.180 nan 0.000 0.645 85 G N -0.501 108.424 108.800 0.208 0.000 2.471 85 G HA2 -0.149 3.812 3.960 0.000 0.000 0.211 85 G HA3 -0.149 3.812 3.960 0.000 0.000 0.211 85 G C 1.465 176.375 174.900 0.018 0.000 1.194 85 G CA 0.967 46.093 45.100 0.044 0.000 0.816 85 G HN 0.247 nan 8.290 nan 0.000 0.545 86 S N -0.599 115.106 115.700 0.009 0.000 2.540 86 S HA 0.383 4.853 4.470 0.000 0.000 0.218 86 S C 1.852 176.420 174.600 -0.052 0.000 0.977 86 S CA 0.997 59.184 58.200 -0.022 0.000 0.918 86 S CB 0.311 63.495 63.200 -0.026 0.000 0.806 86 S HN 1.525 nan 8.310 nan 0.000 0.496 87 G N 1.413 110.168 108.800 -0.076 0.000 2.196 87 G HA2 -0.361 3.599 3.960 0.000 0.000 0.268 87 G HA3 -0.361 3.599 3.960 0.000 0.000 0.268 87 G C -0.083 174.712 174.900 -0.175 0.000 0.975 87 G CA 0.562 45.574 45.100 -0.147 0.000 0.648 87 G HN 0.748 nan 8.290 nan 0.000 0.538 88 E N 0.220 120.332 120.200 -0.146 0.000 2.418 88 E HA 0.362 4.712 4.350 0.000 0.000 0.261 88 E C 0.205 176.682 176.600 -0.204 0.000 1.070 88 E CA -0.343 55.962 56.400 -0.158 0.000 0.931 88 E CB 0.196 29.814 29.700 -0.136 0.000 0.954 88 E HN 0.180 nan 8.360 nan 0.000 0.439 89 I N 4.895 125.335 120.570 -0.217 0.000 2.465 89 I HA 0.319 4.489 4.170 0.000 0.000 0.291 89 I C -0.229 175.687 176.117 -0.335 0.000 1.014 89 I CA -0.567 60.587 61.300 -0.243 0.000 1.093 89 I CB 1.060 38.943 38.000 -0.196 0.000 1.267 89 I HN 0.534 nan 8.210 nan 0.000 0.431 90 L N 5.458 126.481 121.223 -0.333 0.000 2.342 90 L HA 0.492 4.832 4.340 0.000 0.000 0.271 90 L C -0.480 176.268 176.870 -0.204 0.000 1.008 90 L CA -0.717 53.883 54.840 -0.401 0.000 0.818 90 L CB 1.998 43.641 42.059 -0.694 0.000 1.296 90 L HN 0.528 nan 8.230 nan 0.000 0.427 91 H N 1.014 119.993 119.070 -0.151 0.000 2.638 91 H HA 0.146 4.702 4.556 0.000 0.000 0.303 91 H C -0.973 174.393 175.328 0.063 0.000 1.034 91 H CA -0.710 55.198 56.048 -0.234 0.000 1.225 91 H CB 1.653 30.974 29.762 -0.736 0.000 1.394 91 H HN 0.456 nan 8.280 nan 0.000 0.477 92 D N 2.960 123.559 120.400 0.333 0.000 2.336 92 D HA -0.010 4.630 4.640 0.000 0.000 0.249 92 D C 0.806 177.257 176.300 0.252 0.000 1.213 92 D CA 0.148 54.352 54.000 0.341 0.000 0.870 92 D CB 1.097 42.096 40.800 0.331 0.000 1.076 92 D HN 0.703 nan 8.370 nan 0.000 0.483 93 T N 0.941 115.554 114.554 0.098 0.000 2.975 93 T HA -0.027 4.323 4.350 0.000 0.000 0.257 93 T C 1.728 176.298 174.700 -0.216 0.000 1.003 93 T CA -0.302 61.781 62.100 -0.028 0.000 0.932 93 T CB 0.128 69.041 68.868 0.075 0.000 1.087 93 T HN 0.243 nan 8.240 nan 0.000 0.512 94 L N 2.936 124.063 121.223 -0.159 0.000 2.291 94 L HA 0.030 4.370 4.340 0.000 0.000 0.214 94 L C 2.512 179.168 176.870 -0.356 0.000 1.120 94 L CA 1.568 56.312 54.840 -0.160 0.000 0.799 94 L CB -0.829 41.206 42.059 -0.039 0.000 0.925 94 L HN 0.564 nan 8.230 nan 0.000 0.446 95 H N -2.427 116.190 119.070 -0.755 0.000 2.489 95 H HA -0.182 4.374 4.556 0.000 0.000 0.293 95 H C 1.557 176.593 175.328 -0.487 0.000 1.066 95 H CA 1.809 57.179 56.048 -1.129 0.000 1.305 95 H CB -0.964 28.147 29.762 -1.086 0.000 1.386 95 H HN 0.575 nan 8.280 nan 0.000 0.551 96 H N 1.203 119.821 119.070 -0.753 0.000 2.491 96 H HA 0.031 4.587 4.556 0.000 0.000 0.290 96 H C 1.308 176.511 175.328 -0.208 0.000 1.050 96 H CA 0.828 56.605 56.048 -0.452 0.000 1.309 96 H CB 0.316 29.842 29.762 -0.393 0.000 1.392 96 H HN 0.376 nan 8.280 nan 0.000 0.554 97 K N 0.701 121.065 120.400 -0.061 0.000 2.437 97 K HA 0.261 4.581 4.320 0.000 0.000 0.198 97 K C 0.288 176.904 176.600 0.027 0.000 1.024 97 K CA -0.261 56.029 56.287 0.004 0.000 1.148 97 K CB 0.901 33.413 32.500 0.021 0.000 0.860 97 K HN 0.128 nan 8.250 nan 0.000 0.515 98 A N 1.638 124.465 122.820 0.012 0.000 2.332 98 A HA 0.223 4.543 4.320 0.000 0.000 0.258 98 A C 0.757 178.357 177.584 0.026 0.000 1.087 98 A CA -0.451 51.617 52.037 0.052 0.000 0.802 98 A CB 0.221 19.265 19.000 0.073 0.000 1.042 98 A HN 0.324 nan 8.150 nan 0.000 0.489 110 L N 6.023 127.269 121.223 0.039 0.000 2.270 110 L HA 0.633 4.973 4.340 0.000 0.000 0.286 110 L C 1.111 178.019 176.870 0.063 0.000 1.059 110 L CA 1.194 56.064 54.840 0.050 0.000 0.839 110 L CB 1.107 43.197 42.059 0.051 0.000 1.221 110 L HN 0.870 nan 8.230 nan 0.000 0.431 111 G N 0.353 109.196 108.800 0.071 0.000 2.907 111 G HA2 -0.053 3.907 3.960 0.000 0.000 0.200 111 G HA3 -0.053 3.907 3.960 0.000 0.000 0.200 111 G C 0.989 175.969 174.900 0.135 0.000 1.101 111 G CA 0.548 45.704 45.100 0.093 0.000 0.806 111 G HN 0.530 nan 8.290 nan 0.000 0.640 112 S N 1.131 116.904 115.700 0.121 0.000 2.803 112 S HA 0.323 4.793 4.470 0.000 0.000 0.228 112 S C 0.438 175.127 174.600 0.148 0.000 0.953 112 S CA -0.339 57.949 58.200 0.145 0.000 0.983 112 S CB -0.324 62.937 63.200 0.103 0.000 0.784 112 S HN 0.056 nan 8.310 nan 0.000 0.498 113 I N 2.166 122.822 120.570 0.143 0.000 2.352 113 I HA 0.250 4.420 4.170 0.000 0.000 0.290 113 I C 1.282 177.501 176.117 0.169 0.000 1.036 113 I CA -0.348 61.028 61.300 0.127 0.000 1.336 113 I CB 0.731 38.788 38.000 0.096 0.000 1.407 113 I HN 0.333 nan 8.210 nan 0.000 0.497 114 M N 6.116 125.816 119.600 0.167 0.000 2.077 114 M HA -0.079 4.401 4.480 0.000 0.000 0.261 114 M C 0.423 176.788 176.300 0.107 0.000 1.070 114 M CA 1.946 57.367 55.300 0.201 0.000 1.125 114 M CB 0.152 32.842 32.600 0.150 0.000 1.339 114 M HN 0.496 nan 8.290 nan 0.000 0.409 115 N N 1.308 120.032 118.700 0.040 0.000 2.990 115 N HA 0.361 5.101 4.740 0.000 0.000 0.288 115 N C -2.597 172.972 175.510 0.099 0.000 1.624 115 N CA -0.972 52.086 53.050 0.014 0.000 0.961 115 N CB 0.181 38.575 38.487 -0.156 0.000 1.259 115 N HN 0.330 nan 8.380 nan 0.000 0.489 116 P HA 0.184 nan 4.420 nan 0.000 0.274 116 P C 0.618 177.996 177.300 0.129 0.000 1.237 116 P CA -0.303 62.865 63.100 0.113 0.000 0.793 116 P CB 1.993 33.755 31.700 0.103 0.000 0.977 117 K N 0.519 120.973 120.400 0.091 0.000 2.209 117 K HA -0.102 4.218 4.320 0.000 0.000 0.204 117 K C 2.040 178.700 176.600 0.100 0.000 1.048 117 K CA 1.898 58.236 56.287 0.084 0.000 0.940 117 K CB -0.302 32.228 32.500 0.050 0.000 0.729 117 K HN 0.546 nan 8.250 nan 0.000 0.451 118 S N 0.517 116.274 115.700 0.095 0.000 2.474 118 S HA -0.052 4.419 4.470 0.000 0.000 0.235 118 S C 1.572 176.259 174.600 0.146 0.000 0.997 118 S CA 0.740 58.994 58.200 0.090 0.000 0.949 118 S CB -0.123 63.109 63.200 0.053 0.000 0.766 118 S HN 0.220 nan 8.310 nan 0.000 0.517 119 L N 0.875 122.212 121.223 0.189 0.000 2.693 119 L HA 0.283 4.623 4.340 0.000 0.000 0.235 119 L C 0.007 177.113 176.870 0.394 0.000 1.127 119 L CA 0.001 54.979 54.840 0.231 0.000 0.914 119 L CB 0.329 42.461 42.059 0.121 0.000 1.193 119 L HN 0.195 nan 8.230 nan 0.000 0.502 120 T N -0.081 114.685 114.554 0.353 0.000 2.855 120 T HA 0.468 4.818 4.350 0.000 0.000 0.281 120 T C -0.462 174.307 174.700 0.115 0.000 1.007 120 T CA -0.435 61.837 62.100 0.286 0.000 1.009 120 T CB 2.253 71.231 68.868 0.183 0.000 0.983 120 T HN -0.082 nan 8.240 nan 0.000 0.455 121 R N 1.579 122.100 120.500 0.035 0.000 2.412 121 R HA 0.566 4.906 4.340 0.000 0.000 0.304 121 R C 0.337 176.594 176.300 -0.072 0.000 1.066 121 R CA -0.408 55.594 56.100 -0.164 0.000 0.923 121 R CB 0.258 30.332 30.300 -0.377 0.000 1.156 121 R HN 0.821 nan 8.270 nan 0.000 0.513 122 G N 3.372 112.129 108.800 -0.071 0.000 2.611 122 G HA2 0.334 4.294 3.960 0.000 0.000 0.273 122 G HA3 0.334 4.294 3.960 0.000 0.000 0.273 122 G C -2.018 172.845 174.900 -0.062 0.000 1.305 122 G CA -0.860 44.205 45.100 -0.059 0.000 1.010 122 G HN 0.585 nan 8.290 nan 0.000 0.509 123 P HA 0.430 nan 4.420 nan 0.000 0.278 123 P C -0.825 176.444 177.300 -0.051 0.000 1.266 123 P CA -0.395 62.672 63.100 -0.054 0.000 0.807 123 P CB 1.381 33.046 31.700 -0.057 0.000 1.094 124 R N -0.240 120.230 120.500 -0.050 0.000 2.764 124 R HA 0.388 4.728 4.340 0.000 0.000 0.270 124 R C -0.603 175.664 176.300 -0.055 0.000 1.014 124 R CA -0.640 55.431 56.100 -0.048 0.000 0.904 124 R CB 0.925 31.198 30.300 -0.045 0.000 1.236 124 R HN 0.382 nan 8.270 nan 0.000 0.466 125 D N -0.358 120.011 120.400 -0.052 0.000 2.563 125 D HA 0.198 4.838 4.640 0.000 0.000 0.237 125 D C -0.444 175.823 176.300 -0.055 0.000 1.282 125 D CA -0.260 53.703 54.000 -0.063 0.000 0.816 125 D CB 0.568 41.334 40.800 -0.056 0.000 1.066 125 D HN 0.218 nan 8.370 nan 0.000 0.501 126 K N 0.231 120.605 120.400 -0.044 0.000 2.527 126 K HA 0.466 4.786 4.320 0.000 0.000 0.260 126 K C -2.925 173.660 176.600 -0.026 0.000 0.937 126 K CA -1.898 54.370 56.287 -0.031 0.000 0.826 126 K CB 2.603 35.090 32.500 -0.021 0.000 1.359 126 K HN -0.198 nan 8.250 nan 0.000 0.434 127 P HA -0.012 nan 4.420 nan 0.000 0.272 127 P C -0.693 176.604 177.300 -0.005 0.000 1.248 127 P CA -0.125 62.971 63.100 -0.007 0.000 0.799 127 P CB 0.328 32.032 31.700 0.006 0.000 0.997 128 T N 2.221 116.776 114.554 0.002 0.000 2.814 128 T HA 0.235 4.585 4.350 0.000 0.000 0.297 128 T C -2.157 172.551 174.700 0.014 0.000 0.956 128 T CA -0.895 61.211 62.100 0.010 0.000 1.123 128 T CB -0.407 68.477 68.868 0.026 0.000 0.902 128 T HN 0.270 nan 8.240 nan 0.000 0.528 129 P HA 0.048 nan 4.420 nan 0.000 0.262 129 P C 0.658 177.958 177.300 -0.001 0.000 1.182 129 P CA -0.214 62.886 63.100 0.001 0.000 0.761 129 P CB 0.415 32.111 31.700 -0.006 0.000 0.795 130 L N 3.364 124.586 121.223 -0.001 0.000 2.127 130 L HA -0.206 4.134 4.340 0.000 0.000 0.211 130 L C 2.284 179.139 176.870 -0.025 0.000 1.089 130 L CA 1.737 56.574 54.840 -0.004 0.000 0.757 130 L CB -0.995 41.063 42.059 -0.002 0.000 0.899 130 L HN 0.505 nan 8.230 nan 0.000 0.434 131 E N -0.293 119.888 120.200 -0.031 0.000 2.274 131 E HA -0.203 4.147 4.350 0.000 0.000 0.194 131 E C 1.476 178.024 176.600 -0.087 0.000 0.996 131 E CA 1.190 57.560 56.400 -0.049 0.000 0.840 131 E CB -0.191 29.485 29.700 -0.039 0.000 0.772 131 E HN 0.628 nan 8.360 nan 0.000 0.491 132 E N 0.454 120.602 120.200 -0.086 0.000 2.099 132 E HA -0.007 4.343 4.350 0.000 0.000 0.191 132 E C 2.162 178.637 176.600 -0.207 0.000 0.962 132 E CA 0.306 56.610 56.400 -0.161 0.000 0.826 132 E CB -0.133 29.532 29.700 -0.059 0.000 0.788 132 E HN 0.088 nan 8.360 nan 0.000 0.461 133 L N 1.632 122.828 121.223 -0.044 0.000 1.970 133 L HA -0.183 4.157 4.340 0.000 0.000 0.212 133 L C 2.280 179.153 176.870 0.005 0.000 1.071 133 L CA 1.430 56.296 54.840 0.043 0.000 0.751 133 L CB -0.648 41.459 42.059 0.079 0.000 0.889 133 L HN 0.127 nan 8.230 nan 0.000 0.432 134 L N 0.078 121.276 121.223 -0.041 0.000 2.021 134 L HA -0.169 4.171 4.340 0.000 0.000 0.215 134 L C -0.427 176.412 176.870 -0.052 0.000 1.074 134 L CA 2.392 57.196 54.840 -0.061 0.000 0.760 134 L CB -1.924 40.100 42.059 -0.058 0.000 0.889 134 L HN 0.215 nan 8.230 nan 0.000 0.433 135 P HA -0.137 nan 4.420 nan 0.000 0.215 135 P C 1.319 178.640 177.300 0.036 0.000 1.157 135 P CA 1.535 64.592 63.100 -0.072 0.000 0.863 135 P CB -0.203 31.396 31.700 -0.169 0.000 0.787 136 H N -0.531 118.580 119.070 0.069 0.000 2.387 136 H HA -0.013 4.543 4.556 0.000 0.000 0.299 136 H C 1.949 177.375 175.328 0.164 0.000 1.090 136 H CA 1.470 57.584 56.048 0.110 0.000 1.332 136 H CB -1.128 28.693 29.762 0.100 0.000 1.386 136 H HN 0.057 nan 8.280 nan 0.000 0.516 137 A N 1.259 124.221 122.820 0.236 0.000 1.898 137 A HA -0.103 4.217 4.320 0.000 0.000 0.216 137 A C 2.425 180.115 177.584 0.175 0.000 1.181 137 A CA 1.157 53.299 52.037 0.175 0.000 0.620 137 A CB -0.415 18.457 19.000 -0.214 0.000 0.819 137 A HN 0.190 nan 8.150 nan 0.000 0.442 138 I N 0.275 120.910 120.570 0.109 0.000 2.179 138 I HA -0.229 3.941 4.170 0.000 0.000 0.242 138 I C 2.324 178.544 176.117 0.171 0.000 1.088 138 I CA 1.596 62.962 61.300 0.111 0.000 1.357 138 I CB -1.747 36.292 38.000 0.065 0.000 1.051 138 I HN 0.472 nan 8.210 nan 0.000 0.409 139 E N 0.311 120.630 120.200 0.198 0.000 2.058 139 E HA -0.274 4.076 4.350 0.000 0.000 0.194 139 E C 2.172 178.927 176.600 0.257 0.000 0.997 139 E CA 1.540 58.068 56.400 0.213 0.000 0.801 139 E CB -0.350 29.490 29.700 0.234 0.000 0.746 139 E HN 0.377 nan 8.360 nan 0.000 0.450 140 F N 1.715 121.774 119.950 0.181 0.000 2.075 140 F HA -0.210 4.317 4.527 0.000 0.000 0.297 140 F C 2.023 177.946 175.800 0.204 0.000 1.113 140 F CA 1.138 59.262 58.000 0.207 0.000 1.218 140 F CB -0.153 38.985 39.000 0.230 0.000 0.984 140 F HN -0.065 nan 8.300 nan 0.000 0.472 141 I N 0.897 121.503 120.570 0.060 0.000 2.335 141 I HA -0.317 3.853 4.170 0.000 0.000 0.251 141 I C 1.927 178.059 176.117 0.026 0.000 1.129 141 I CA 1.230 62.534 61.300 0.006 0.000 1.402 141 I CB -1.671 36.444 38.000 0.191 0.000 1.069 141 I HN 0.268 nan 8.210 nan 0.000 0.424 142 N N 0.612 119.370 118.700 0.098 0.000 2.216 142 N HA -0.186 4.554 4.740 0.000 0.000 0.183 142 N C 1.845 177.357 175.510 0.004 0.000 1.017 142 N CA 0.862 53.994 53.050 0.136 0.000 0.861 142 N CB -0.318 38.293 38.487 0.207 0.000 0.986 142 N HN 0.509 nan 8.380 nan 0.000 0.428 143 Q N -0.134 119.653 119.800 -0.022 0.000 2.020 143 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 143 Q C 2.039 177.874 176.000 -0.275 0.000 0.982 143 Q CA 1.327 57.116 55.803 -0.023 0.000 0.838 143 Q CB -0.269 28.557 28.738 0.145 0.000 0.899 143 Q HN 0.454 nan 8.270 nan 0.000 0.423 144 Y N -0.303 119.536 120.300 -0.769 0.000 2.114 144 Y HA -0.315 4.235 4.550 0.000 0.000 0.282 144 Y C 1.612 176.888 175.900 -1.041 0.000 1.165 144 Y CA 2.055 59.318 58.100 -1.394 0.000 1.148 144 Y CB -0.316 37.294 38.460 -1.417 0.000 0.972 144 Y HN 0.227 nan 8.280 nan 0.000 0.504 145 Y N -0.301 119.673 120.300 -0.544 0.000 2.439 145 Y HA 0.038 4.588 4.550 0.000 0.000 0.292 145 Y C 2.531 178.311 175.900 -0.199 0.000 1.130 145 Y CA 1.144 59.034 58.100 -0.351 0.000 1.254 145 Y CB -0.674 37.371 38.460 -0.691 0.000 1.000 145 Y HN 0.220 nan 8.280 nan 0.000 0.554 146 G N -1.451 107.272 108.800 -0.128 0.000 2.650 146 G HA2 -0.151 3.809 3.960 0.000 0.000 0.214 146 G HA3 -0.151 3.809 3.960 0.000 0.000 0.214 146 G C 1.641 176.473 174.900 -0.114 0.000 1.136 146 G CA 0.871 45.950 45.100 -0.036 0.000 0.789 146 G HN 0.436 nan 8.290 nan 0.000 0.536 147 S N -0.235 115.260 115.700 -0.341 0.000 2.527 147 S HA 0.267 4.737 4.470 0.000 0.000 0.222 147 S C 0.566 174.949 174.600 -0.361 0.000 0.985 147 S CA -0.590 57.408 58.200 -0.336 0.000 0.921 147 S CB -0.275 62.697 63.200 -0.380 0.000 0.772 147 S HN 0.021 nan 8.310 nan 0.000 0.529 148 F N 2.928 122.731 119.950 -0.245 0.000 2.518 148 F HA 0.341 4.868 4.527 0.000 0.000 0.359 148 F C 1.691 177.439 175.800 -0.086 0.000 1.118 148 F CA -0.540 57.351 58.000 -0.181 0.000 1.287 148 F CB 0.629 39.514 39.000 -0.192 0.000 1.132 148 F HN 0.029 nan 8.300 nan 0.000 0.587 149 K N 1.040 121.526 120.400 0.143 0.000 2.063 149 K HA -0.112 4.209 4.320 0.000 0.000 0.208 149 K C -0.262 176.383 176.600 0.075 0.000 1.048 149 K CA 1.520 57.854 56.287 0.079 0.000 0.928 149 K CB 0.089 32.626 32.500 0.062 0.000 0.713 149 K HN 0.669 nan 8.250 nan 0.000 0.442 150 E N 0.281 120.534 120.200 0.087 0.000 2.220 150 E HA 0.294 4.644 4.350 0.000 0.000 0.256 150 E C -1.443 175.181 176.600 0.041 0.000 0.881 150 E CA -0.655 55.773 56.400 0.047 0.000 0.766 150 E CB 1.827 31.536 29.700 0.015 0.000 1.187 150 E HN 0.320 nan 8.360 nan 0.000 0.419 151 A N 3.705 126.560 122.820 0.059 0.000 2.561 151 A HA 0.002 4.322 4.320 0.000 0.000 0.234 151 A C 0.054 177.637 177.584 -0.002 0.000 1.055 151 A CA 0.474 52.551 52.037 0.068 0.000 0.756 151 A CB 0.174 19.225 19.000 0.086 0.000 0.986 151 A HN 0.566 nan 8.150 nan 0.000 0.505 152 K N 3.352 123.740 120.400 -0.021 0.000 2.606 152 K HA 0.304 4.624 4.320 0.000 0.000 0.196 152 K C 0.388 176.960 176.600 -0.047 0.000 1.048 152 K CA -0.214 56.031 56.287 -0.070 0.000 1.017 152 K CB 0.593 32.994 32.500 -0.164 0.000 1.413 152 K HN 0.716 nan 8.250 nan 0.000 0.568 153 I N 0.623 121.177 120.570 -0.026 0.000 2.194 153 I HA -0.357 3.813 4.170 0.000 0.000 0.246 153 I C 2.457 178.519 176.117 -0.092 0.000 1.093 153 I CA 1.571 62.844 61.300 -0.045 0.000 1.355 153 I CB -0.104 37.866 38.000 -0.050 0.000 1.046 153 I HN 0.634 nan 8.210 nan 0.000 0.413 154 E N 1.337 121.489 120.200 -0.081 0.000 2.038 154 E HA -0.261 4.090 4.350 0.000 0.000 0.195 154 E C 2.064 178.602 176.600 -0.103 0.000 1.000 154 E CA 1.555 57.907 56.400 -0.081 0.000 0.803 154 E CB 0.013 29.679 29.700 -0.057 0.000 0.750 154 E HN 0.506 nan 8.360 nan 0.000 0.448 155 E N -0.657 119.473 120.200 -0.116 0.000 2.118 155 E HA -0.241 4.109 4.350 0.000 0.000 0.195 155 E C 2.055 178.438 176.600 -0.362 0.000 0.992 155 E CA 1.217 57.535 56.400 -0.136 0.000 0.804 155 E CB -0.286 29.391 29.700 -0.038 0.000 0.741 155 E HN 0.482 nan 8.360 nan 0.000 0.458 156 H N 0.345 118.962 119.070 -0.754 0.000 2.290 156 H HA -0.144 4.412 4.556 0.000 0.000 0.298 156 H C 2.161 177.216 175.328 -0.454 0.000 1.087 156 H CA 0.961 56.388 56.048 -1.035 0.000 1.291 156 H CB 0.198 29.567 29.762 -0.655 0.000 1.369 156 H HN 0.047 nan 8.280 nan 0.000 0.492 157 L N 0.647 121.771 121.223 -0.166 0.000 2.017 157 L HA -0.153 4.187 4.340 0.000 0.000 0.208 157 L C 2.974 179.798 176.870 -0.075 0.000 1.073 157 L CA 1.589 56.346 54.840 -0.139 0.000 0.745 157 L CB -1.738 40.240 42.059 -0.136 0.000 0.894 157 L HN 0.470 nan 8.230 nan 0.000 0.432 158 A N -0.113 122.663 122.820 -0.073 0.000 1.892 158 A HA -0.292 4.028 4.320 0.000 0.000 0.218 158 A C 2.442 180.025 177.584 -0.001 0.000 1.188 158 A CA 2.155 54.173 52.037 -0.033 0.000 0.631 158 A CB -0.527 18.458 19.000 -0.025 0.000 0.822 158 A HN 0.314 nan 8.150 nan 0.000 0.447 159 R N -0.135 120.366 120.500 0.002 0.000 2.073 159 R HA -0.010 4.330 4.340 0.000 0.000 0.234 159 R C 1.997 178.344 176.300 0.079 0.000 1.134 159 R CA 1.722 57.872 56.100 0.084 0.000 0.952 159 R CB -0.951 29.470 30.300 0.202 0.000 0.850 159 R HN 0.520 nan 8.270 nan 0.000 0.433 160 L N 0.547 121.812 121.223 0.070 0.000 2.013 160 L HA -0.215 4.125 4.340 0.000 0.000 0.212 160 L C 2.670 179.546 176.870 0.011 0.000 1.073 160 L CA 1.917 56.791 54.840 0.055 0.000 0.753 160 L CB -0.585 41.504 42.059 0.050 0.000 0.890 160 L HN 0.406 nan 8.230 nan 0.000 0.432 161 E N 0.296 120.496 120.200 0.001 0.000 2.047 161 E HA -0.225 4.125 4.350 0.000 0.000 0.191 161 E C 2.144 178.746 176.600 0.003 0.000 0.987 161 E CA 1.397 57.792 56.400 -0.007 0.000 0.799 161 E CB 0.068 29.760 29.700 -0.014 0.000 0.752 161 E HN 0.450 nan 8.360 nan 0.000 0.449 162 A N 0.679 123.510 122.820 0.019 0.000 1.933 162 A HA -0.108 4.212 4.320 0.000 0.000 0.218 162 A C 2.491 180.096 177.584 0.035 0.000 1.175 162 A CA 1.401 53.458 52.037 0.033 0.000 0.628 162 A CB -0.537 18.494 19.000 0.052 0.000 0.814 162 A HN 0.198 nan 8.150 nan 0.000 0.444 163 V N -0.321 119.605 119.914 0.021 0.000 2.427 163 V HA -0.190 3.930 4.120 0.000 0.000 0.248 163 V C 2.715 178.756 176.094 -0.089 0.000 1.051 163 V CA 2.355 64.633 62.300 -0.036 0.000 1.048 163 V CB -1.184 30.570 31.823 -0.115 0.000 0.666 163 V HN 0.604 nan 8.190 nan 0.000 0.456 164 T N -0.430 114.086 114.554 -0.063 0.000 2.674 164 T HA -0.205 4.146 4.350 0.000 0.000 0.265 164 T C 2.038 176.723 174.700 -0.024 0.000 1.039 164 T CA 1.451 63.518 62.100 -0.055 0.000 1.150 164 T CB -0.251 68.594 68.868 -0.037 0.000 0.864 164 T HN 0.228 nan 8.240 nan 0.000 0.427 165 K N 1.157 121.553 120.400 -0.006 0.000 2.103 165 K HA -0.044 4.276 4.320 0.000 0.000 0.207 165 K C 2.213 178.826 176.600 0.022 0.000 1.048 165 K CA 1.167 57.459 56.287 0.008 0.000 0.930 165 K CB -0.286 32.221 32.500 0.013 0.000 0.716 165 K HN 0.474 nan 8.250 nan 0.000 0.444 166 E N -0.054 120.166 120.200 0.034 0.000 2.072 166 E HA -0.100 4.250 4.350 0.000 0.000 0.191 166 E C 1.820 178.460 176.600 0.067 0.000 0.985 166 E CA 0.954 57.393 56.400 0.065 0.000 0.801 166 E CB 0.004 29.770 29.700 0.110 0.000 0.750 166 E HN 0.222 nan 8.360 nan 0.000 0.452 167 I N 0.899 121.493 120.570 0.039 0.000 2.252 167 I HA -0.244 3.927 4.170 0.000 0.000 0.245 167 I C 2.222 178.356 176.117 0.029 0.000 1.102 167 I CA 1.175 62.498 61.300 0.039 0.000 1.385 167 I CB -0.249 37.739 38.000 -0.018 0.000 1.064 167 I HN 0.162 nan 8.210 nan 0.000 0.414 168 E N 0.338 120.547 120.200 0.014 0.000 2.077 168 E HA -0.211 4.139 4.350 0.000 0.000 0.193 168 E C 2.150 178.762 176.600 0.020 0.000 0.989 168 E CA 2.071 58.478 56.400 0.012 0.000 0.800 168 E CB -0.099 29.604 29.700 0.005 0.000 0.746 168 E HN 0.594 nan 8.360 nan 0.000 0.452 169 T N -2.137 112.433 114.554 0.027 0.000 3.043 169 T HA -0.032 4.318 4.350 0.000 0.000 0.263 169 T C 1.935 176.657 174.700 0.036 0.000 1.094 169 T CA 1.303 63.421 62.100 0.029 0.000 1.127 169 T CB 0.019 68.905 68.868 0.030 0.000 0.905 169 T HN 0.187 nan 8.240 nan 0.000 0.490 170 T N -3.402 111.180 114.554 0.047 0.000 2.958 170 T HA 0.527 4.877 4.350 0.000 0.000 0.256 170 T C 1.850 176.583 174.700 0.054 0.000 0.983 170 T CA 0.585 62.717 62.100 0.052 0.000 0.924 170 T CB 0.066 68.972 68.868 0.063 0.000 1.136 170 T HN 0.843 nan 8.240 nan 0.000 0.506 171 G N 0.416 109.249 108.800 0.056 0.000 2.176 171 G HA2 -0.177 3.783 3.960 0.000 0.000 0.253 171 G HA3 -0.177 3.783 3.960 0.000 0.000 0.253 171 G C 0.178 175.125 174.900 0.079 0.000 0.979 171 G CA 0.673 45.805 45.100 0.054 0.000 0.641 171 G HN 1.018 nan 8.290 nan 0.000 0.530 172 T N -1.576 113.046 114.554 0.114 0.000 2.630 172 T HA 0.709 5.059 4.350 0.000 0.000 0.300 172 T C -1.605 173.272 174.700 0.295 0.000 1.261 172 T CA 0.589 62.794 62.100 0.174 0.000 1.060 172 T CB 1.234 70.148 68.868 0.078 0.000 1.670 172 T HN 1.714 nan 8.240 nan 0.000 0.473 173 Y N -0.504 119.808 120.300 0.021 0.000 2.677 173 Y HA 0.766 5.316 4.550 0.000 0.000 0.334 173 Y C -1.873 174.053 175.900 0.042 0.000 1.196 173 Y CA -1.207 56.916 58.100 0.038 0.000 1.059 173 Y CB 0.729 39.222 38.460 0.055 0.000 1.315 173 Y HN 0.422 nan 8.280 nan 0.000 0.455 174 Q N 2.444 122.265 119.800 0.035 0.000 2.316 174 Q HA 0.522 4.862 4.340 0.000 0.000 0.264 174 Q C -0.904 175.103 176.000 0.011 0.000 0.987 174 Q CA -0.742 55.034 55.803 -0.045 0.000 0.852 174 Q CB 2.817 31.573 28.738 0.031 0.000 1.287 174 Q HN 0.850 nan 8.270 nan 0.000 0.448 175 L N 1.672 122.871 121.223 -0.041 0.000 2.395 175 L HA 0.306 4.646 4.340 0.000 0.000 0.269 175 L C 1.027 177.922 176.870 0.042 0.000 1.133 175 L CA -0.449 54.419 54.840 0.046 0.000 0.812 175 L CB 0.761 42.842 42.059 0.036 0.000 1.125 175 L HN 0.658 nan 8.230 nan 0.000 0.452 176 T N -0.659 113.913 114.554 0.031 0.000 2.898 176 T HA 0.098 4.448 4.350 0.000 0.000 0.301 176 T C 1.007 175.705 174.700 -0.003 0.000 1.049 176 T CA -0.725 61.382 62.100 0.012 0.000 1.095 176 T CB 1.079 69.943 68.868 -0.006 0.000 0.976 176 T HN 0.492 nan 8.240 nan 0.000 0.539 177 L N 1.168 122.395 121.223 0.006 0.000 2.043 177 L HA -0.079 4.261 4.340 0.000 0.000 0.212 177 L C 2.087 178.964 176.870 0.012 0.000 1.075 177 L CA 2.186 57.024 54.840 -0.004 0.000 0.752 177 L CB -1.141 40.917 42.059 -0.001 0.000 0.891 177 L HN 0.940 nan 8.230 nan 0.000 0.432 178 D N -1.025 119.397 120.400 0.038 0.000 2.178 178 D HA -0.182 4.458 4.640 0.000 0.000 0.202 178 D C 2.056 178.420 176.300 0.107 0.000 0.974 178 D CA 1.197 55.259 54.000 0.104 0.000 0.841 178 D CB 0.096 41.005 40.800 0.183 0.000 0.953 178 D HN 0.538 nan 8.370 nan 0.000 0.478 179 E N -0.663 119.474 120.200 -0.104 0.000 2.107 179 E HA -0.117 4.233 4.350 0.000 0.000 0.191 179 E C 1.884 178.607 176.600 0.204 0.000 0.982 179 E CA 0.276 56.581 56.400 -0.158 0.000 0.809 179 E CB 0.006 29.576 29.700 -0.217 0.000 0.756 179 E HN 0.213 nan 8.360 nan 0.000 0.459 180 L N 1.123 122.388 121.223 0.070 0.000 2.017 180 L HA -0.150 4.190 4.340 0.000 0.000 0.208 180 L C 1.968 178.846 176.870 0.014 0.000 1.073 180 L CA 1.514 56.346 54.840 -0.013 0.000 0.745 180 L CB -0.268 41.730 42.059 -0.102 0.000 0.894 180 L HN 0.124 nan 8.230 nan 0.000 0.432 181 I N -1.265 119.338 120.570 0.054 0.000 2.127 181 I HA -0.352 3.818 4.170 0.000 0.000 0.241 181 I C 2.394 178.600 176.117 0.149 0.000 1.075 181 I CA 1.871 63.207 61.300 0.061 0.000 1.334 181 I CB -0.488 37.551 38.000 0.065 0.000 1.040 181 I HN 0.322 nan 8.210 nan 0.000 0.405 182 F N 1.781 121.800 119.950 0.114 0.000 2.120 182 F HA -0.293 4.234 4.527 0.000 0.000 0.300 182 F C 2.425 178.335 175.800 0.184 0.000 1.095 182 F CA 1.573 59.676 58.000 0.173 0.000 1.249 182 F CB -0.362 38.805 39.000 0.278 0.000 0.995 182 F HN 0.023 nan 8.300 nan 0.000 0.480 183 A N -0.056 122.892 122.820 0.214 0.000 1.877 183 A HA -0.204 4.116 4.320 0.000 0.000 0.216 183 A C 2.286 179.783 177.584 -0.145 0.000 1.186 183 A CA 2.556 54.601 52.037 0.014 0.000 0.620 183 A CB -1.656 17.315 19.000 -0.049 0.000 0.822 183 A HN 0.553 nan 8.150 nan 0.000 0.443 184 T N -1.637 112.863 114.554 -0.089 0.000 2.746 184 T HA -0.145 4.205 4.350 0.000 0.000 0.267 184 T C 1.813 176.550 174.700 0.062 0.000 1.039 184 T CA 1.628 63.703 62.100 -0.042 0.000 1.142 184 T CB -0.330 68.529 68.868 -0.015 0.000 0.866 184 T HN 0.536 nan 8.240 nan 0.000 0.444 185 K N 0.221 120.668 120.400 0.078 0.000 2.057 185 K HA 0.092 4.412 4.320 0.000 0.000 0.206 185 K C 2.535 179.198 176.600 0.104 0.000 1.050 185 K CA 1.161 57.586 56.287 0.230 0.000 0.935 185 K CB -0.233 32.422 32.500 0.259 0.000 0.715 185 K HN 0.249 nan 8.250 nan 0.000 0.439 186 M N 0.613 120.102 119.600 -0.184 0.000 2.117 186 M HA -0.091 4.389 4.480 0.000 0.000 0.262 186 M C 2.439 178.597 176.300 -0.237 0.000 1.065 186 M CA 1.398 56.495 55.300 -0.337 0.000 1.114 186 M CB -1.066 31.217 32.600 -0.529 0.000 1.361 186 M HN 0.158 nan 8.290 nan 0.000 0.408 187 A N -0.583 122.081 122.820 -0.260 0.000 1.902 187 A HA -0.211 4.109 4.320 0.000 0.000 0.217 187 A C 2.020 179.501 177.584 -0.172 0.000 1.181 187 A CA 1.469 53.242 52.037 -0.439 0.000 0.623 187 A CB -1.132 17.235 19.000 -1.056 0.000 0.818 187 A HN 0.669 nan 8.150 nan 0.000 0.443 188 W N 0.972 122.204 121.300 -0.114 0.000 2.354 188 W HA -0.153 4.507 4.660 0.000 0.000 0.315 188 W C 2.343 178.776 176.519 -0.143 0.000 1.206 188 W CA 1.648 58.959 57.345 -0.056 0.000 1.290 188 W CB -0.840 28.583 29.460 -0.061 0.000 1.152 188 W HN 0.371 nan 8.180 nan 0.000 0.489 189 R N 0.337 120.790 120.500 -0.079 0.000 2.139 189 R HA -0.184 4.156 4.340 0.000 0.000 0.243 189 R C 1.134 177.306 176.300 -0.213 0.000 1.145 189 R CA 1.786 57.684 56.100 -0.337 0.000 0.976 189 R CB -0.525 29.399 30.300 -0.626 0.000 0.866 189 R HN 0.075 nan 8.270 nan 0.000 0.449 190 N N 0.004 118.607 118.700 -0.163 0.000 2.276 190 N HA 0.077 4.817 4.740 0.000 0.000 0.212 190 N C -0.975 174.456 175.510 -0.133 0.000 1.127 190 N CA 0.348 53.331 53.050 -0.113 0.000 0.834 190 N CB 1.268 39.737 38.487 -0.029 0.000 1.014 190 N HN 0.148 nan 8.380 nan 0.000 0.491 191 A N 1.472 124.203 122.820 -0.149 0.000 2.506 191 A HA 0.391 4.711 4.320 0.000 0.000 0.320 191 A C -1.329 176.179 177.584 -0.127 0.000 1.424 191 A CA -1.217 50.684 52.037 -0.227 0.000 1.044 191 A CB 0.635 19.549 19.000 -0.143 0.000 1.140 191 A HN -0.044 nan 8.150 nan 0.000 0.538 192 P HA -0.183 nan 4.420 nan 0.000 0.216 192 P C 1.082 178.332 177.300 -0.083 0.000 1.150 192 P CA 1.335 64.391 63.100 -0.073 0.000 0.843 192 P CB 0.139 31.806 31.700 -0.055 0.000 0.787 193 R N -2.086 118.334 120.500 -0.133 0.000 2.310 193 R HA 0.139 4.479 4.340 0.000 0.000 0.202 193 R C 0.327 176.591 176.300 -0.061 0.000 0.933 193 R CA -0.137 55.909 56.100 -0.089 0.000 1.054 193 R CB -0.570 29.602 30.300 -0.214 0.000 0.985 193 R HN 0.214 nan 8.270 nan 0.000 0.489 194 C N 0.507 119.751 119.300 -0.093 0.000 2.285 194 C HA 0.335 4.795 4.460 0.000 0.000 0.335 194 C C 1.670 176.563 174.990 -0.161 0.000 1.267 194 C CA -0.829 58.149 59.018 -0.067 0.000 1.762 194 C CB -0.339 27.427 27.740 0.044 0.000 2.365 194 C HN 0.559 nan 8.230 nan 0.000 0.527 195 I N 4.158 124.617 120.570 -0.184 0.000 3.419 195 I HA 0.197 4.367 4.170 0.000 0.000 0.286 195 I C 1.858 177.967 176.117 -0.014 0.000 1.268 195 I CA 1.007 62.143 61.300 -0.273 0.000 1.414 195 I CB 0.122 37.991 38.000 -0.218 0.000 1.074 195 I HN 0.930 nan 8.210 nan 0.000 0.457 196 G N -0.052 108.763 108.800 0.026 0.000 3.284 196 G HA2 0.011 3.971 3.960 0.000 0.000 0.236 196 G HA3 0.011 3.971 3.960 0.000 0.000 0.236 196 G C 1.298 176.192 174.900 -0.011 0.000 1.158 196 G CA -0.344 44.786 45.100 0.050 0.000 0.774 196 G HN 0.239 nan 8.290 nan 0.000 0.545 197 R N -0.189 120.242 120.500 -0.114 0.000 2.355 197 R HA 0.027 4.367 4.340 0.000 0.000 0.219 197 R C 1.983 177.753 176.300 -0.883 0.000 1.107 197 R CA 0.376 56.112 56.100 -0.607 0.000 1.021 197 R CB -0.209 29.788 30.300 -0.504 0.000 0.852 197 R HN 0.457 nan 8.270 nan 0.000 0.475 198 I N 0.596 120.864 120.570 -0.503 0.000 2.614 198 I HA -0.221 3.949 4.170 0.000 0.000 0.258 198 I C 1.389 177.373 176.117 -0.221 0.000 1.189 198 I CA 1.135 62.286 61.300 -0.248 0.000 1.462 198 I CB 0.160 38.165 38.000 0.008 0.000 1.092 198 I HN 0.188 nan 8.210 nan 0.000 0.442 199 Q N 0.652 120.249 119.800 -0.339 0.000 2.403 199 Q HA -0.117 4.223 4.340 0.000 0.000 0.203 199 Q C 1.655 177.170 176.000 -0.808 0.000 0.932 199 Q CA 0.474 56.067 55.803 -0.349 0.000 0.945 199 Q CB -0.228 28.466 28.738 -0.073 0.000 1.045 199 Q HN 0.772 nan 8.270 nan 0.000 0.511 200 W N 1.267 121.763 121.300 -1.340 0.000 2.274 200 W HA -0.305 4.355 4.660 0.000 0.000 0.314 200 W C 1.371 177.556 176.519 -0.556 0.000 1.254 200 W CA 1.744 58.192 57.345 -1.494 0.000 1.265 200 W CB -1.414 27.415 29.460 -1.051 0.000 1.141 200 W HN 0.211 nan 8.180 nan 0.000 0.505 201 S N 0.531 115.392 115.700 -1.398 0.000 2.527 201 S HA -0.060 4.410 4.470 0.000 0.000 0.222 201 S C 0.716 175.057 174.600 -0.432 0.000 0.985 201 S CA 0.571 58.113 58.200 -1.096 0.000 0.921 201 S CB -0.654 61.710 63.200 -1.394 0.000 0.772 201 S HN 0.211 nan 8.310 nan 0.000 0.529 202 N N 1.311 119.851 118.700 -0.267 0.000 2.918 202 N HA 0.474 5.214 4.740 0.000 0.000 0.247 202 N C -1.407 174.174 175.510 0.118 0.000 1.117 202 N CA -0.504 52.514 53.050 -0.053 0.000 1.005 202 N CB 0.421 38.903 38.487 -0.009 0.000 1.297 202 N HN 0.424 nan 8.380 nan 0.000 0.513 203 L N 1.883 123.149 121.223 0.072 0.000 2.470 203 L HA 0.473 4.813 4.340 0.000 0.000 0.268 203 L C -0.887 175.939 176.870 -0.075 0.000 0.964 203 L CA -0.697 54.183 54.840 0.066 0.000 0.839 203 L CB 1.869 44.022 42.059 0.157 0.000 1.276 203 L HN 0.294 nan 8.230 nan 0.000 0.403 204 Q N 3.006 122.712 119.800 -0.157 0.000 2.286 204 Q HA 0.595 4.935 4.340 0.000 0.000 0.257 204 Q C -1.643 174.010 176.000 -0.578 0.000 0.941 204 Q CA -0.077 55.477 55.803 -0.415 0.000 0.912 204 Q CB 1.484 29.863 28.738 -0.598 0.000 1.192 204 Q HN 0.532 nan 8.270 nan 0.000 0.410 205 V N 5.780 125.332 119.914 -0.604 0.000 2.409 205 V HA 0.433 4.553 4.120 0.000 0.000 0.291 205 V C -0.993 174.734 176.094 -0.612 0.000 1.020 205 V CA -0.599 61.398 62.300 -0.505 0.000 0.848 205 V CB 0.844 32.507 31.823 -0.266 0.000 0.990 205 V HN 0.667 nan 8.190 nan 0.000 0.430 206 F N 2.701 122.478 119.950 -0.289 0.000 2.361 206 F HA 0.385 4.912 4.527 0.000 0.000 0.364 206 F C 0.473 176.091 175.800 -0.304 0.000 1.120 206 F CA -1.165 56.663 58.000 -0.285 0.000 1.102 206 F CB 1.075 39.893 39.000 -0.304 0.000 1.183 206 F HN 0.424 nan 8.300 nan 0.000 0.476 207 D N 3.368 123.726 120.400 -0.069 0.000 2.422 207 D HA 0.370 5.010 4.640 0.000 0.000 0.227 207 D C 0.172 176.344 176.300 -0.214 0.000 1.190 207 D CA 0.137 54.047 54.000 -0.148 0.000 0.905 207 D CB 0.930 41.677 40.800 -0.089 0.000 1.034 207 D HN 0.593 nan 8.370 nan 0.000 0.507 208 A N 4.497 127.067 122.820 -0.418 0.000 2.713 208 A HA 0.167 4.487 4.320 0.000 0.000 0.296 208 A C 1.595 178.981 177.584 -0.331 0.000 1.255 208 A CA -0.413 51.253 52.037 -0.617 0.000 0.955 208 A CB 0.023 18.231 19.000 -1.321 0.000 1.149 208 A HN 0.513 nan 8.150 nan 0.000 0.538 209 R N 0.378 120.765 120.500 -0.189 0.000 2.328 209 R HA -0.117 4.223 4.340 0.000 0.000 0.207 209 R C 1.024 177.286 176.300 -0.063 0.000 1.056 209 R CA 1.443 57.486 56.100 -0.094 0.000 1.016 209 R CB -0.158 30.133 30.300 -0.016 0.000 0.872 209 R HN 0.829 nan 8.270 nan 0.000 0.471 210 N N -1.082 117.593 118.700 -0.041 0.000 2.336 210 N HA -0.021 4.719 4.740 0.000 0.000 0.189 210 N C 0.385 175.927 175.510 0.053 0.000 1.113 210 N CA -0.243 52.818 53.050 0.018 0.000 0.858 210 N CB 0.071 38.583 38.487 0.042 0.000 0.970 210 N HN -0.010 nan 8.380 nan 0.000 0.471 211 C N -0.315 118.999 119.300 0.024 0.000 2.741 211 C HA 0.248 4.708 4.460 0.000 0.000 0.403 211 C C 1.353 176.451 174.990 0.179 0.000 1.282 211 C CA 0.238 59.324 59.018 0.115 0.000 2.053 211 C CB 0.152 27.964 27.740 0.120 0.000 2.731 211 C HN 0.623 nan 8.230 nan 0.000 0.680 212 S N -0.344 115.524 115.700 0.280 0.000 2.761 212 S HA 0.156 4.626 4.470 0.000 0.000 0.273 212 S C 0.210 174.977 174.600 0.278 0.000 1.073 212 S CA 0.459 58.850 58.200 0.318 0.000 1.048 212 S CB 0.326 63.634 63.200 0.179 0.000 0.955 212 S HN 1.001 nan 8.310 nan 0.000 0.500 213 T N -0.683 114.009 114.554 0.231 0.000 2.926 213 T HA 0.828 5.178 4.350 0.000 0.000 0.289 213 T C 1.120 175.916 174.700 0.160 0.000 1.054 213 T CA -0.086 62.110 62.100 0.160 0.000 1.015 213 T CB 1.659 70.604 68.868 0.128 0.000 1.167 213 T HN 0.021 nan 8.240 nan 0.000 0.526 214 A N 0.410 123.309 122.820 0.131 0.000 1.933 214 A HA -0.052 4.268 4.320 0.000 0.000 0.218 214 A C 2.302 179.917 177.584 0.050 0.000 1.175 214 A CA 2.016 54.126 52.037 0.121 0.000 0.628 214 A CB -1.236 17.929 19.000 0.275 0.000 0.814 214 A HN 0.889 nan 8.150 nan 0.000 0.444 215 Q N 0.332 120.265 119.800 0.222 0.000 2.135 215 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 215 Q C 1.713 177.788 176.000 0.125 0.000 0.981 215 Q CA 2.301 58.234 55.803 0.217 0.000 0.856 215 Q CB -0.373 28.520 28.738 0.258 0.000 0.902 215 Q HN 0.765 nan 8.270 nan 0.000 0.425 216 E N -0.753 119.523 120.200 0.127 0.000 2.152 216 E HA -0.113 4.237 4.350 0.000 0.000 0.192 216 E C 1.996 178.721 176.600 0.208 0.000 0.983 216 E CA 1.104 57.588 56.400 0.140 0.000 0.818 216 E CB -0.097 29.718 29.700 0.191 0.000 0.758 216 E HN 0.458 nan 8.360 nan 0.000 0.467 217 M N 0.015 119.701 119.600 0.143 0.000 2.132 217 M HA -0.130 4.350 4.480 0.000 0.000 0.263 217 M C 2.171 178.514 176.300 0.072 0.000 1.065 217 M CA 1.191 56.546 55.300 0.092 0.000 1.122 217 M CB -0.268 32.180 32.600 -0.254 0.000 1.365 217 M HN 0.112 nan 8.290 nan 0.000 0.411 218 F N 1.565 121.327 119.950 -0.313 0.000 2.120 218 F HA -0.286 4.241 4.527 0.000 0.000 0.300 218 F C 2.313 178.017 175.800 -0.161 0.000 1.095 218 F CA 1.899 59.654 58.000 -0.410 0.000 1.249 218 F CB -0.459 38.033 39.000 -0.846 0.000 0.995 218 F HN 0.171 nan 8.300 nan 0.000 0.480 219 Q N -1.069 118.624 119.800 -0.178 0.000 2.050 219 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 219 Q C 2.247 178.084 176.000 -0.272 0.000 0.980 219 Q CA 1.689 57.332 55.803 -0.266 0.000 0.840 219 Q CB -0.498 28.134 28.738 -0.176 0.000 0.898 219 Q HN 0.533 nan 8.270 nan 0.000 0.424 220 H N 0.267 119.288 119.070 -0.082 0.000 2.353 220 H HA -0.076 4.480 4.556 0.000 0.000 0.300 220 H C 2.169 177.428 175.328 -0.114 0.000 1.090 220 H CA 1.236 57.229 56.048 -0.091 0.000 1.327 220 H CB -0.054 29.735 29.762 0.045 0.000 1.383 220 H HN 0.257 nan 8.280 nan 0.000 0.508 221 I N -0.012 120.599 120.570 0.068 0.000 2.226 221 I HA -0.287 3.883 4.170 0.000 0.000 0.245 221 I C 2.647 178.675 176.117 -0.147 0.000 1.100 221 I CA 0.755 62.043 61.300 -0.019 0.000 1.374 221 I CB -0.245 37.735 38.000 -0.033 0.000 1.057 221 I HN 0.224 nan 8.210 nan 0.000 0.413 222 C N 0.260 119.370 119.300 -0.316 0.000 2.425 222 C HA -0.154 4.306 4.460 0.000 0.000 0.277 222 C C 2.978 177.858 174.990 -0.183 0.000 1.280 222 C CA 0.933 59.760 59.018 -0.317 0.000 1.744 222 C CB -1.173 26.272 27.740 -0.492 0.000 1.989 222 C HN 0.480 nan 8.230 nan 0.000 0.491 223 R N 0.028 120.403 120.500 -0.208 0.000 2.081 223 R HA -0.176 4.164 4.340 0.000 0.000 0.235 223 R C 2.160 178.346 176.300 -0.190 0.000 1.131 223 R CA 1.969 57.929 56.100 -0.234 0.000 0.960 223 R CB -0.649 29.425 30.300 -0.375 0.000 0.856 223 R HN 0.770 nan 8.270 nan 0.000 0.436 224 H N -0.075 118.822 119.070 -0.290 0.000 2.293 224 H HA -0.088 4.468 4.556 0.000 0.000 0.300 224 H C 2.107 177.473 175.328 0.063 0.000 1.082 224 H CA 2.219 58.208 56.048 -0.097 0.000 1.308 224 H CB -0.043 29.692 29.762 -0.044 0.000 1.375 224 H HN 0.185 nan 8.280 nan 0.000 0.495 225 I N 0.101 120.782 120.570 0.185 0.000 2.151 225 I HA -0.285 3.885 4.170 0.000 0.000 0.243 225 I C 2.468 178.650 176.117 0.109 0.000 1.080 225 I CA 1.051 62.411 61.300 0.100 0.000 1.339 225 I CB -0.220 37.769 38.000 -0.019 0.000 1.039 225 I HN 0.338 nan 8.210 nan 0.000 0.409 226 L N 0.097 121.360 121.223 0.067 0.000 2.017 226 L HA -0.265 4.075 4.340 0.000 0.000 0.208 226 L C 2.485 179.415 176.870 0.099 0.000 1.073 226 L CA 1.872 56.744 54.840 0.055 0.000 0.745 226 L CB -0.933 41.135 42.059 0.015 0.000 0.894 226 L HN 0.267 nan 8.230 nan 0.000 0.432 227 Y N 0.176 120.506 120.300 0.050 0.000 2.114 227 Y HA -0.216 4.334 4.550 0.000 0.000 0.284 227 Y C 2.388 178.367 175.900 0.132 0.000 1.143 227 Y CA 2.120 60.285 58.100 0.109 0.000 1.135 227 Y CB -0.681 37.910 38.460 0.220 0.000 0.980 227 Y HN 0.229 nan 8.280 nan 0.000 0.499 228 A N -0.462 122.495 122.820 0.228 0.000 1.902 228 A HA -0.197 4.123 4.320 0.000 0.000 0.217 228 A C 2.218 179.828 177.584 0.044 0.000 1.181 228 A CA 2.378 54.503 52.037 0.146 0.000 0.623 228 A CB -1.422 17.788 19.000 0.350 0.000 0.818 228 A HN 0.548 nan 8.150 nan 0.000 0.443 229 T N -0.125 114.468 114.554 0.065 0.000 2.746 229 T HA -0.147 4.203 4.350 0.000 0.000 0.267 229 T C 1.109 175.809 174.700 -0.000 0.000 1.039 229 T CA 1.343 63.475 62.100 0.053 0.000 1.142 229 T CB -0.482 68.418 68.868 0.054 0.000 0.866 229 T HN 0.658 nan 8.240 nan 0.000 0.444 230 N N 1.948 120.616 118.700 -0.053 0.000 2.699 230 N HA -0.274 4.466 4.740 0.000 0.000 0.256 230 N C 0.117 175.602 175.510 -0.042 0.000 0.993 230 N CA 0.879 53.879 53.050 -0.082 0.000 0.759 230 N CB -2.130 36.261 38.487 -0.159 0.000 0.906 230 N HN 0.631 nan 8.380 nan 0.000 0.541 231 N N -1.398 117.290 118.700 -0.020 0.000 2.708 231 N HA -0.266 4.474 4.740 0.000 0.000 0.249 231 N C 0.954 176.454 175.510 -0.017 0.000 1.097 231 N CA 1.409 54.449 53.050 -0.016 0.000 0.710 231 N CB -1.206 37.269 38.487 -0.020 0.000 1.032 231 N HN 1.095 nan 8.380 nan 0.000 0.551 232 G N -0.038 108.761 108.800 -0.003 0.000 2.279 232 G HA2 -0.320 3.640 3.960 0.000 0.000 0.223 232 G HA3 -0.320 3.640 3.960 0.000 0.000 0.223 232 G C 0.048 174.953 174.900 0.008 0.000 1.015 232 G CA 0.276 45.379 45.100 0.006 0.000 0.621 232 G HN 0.548 nan 8.290 nan 0.000 0.506 233 N N 2.319 121.007 118.700 -0.019 0.000 3.050 233 N HA 0.299 5.039 4.740 0.000 0.000 0.289 233 N C 0.900 176.398 175.510 -0.019 0.000 1.209 233 N CA -0.481 52.545 53.050 -0.041 0.000 1.154 233 N CB -0.525 37.929 38.487 -0.056 0.000 1.444 233 N HN 0.367 nan 8.380 nan 0.000 0.529 234 I N 1.632 122.226 120.570 0.041 0.000 2.919 234 I HA -0.127 4.043 4.170 0.000 0.000 0.303 234 I C 0.884 177.121 176.117 0.200 0.000 1.221 234 I CA 0.848 62.235 61.300 0.146 0.000 1.444 234 I CB -0.291 37.888 38.000 0.300 0.000 1.331 234 I HN 0.309 nan 8.210 nan 0.000 0.572 235 R N 3.749 124.338 120.500 0.147 0.000 2.621 235 R HA 0.405 4.745 4.340 0.000 0.000 0.292 235 R C -0.493 175.931 176.300 0.207 0.000 0.969 235 R CA -0.650 55.542 56.100 0.153 0.000 0.887 235 R CB 1.983 32.211 30.300 -0.120 0.000 1.180 235 R HN 0.557 nan 8.270 nan 0.000 0.450 236 S N 1.433 117.249 115.700 0.194 0.000 2.528 236 S HA 0.579 5.049 4.470 0.000 0.000 0.277 236 S C -0.442 174.192 174.600 0.057 0.000 1.297 236 S CA -0.330 57.894 58.200 0.040 0.000 1.052 236 S CB 1.374 64.506 63.200 -0.115 0.000 0.917 236 S HN 0.693 nan 8.310 nan 0.000 0.492 237 A N 2.862 125.692 122.820 0.017 0.000 2.609 237 A HA 0.849 5.169 4.320 0.000 0.000 0.291 237 A C -1.394 176.144 177.584 -0.076 0.000 1.096 237 A CA -0.659 51.301 52.037 -0.128 0.000 0.684 237 A CB 1.161 20.042 19.000 -0.198 0.000 1.282 237 A HN 0.788 nan 8.150 nan 0.000 0.412 238 I N 0.203 120.670 120.570 -0.172 0.000 2.656 238 I HA 0.590 4.760 4.170 0.000 0.000 0.292 238 I C -1.102 175.015 176.117 0.000 0.000 1.144 238 I CA -0.097 61.243 61.300 0.067 0.000 1.038 238 I CB 2.422 40.432 38.000 0.018 0.000 1.244 238 I HN 0.585 nan 8.210 nan 0.000 0.420 239 T N 6.390 121.023 114.554 0.130 0.000 2.772 239 T HA 0.403 4.753 4.350 0.000 0.000 0.288 239 T C -0.613 173.884 174.700 -0.339 0.000 0.994 239 T CA -0.327 61.720 62.100 -0.089 0.000 0.951 239 T CB 1.227 70.050 68.868 -0.074 0.000 0.933 239 T HN 0.255 nan 8.240 nan 0.000 0.447 240 V N 5.532 125.206 119.914 -0.400 0.000 2.348 240 V HA 0.408 4.528 4.120 0.000 0.000 0.270 240 V C -0.079 175.730 176.094 -0.475 0.000 1.037 240 V CA -0.667 61.402 62.300 -0.385 0.000 0.872 240 V CB -0.337 31.246 31.823 -0.400 0.000 1.002 240 V HN 0.752 nan 8.190 nan 0.000 0.464 241 F N 5.363 125.249 119.950 -0.106 0.000 2.348 241 F HA 0.431 4.958 4.527 0.000 0.000 0.308 241 F C -1.725 173.987 175.800 -0.147 0.000 1.175 241 F CA -2.283 55.580 58.000 -0.228 0.000 1.080 241 F CB 0.466 39.316 39.000 -0.250 0.000 1.341 241 F HN 0.305 nan 8.300 nan 0.000 0.518 242 P HA -0.011 nan 4.420 nan 0.000 0.265 242 P C -1.236 176.112 177.300 0.081 0.000 1.193 242 P CA -0.196 62.853 63.100 -0.086 0.000 0.765 242 P CB 0.261 31.795 31.700 -0.276 0.000 0.823 243 Q N 3.162 122.956 119.800 -0.010 0.000 2.432 243 Q HA 0.077 4.417 4.340 0.000 0.000 0.264 243 Q C 0.094 176.022 176.000 -0.122 0.000 1.035 243 Q CA -0.478 55.120 55.803 -0.342 0.000 0.908 243 Q CB 0.704 28.976 28.738 -0.777 0.000 1.280 243 Q HN 0.333 nan 8.270 nan 0.000 0.455 244 R N 1.394 121.807 120.500 -0.146 0.000 2.484 244 R HA -0.012 4.328 4.340 0.000 0.000 0.293 244 R C 0.240 176.513 176.300 -0.046 0.000 1.023 244 R CA 0.749 56.827 56.100 -0.037 0.000 1.037 244 R CB 0.498 30.765 30.300 -0.054 0.000 0.951 244 R HN 0.948 nan 8.270 nan 0.000 0.418 245 S N 2.777 118.491 115.700 0.023 0.000 2.440 245 S HA -0.066 4.404 4.470 0.000 0.000 0.194 245 S C 0.973 175.579 174.600 0.011 0.000 0.952 245 S CA 0.428 58.646 58.200 0.030 0.000 0.898 245 S CB -0.083 63.178 63.200 0.101 0.000 0.875 245 S HN 0.833 nan 8.310 nan 0.000 0.581 246 D N -0.017 120.386 120.400 0.005 0.000 2.389 246 D HA 0.277 4.917 4.640 0.000 0.000 0.206 246 D C 1.424 177.679 176.300 -0.077 0.000 1.055 246 D CA 0.856 54.834 54.000 -0.038 0.000 0.856 246 D CB -0.103 40.665 40.800 -0.053 0.000 0.957 246 D HN 0.820 nan 8.370 nan 0.000 0.509 247 G N 0.913 109.665 108.800 -0.080 0.000 2.176 247 G HA2 -0.294 3.666 3.960 0.000 0.000 0.232 247 G HA3 -0.294 3.666 3.960 0.000 0.000 0.232 247 G C 0.963 175.786 174.900 -0.129 0.000 0.986 247 G CA 0.326 45.378 45.100 -0.080 0.000 0.643 247 G HN 0.429 nan 8.290 nan 0.000 0.522 248 K N -0.204 120.036 120.400 -0.266 0.000 2.355 248 K HA 0.207 4.527 4.320 0.000 0.000 0.198 248 K C 0.388 176.735 176.600 -0.422 0.000 1.039 248 K CA 0.057 56.123 56.287 -0.369 0.000 1.075 248 K CB 0.327 32.531 32.500 -0.493 0.000 0.870 248 K HN 0.461 nan 8.250 nan 0.000 0.540 249 H N 0.860 119.920 119.070 -0.016 0.000 2.528 249 H HA 0.229 4.785 4.556 0.000 0.000 0.256 249 H C -0.845 174.451 175.328 -0.053 0.000 1.204 249 H CA -0.774 55.245 56.048 -0.048 0.000 0.955 249 H CB -0.090 29.662 29.762 -0.016 0.000 1.817 249 H HN 0.007 nan 8.280 nan 0.000 0.579 250 D N 0.541 120.960 120.400 0.033 0.000 2.382 250 D HA 0.082 4.722 4.640 0.000 0.000 0.245 250 D C 0.050 176.346 176.300 -0.007 0.000 1.120 250 D CA 0.219 54.263 54.000 0.072 0.000 0.890 250 D CB 0.706 41.540 40.800 0.057 0.000 1.201 250 D HN 0.052 nan 8.370 nan 0.000 0.433 251 F N 2.505 122.492 119.950 0.061 0.000 2.410 251 F HA 0.395 4.922 4.527 0.000 0.000 0.349 251 F C 0.861 176.682 175.800 0.036 0.000 1.117 251 F CA -0.320 57.691 58.000 0.017 0.000 1.104 251 F CB 0.849 39.847 39.000 -0.003 0.000 1.122 251 F HN -0.151 nan 8.300 nan 0.000 0.483 252 R N 3.910 124.515 120.500 0.175 0.000 2.548 252 R HA 0.419 4.759 4.340 0.000 0.000 0.280 252 R C -1.739 174.723 176.300 0.270 0.000 1.061 252 R CA -1.076 55.141 56.100 0.195 0.000 0.915 252 R CB 2.080 32.482 30.300 0.171 0.000 1.210 252 R HN 0.490 nan 8.270 nan 0.000 0.442 253 L N 2.360 123.706 121.223 0.205 0.000 2.265 253 L HA 0.297 4.637 4.340 0.000 0.000 0.288 253 L C 0.794 177.869 176.870 0.342 0.000 1.058 253 L CA -0.029 54.949 54.840 0.229 0.000 0.809 253 L CB 0.505 42.627 42.059 0.105 0.000 1.179 253 L HN 0.577 nan 8.230 nan 0.000 0.429 254 W N 0.872 122.248 121.300 0.126 0.000 2.595 254 W HA -0.001 4.659 4.660 0.000 0.000 0.257 254 W C 0.706 177.388 176.519 0.271 0.000 1.267 254 W CA -0.343 57.172 57.345 0.282 0.000 1.300 254 W CB -0.940 28.768 29.460 0.413 0.000 1.120 254 W HN 0.495 nan 8.180 nan 0.000 0.618 255 N N -0.702 118.151 118.700 0.255 0.000 2.467 255 N HA 0.074 4.814 4.740 0.000 0.000 0.262 255 N C 1.060 176.464 175.510 -0.175 0.000 1.234 255 N CA 0.303 53.243 53.050 -0.183 0.000 0.952 255 N CB 0.720 39.135 38.487 -0.119 0.000 1.158 255 N HN -0.310 nan 8.380 nan 0.000 0.463 256 S N -0.186 115.349 115.700 -0.276 0.000 2.406 256 S HA 0.032 4.502 4.470 0.000 0.000 0.224 256 S C 0.170 174.663 174.600 -0.179 0.000 1.030 256 S CA 0.879 58.972 58.200 -0.178 0.000 0.958 256 S CB 0.054 63.165 63.200 -0.149 0.000 0.811 256 S HN 0.536 nan 8.310 nan 0.000 0.489 257 Q N -0.753 118.928 119.800 -0.198 0.000 2.458 257 Q HA 0.539 4.879 4.340 0.000 0.000 0.282 257 Q C 0.646 176.512 176.000 -0.224 0.000 1.106 257 Q CA -0.415 55.267 55.803 -0.202 0.000 0.814 257 Q CB 1.196 29.846 28.738 -0.147 0.000 1.425 257 Q HN 0.015 nan 8.270 nan 0.000 0.437 258 L N 0.096 121.175 121.223 -0.240 0.000 2.005 258 L HA 0.082 4.422 4.340 0.000 0.000 0.207 258 L C 0.315 177.025 176.870 -0.267 0.000 1.072 258 L CA 0.960 55.666 54.840 -0.223 0.000 0.744 258 L CB 0.100 42.016 42.059 -0.238 0.000 0.895 258 L HN 0.503 nan 8.230 nan 0.000 0.433 259 I N 0.048 120.378 120.570 -0.401 0.000 2.377 259 I HA 0.436 4.606 4.170 0.000 0.000 0.293 259 I C -0.320 175.207 176.117 -0.983 0.000 0.987 259 I CA -0.281 60.621 61.300 -0.663 0.000 1.185 259 I CB 1.400 38.901 38.000 -0.831 0.000 1.341 259 I HN 0.110 nan 8.210 nan 0.000 0.455 260 R N 4.548 124.569 120.500 -0.800 0.000 2.604 260 R HA 0.434 4.774 4.340 0.000 0.000 0.261 260 R C -1.869 174.235 176.300 -0.327 0.000 1.080 260 R CA -0.615 55.151 56.100 -0.556 0.000 0.917 260 R CB 1.032 31.183 30.300 -0.249 0.000 1.252 260 R HN 0.301 nan 8.270 nan 0.000 0.456 261 Y N 1.509 121.817 120.300 0.014 0.000 2.301 261 Y HA 0.619 5.169 4.550 0.000 0.000 0.328 261 Y C 0.969 176.885 175.900 0.026 0.000 1.242 261 Y CA 0.001 58.144 58.100 0.072 0.000 1.323 261 Y CB 1.139 39.721 38.460 0.203 0.000 1.266 261 Y HN 0.730 nan 8.280 nan 0.000 0.527 262 A N 0.967 123.883 122.820 0.159 0.000 2.304 262 A HA 0.714 5.034 4.320 0.000 0.000 0.271 262 A C 0.314 177.727 177.584 -0.286 0.000 1.091 262 A CA 0.074 52.026 52.037 -0.142 0.000 0.812 262 A CB 0.038 18.874 19.000 -0.274 0.000 1.056 262 A HN 0.895 nan 8.150 nan 0.000 0.489 263 G N -0.137 108.404 108.800 -0.432 0.000 2.609 263 G HA2 0.583 4.543 3.960 0.000 0.000 0.308 263 G HA3 0.583 4.543 3.960 0.000 0.000 0.308 263 G C -1.344 173.323 174.900 -0.388 0.000 1.369 263 G CA -0.246 44.664 45.100 -0.317 0.000 0.958 263 G HN 0.519 nan 8.290 nan 0.000 0.499 264 Y N 0.284 120.612 120.300 0.046 0.000 2.409 264 Y HA 0.493 5.043 4.550 0.000 0.000 0.343 264 Y C 0.319 176.270 175.900 0.084 0.000 0.973 264 Y CA -1.079 57.071 58.100 0.085 0.000 1.064 264 Y CB 2.546 41.095 38.460 0.147 0.000 1.207 264 Y HN 0.518 nan 8.280 nan 0.000 0.452 265 Q N 3.288 123.235 119.800 0.245 0.000 2.337 265 Q HA 0.321 4.661 4.340 0.000 0.000 0.255 265 Q C -0.843 175.256 176.000 0.164 0.000 0.997 265 Q CA -0.363 55.531 55.803 0.152 0.000 0.925 265 Q CB 0.517 29.319 28.738 0.106 0.000 1.212 265 Q HN 0.541 nan 8.270 nan 0.000 0.436 266 M N 5.091 124.760 119.600 0.116 0.000 2.202 266 M HA 0.196 4.676 4.480 0.000 0.000 0.316 266 M C -1.587 174.724 176.300 0.019 0.000 1.138 266 M CA -2.291 53.046 55.300 0.061 0.000 1.151 266 M CB -0.091 32.530 32.600 0.035 0.000 1.422 266 M HN 0.510 nan 8.290 nan 0.000 0.471 267 P HA -0.136 nan 4.420 nan 0.000 0.217 267 P C 0.496 177.784 177.300 -0.020 0.000 1.150 267 P CA 1.200 64.280 63.100 -0.033 0.000 0.832 267 P CB -0.007 31.651 31.700 -0.070 0.000 0.787 268 D N -1.649 118.739 120.400 -0.020 0.000 2.338 268 D HA 0.024 4.664 4.640 0.000 0.000 0.239 268 D C 1.395 177.694 176.300 -0.001 0.000 1.095 268 D CA 0.808 54.800 54.000 -0.013 0.000 0.888 268 D CB -0.712 40.078 40.800 -0.016 0.000 0.899 268 D HN 0.255 nan 8.370 nan 0.000 0.525 269 G N 0.630 109.434 108.800 0.007 0.000 2.241 269 G HA2 -0.312 3.648 3.960 0.000 0.000 0.244 269 G HA3 -0.312 3.648 3.960 0.000 0.000 0.244 269 G C 0.626 175.538 174.900 0.020 0.000 0.998 269 G CA 0.558 45.666 45.100 0.014 0.000 0.621 269 G HN 0.763 nan 8.290 nan 0.000 0.519 270 T N 0.016 114.582 114.554 0.019 0.000 2.828 270 T HA 0.651 5.001 4.350 0.000 0.000 0.290 270 T C 0.478 175.201 174.700 0.038 0.000 1.019 270 T CA -0.401 61.713 62.100 0.023 0.000 1.031 270 T CB 1.611 70.489 68.868 0.017 0.000 1.001 270 T HN 0.397 nan 8.240 nan 0.000 0.531 271 I N 1.414 122.002 120.570 0.030 0.000 2.437 271 I HA 0.487 4.657 4.170 0.000 0.000 0.298 271 I C 0.627 176.762 176.117 0.030 0.000 0.984 271 I CA -0.766 60.554 61.300 0.035 0.000 1.214 271 I CB 1.440 39.442 38.000 0.003 0.000 1.365 271 I HN 0.674 nan 8.210 nan 0.000 0.469 272 R N 2.544 123.088 120.500 0.074 0.000 2.561 272 R HA 0.596 4.936 4.340 0.000 0.000 0.297 272 R C 0.141 176.464 176.300 0.039 0.000 0.969 272 R CA -0.019 56.129 56.100 0.080 0.000 0.879 272 R CB 2.096 32.509 30.300 0.188 0.000 1.178 272 R HN 0.963 nan 8.270 nan 0.000 0.445 273 G N 2.589 111.317 108.800 -0.120 0.000 2.499 273 G HA2 -0.269 3.691 3.960 0.000 0.000 0.232 273 G HA3 -0.269 3.691 3.960 0.000 0.000 0.232 273 G C -0.791 173.785 174.900 -0.540 0.000 1.251 273 G CA -0.132 44.830 45.100 -0.231 0.000 0.917 273 G HN 0.552 nan 8.290 nan 0.000 0.580 274 D N 1.849 122.090 120.400 -0.265 0.000 2.374 274 D HA 0.561 5.201 4.640 0.000 0.000 0.240 274 D C 1.559 177.792 176.300 -0.113 0.000 1.229 274 D CA 0.868 54.754 54.000 -0.191 0.000 0.895 274 D CB 0.634 41.597 40.800 0.271 0.000 1.046 274 D HN 0.948 nan 8.370 nan 0.000 0.498 275 A N 3.729 126.457 122.820 -0.154 0.000 2.076 275 A HA -0.121 4.199 4.320 0.000 0.000 0.220 275 A C 1.983 179.564 177.584 -0.004 0.000 1.160 275 A CA 1.688 53.686 52.037 -0.064 0.000 0.653 275 A CB -0.185 18.783 19.000 -0.054 0.000 0.801 275 A HN 0.593 nan 8.150 nan 0.000 0.455 276 A N -0.588 122.250 122.820 0.031 0.000 2.167 276 A HA 0.125 4.445 4.320 0.000 0.000 0.214 276 A C 1.845 179.463 177.584 0.056 0.000 1.151 276 A CA 1.658 53.731 52.037 0.059 0.000 0.735 276 A CB -0.691 18.366 19.000 0.096 0.000 0.802 276 A HN 0.764 nan 8.150 nan 0.000 0.467 277 T N -3.118 111.461 114.554 0.042 0.000 3.215 277 T HA 0.412 4.762 4.350 0.000 0.000 0.271 277 T C 1.228 175.937 174.700 0.015 0.000 1.012 277 T CA -0.107 62.019 62.100 0.044 0.000 0.899 277 T CB -0.426 68.471 68.868 0.050 0.000 1.089 277 T HN 0.186 nan 8.240 nan 0.000 0.552 278 L N 0.739 121.961 121.223 -0.002 0.000 1.989 278 L HA -0.099 4.241 4.340 0.000 0.000 0.211 278 L C 2.724 179.583 176.870 -0.019 0.000 1.071 278 L CA 1.829 56.658 54.840 -0.018 0.000 0.749 278 L CB -0.444 41.615 42.059 0.001 0.000 0.890 278 L HN 0.307 nan 8.230 nan 0.000 0.431 279 E N -0.476 119.717 120.200 -0.012 0.000 2.051 279 E HA -0.246 4.104 4.350 0.000 0.000 0.192 279 E C 1.934 178.466 176.600 -0.113 0.000 0.991 279 E CA 1.382 57.745 56.400 -0.061 0.000 0.799 279 E CB -0.413 29.244 29.700 -0.072 0.000 0.748 279 E HN 0.322 nan 8.360 nan 0.000 0.449 280 F N 1.397 121.211 119.950 -0.226 0.000 2.171 280 F HA -0.186 4.341 4.527 0.000 0.000 0.300 280 F C 2.114 177.798 175.800 -0.194 0.000 1.090 280 F CA 1.476 59.321 58.000 -0.259 0.000 1.293 280 F CB -0.320 38.555 39.000 -0.208 0.000 1.013 280 F HN -0.075 nan 8.300 nan 0.000 0.486 281 T N -0.430 114.072 114.554 -0.086 0.000 2.746 281 T HA -0.245 4.105 4.350 0.000 0.000 0.267 281 T C 1.761 176.393 174.700 -0.115 0.000 1.039 281 T CA 1.575 63.580 62.100 -0.159 0.000 1.142 281 T CB -0.300 68.454 68.868 -0.190 0.000 0.866 281 T HN 0.213 nan 8.240 nan 0.000 0.444 282 Q N 0.782 120.527 119.800 -0.093 0.000 2.084 282 Q HA -0.040 4.300 4.340 0.000 0.000 0.202 282 Q C 2.103 178.031 176.000 -0.121 0.000 0.978 282 Q CA 1.220 56.990 55.803 -0.056 0.000 0.844 282 Q CB -0.754 27.956 28.738 -0.047 0.000 0.898 282 Q HN 0.454 nan 8.270 nan 0.000 0.426 283 L N -0.444 120.632 121.223 -0.246 0.000 2.012 283 L HA -0.200 4.140 4.340 0.000 0.000 0.210 283 L C 2.185 178.887 176.870 -0.280 0.000 1.073 283 L CA 1.937 56.599 54.840 -0.296 0.000 0.748 283 L CB -0.911 40.869 42.059 -0.465 0.000 0.891 283 L HN 0.376 nan 8.230 nan 0.000 0.431 284 C N -0.374 118.695 119.300 -0.386 0.000 2.432 284 C HA -0.154 4.306 4.460 0.000 0.000 0.277 284 C C 2.693 177.712 174.990 0.049 0.000 1.249 284 C CA 0.992 59.859 59.018 -0.251 0.000 1.725 284 C CB -0.986 26.490 27.740 -0.441 0.000 2.028 284 C HN 0.609 nan 8.230 nan 0.000 0.477 285 I N 1.201 121.845 120.570 0.122 0.000 2.208 285 I HA -0.222 3.948 4.170 0.000 0.000 0.245 285 I C 2.073 178.210 176.117 0.033 0.000 1.097 285 I CA 1.618 63.005 61.300 0.145 0.000 1.363 285 I CB -0.607 37.468 38.000 0.124 0.000 1.051 285 I HN 0.336 nan 8.210 nan 0.000 0.413 286 D N 0.855 121.239 120.400 -0.027 0.000 2.144 286 D HA -0.110 4.530 4.640 0.000 0.000 0.199 286 D C 1.978 178.233 176.300 -0.074 0.000 0.984 286 D CA 1.235 55.196 54.000 -0.066 0.000 0.834 286 D CB -0.192 40.543 40.800 -0.108 0.000 0.955 286 D HN 0.342 nan 8.370 nan 0.000 0.465 287 L N -0.703 120.480 121.223 -0.067 0.000 2.627 287 L HA 0.232 4.572 4.340 0.000 0.000 0.232 287 L C 1.524 178.371 176.870 -0.038 0.000 1.150 287 L CA 0.320 55.121 54.840 -0.065 0.000 0.917 287 L CB -0.033 41.977 42.059 -0.081 0.000 1.104 287 L HN 0.146 nan 8.230 nan 0.000 0.445 288 G N -1.311 107.483 108.800 -0.010 0.000 2.218 288 G HA2 -0.300 3.660 3.960 0.000 0.000 0.216 288 G HA3 -0.300 3.660 3.960 0.000 0.000 0.216 288 G C -0.021 174.902 174.900 0.038 0.000 0.994 288 G CA -0.357 44.738 45.100 -0.008 0.000 0.637 288 G HN 0.299 nan 8.290 nan 0.000 0.505 289 W N 2.575 123.815 121.300 -0.100 0.000 2.231 289 W HA 0.609 5.269 4.660 0.000 0.000 0.341 289 W C 0.318 176.803 176.519 -0.056 0.000 1.298 289 W CA 0.007 57.304 57.345 -0.080 0.000 1.266 289 W CB 0.671 30.082 29.460 -0.082 0.000 1.172 289 W HN 0.016 nan 8.180 nan 0.000 0.568 290 K N 8.284 128.182 120.400 -0.837 0.000 2.267 290 K HA 0.315 4.635 4.320 0.000 0.000 0.282 290 K C -2.330 173.466 176.600 -1.340 0.000 1.078 290 K CA -2.361 53.449 56.287 -0.795 0.000 0.903 290 K CB 0.437 32.651 32.500 -0.477 0.000 1.111 290 K HN 0.140 nan 8.250 nan 0.000 0.475 291 P HA 0.125 nan 4.420 nan 0.000 0.271 291 P C -0.534 176.320 177.300 -0.742 0.000 1.220 291 P CA -0.067 62.457 63.100 -0.960 0.000 0.768 291 P CB 1.000 32.245 31.700 -0.758 0.000 0.848 292 R N 1.889 122.048 120.500 -0.567 0.000 2.397 292 R HA 0.124 4.464 4.340 0.000 0.000 0.241 292 R C 0.056 176.214 176.300 -0.237 0.000 0.914 292 R CA -0.299 55.643 56.100 -0.263 0.000 1.071 292 R CB -0.378 29.871 30.300 -0.085 0.000 1.116 292 R HN 0.425 nan 8.270 nan 0.000 0.524 293 Y N -0.373 119.500 120.300 -0.712 0.000 3.305 293 Y HA -0.297 4.253 4.550 0.000 0.000 0.214 293 Y C 1.000 176.712 175.900 -0.313 0.000 1.185 293 Y CA 0.559 58.110 58.100 -0.915 0.000 1.326 293 Y CB -1.993 36.126 38.460 -0.569 0.000 1.367 293 Y HN 0.235 nan 8.280 nan 0.000 0.588 294 G N -0.366 108.451 108.800 0.028 0.000 2.535 294 G HA2 0.436 4.396 3.960 0.000 0.000 0.303 294 G HA3 0.436 4.396 3.960 0.000 0.000 0.303 294 G C 0.665 175.661 174.900 0.160 0.000 1.237 294 G CA -0.423 44.752 45.100 0.126 0.000 0.986 294 G HN 0.332 nan 8.290 nan 0.000 0.494 295 R N -1.363 119.151 120.500 0.023 0.000 2.161 295 R HA 0.151 4.491 4.340 0.000 0.000 0.213 295 R C 0.017 175.930 176.300 -0.646 0.000 1.055 295 R CA 0.647 56.588 56.100 -0.265 0.000 0.996 295 R CB -0.017 30.082 30.300 -0.335 0.000 0.901 295 R HN 0.379 nan 8.270 nan 0.000 0.456 296 F N 1.005 120.930 119.950 -0.042 0.000 2.577 296 F HA 0.285 4.812 4.527 0.000 0.000 0.342 296 F C -1.105 174.663 175.800 -0.053 0.000 1.479 296 F CA -1.154 56.574 58.000 -0.454 0.000 1.110 296 F CB 0.841 39.419 39.000 -0.703 0.000 1.306 296 F HN -0.258 nan 8.300 nan 0.000 0.554 297 D N 1.585 122.176 120.400 0.318 0.000 2.316 297 D HA 0.216 4.856 4.640 0.000 0.000 0.245 297 D C 0.183 176.774 176.300 0.485 0.000 1.171 297 D CA 0.016 54.274 54.000 0.429 0.000 0.856 297 D CB 2.197 43.300 40.800 0.505 0.000 1.090 297 D HN -0.044 nan 8.370 nan 0.000 0.476 298 V N 3.714 123.877 119.914 0.416 0.000 2.529 298 V HA -0.001 4.119 4.120 0.000 0.000 0.292 298 V C 1.045 177.198 176.094 0.099 0.000 1.028 298 V CA -0.291 62.130 62.300 0.202 0.000 1.074 298 V CB 0.149 32.031 31.823 0.098 0.000 0.958 298 V HN 0.346 nan 8.190 nan 0.000 0.481 299 L N 8.171 129.347 121.223 -0.078 0.000 2.464 299 L HA 0.312 4.652 4.340 0.000 0.000 0.264 299 L C -1.727 174.980 176.870 -0.272 0.000 1.199 299 L CA -1.265 53.386 54.840 -0.315 0.000 0.818 299 L CB 0.607 42.547 42.059 -0.198 0.000 1.102 299 L HN 0.483 nan 8.230 nan 0.000 0.473 300 P HA 0.195 nan 4.420 nan 0.000 0.279 300 P C -1.034 176.250 177.300 -0.028 0.000 1.252 300 P CA -0.572 62.399 63.100 -0.214 0.000 0.811 300 P CB 0.993 32.460 31.700 -0.389 0.000 1.035 301 L N 1.505 122.793 121.223 0.108 0.000 2.360 301 L HA 0.183 4.523 4.340 0.000 0.000 0.276 301 L C 0.331 177.317 176.870 0.194 0.000 1.121 301 L CA -0.548 54.390 54.840 0.164 0.000 0.845 301 L CB 0.728 42.911 42.059 0.207 0.000 1.143 301 L HN 0.109 nan 8.230 nan 0.000 0.452 302 V N 6.176 126.215 119.914 0.208 0.000 2.259 302 V HA 0.278 4.398 4.120 0.000 0.000 0.267 302 V C 0.284 176.423 176.094 0.074 0.000 1.051 302 V CA -0.311 62.063 62.300 0.124 0.000 0.830 302 V CB 0.686 32.613 31.823 0.174 0.000 1.080 302 V HN 0.500 nan 8.190 nan 0.000 0.467 303 L N 4.049 125.313 121.223 0.067 0.000 2.334 303 L HA 0.611 4.951 4.340 0.000 0.000 0.277 303 L C 0.055 176.850 176.870 -0.125 0.000 1.075 303 L CA -0.203 54.641 54.840 0.007 0.000 0.804 303 L CB 1.246 43.300 42.059 -0.009 0.000 1.174 303 L HN 0.560 nan 8.230 nan 0.000 0.438 304 Q N 2.600 122.334 119.800 -0.110 0.000 2.310 304 Q HA 0.723 5.063 4.340 0.000 0.000 0.270 304 Q C -1.687 174.213 176.000 -0.168 0.000 1.025 304 Q CA -0.629 55.069 55.803 -0.174 0.000 0.772 304 Q CB 2.212 30.923 28.738 -0.044 0.000 1.253 304 Q HN 0.786 nan 8.270 nan 0.000 0.450 305 A N 3.578 126.232 122.820 -0.276 0.000 2.371 305 A HA 0.492 4.812 4.320 0.000 0.000 0.311 305 A C -0.426 176.701 177.584 -0.761 0.000 1.068 305 A CA -0.153 51.506 52.037 -0.630 0.000 0.744 305 A CB 1.266 20.123 19.000 -0.239 0.000 1.239 305 A HN 1.009 nan 8.150 nan 0.000 0.435 306 D N 1.332 120.886 120.400 -1.410 0.000 2.708 306 D HA -0.096 4.544 4.640 0.000 0.000 0.236 306 D C 1.265 177.438 176.300 -0.212 0.000 1.146 306 D CA 2.689 56.296 54.000 -0.655 0.000 0.662 306 D CB -1.047 39.533 40.800 -0.368 0.000 1.059 306 D HN 2.221 nan 8.370 nan 0.000 0.428 307 G N -0.986 107.710 108.800 -0.173 0.000 2.220 307 G HA2 -0.421 3.540 3.960 0.000 0.000 0.269 307 G HA3 -0.421 3.540 3.960 0.000 0.000 0.269 307 G C 0.427 175.348 174.900 0.035 0.000 0.977 307 G CA 0.867 45.969 45.100 0.004 0.000 0.634 307 G HN 0.621 nan 8.290 nan 0.000 0.539 308 Q N 1.134 120.901 119.800 -0.054 0.000 2.492 308 Q HA 0.464 4.804 4.340 0.000 0.000 0.238 308 Q C 0.384 176.346 176.000 -0.063 0.000 1.045 308 Q CA -0.121 55.661 55.803 -0.034 0.000 0.934 308 Q CB 0.318 29.014 28.738 -0.070 0.000 1.276 308 Q HN 0.385 nan 8.270 nan 0.000 0.521 309 D N 2.289 122.663 120.400 -0.044 0.000 2.423 309 D HA 0.086 4.726 4.640 0.000 0.000 0.238 309 D C -2.173 173.927 176.300 -0.334 0.000 1.142 309 D CA -0.846 53.044 54.000 -0.184 0.000 0.884 309 D CB 0.095 40.907 40.800 0.021 0.000 1.199 309 D HN 0.294 nan 8.370 nan 0.000 0.438 310 P HA 0.069 nan 4.420 nan 0.000 0.271 310 P C -0.740 176.373 177.300 -0.313 0.000 1.216 310 P CA -0.041 62.682 63.100 -0.629 0.000 0.771 310 P CB 0.811 31.710 31.700 -1.334 0.000 0.864 311 E N 1.116 121.210 120.200 -0.176 0.000 2.195 311 E HA 0.395 4.745 4.350 0.000 0.000 0.271 311 E C -0.549 175.968 176.600 -0.138 0.000 0.923 311 E CA -1.201 55.101 56.400 -0.163 0.000 0.790 311 E CB 1.833 31.452 29.700 -0.136 0.000 1.155 311 E HN 0.180 nan 8.360 nan 0.000 0.402 312 V N 3.278 123.010 119.914 -0.303 0.000 2.509 312 V HA 0.407 4.527 4.120 0.000 0.000 0.284 312 V C -0.626 175.217 176.094 -0.419 0.000 1.047 312 V CA -0.342 61.843 62.300 -0.193 0.000 0.952 312 V CB 0.170 31.913 31.823 -0.134 0.000 0.988 312 V HN 0.523 nan 8.190 nan 0.000 0.469 313 F N 1.328 121.176 119.950 -0.171 0.000 2.573 313 F HA 0.425 4.952 4.527 0.000 0.000 0.316 313 F C 0.294 176.024 175.800 -0.117 0.000 1.148 313 F CA -0.719 57.086 58.000 -0.326 0.000 0.940 313 F CB 1.651 40.183 39.000 -0.779 0.000 1.214 313 F HN 0.403 nan 8.300 nan 0.000 0.448 314 E N 3.419 123.695 120.200 0.127 0.000 2.338 314 E HA 0.334 4.684 4.350 0.000 0.000 0.272 314 E C -0.467 176.329 176.600 0.327 0.000 1.029 314 E CA -0.388 56.150 56.400 0.231 0.000 0.872 314 E CB 1.402 31.248 29.700 0.243 0.000 1.015 314 E HN 0.459 nan 8.360 nan 0.000 0.417 315 I N 4.988 125.726 120.570 0.280 0.000 2.396 315 I HA 0.103 4.273 4.170 0.000 0.000 0.289 315 I C -2.045 174.196 176.117 0.207 0.000 1.056 315 I CA -2.046 59.410 61.300 0.260 0.000 1.365 315 I CB 0.340 38.413 38.000 0.122 0.000 1.407 315 I HN 0.173 nan 8.210 nan 0.000 0.509 316 P HA 0.042 nan 4.420 nan 0.000 0.257 316 P C -1.974 175.386 177.300 0.101 0.000 1.189 316 P CA -0.750 62.439 63.100 0.148 0.000 0.780 316 P CB 0.089 31.861 31.700 0.120 0.000 0.772 317 P HA -0.239 nan 4.420 nan 0.000 0.218 317 P C 0.849 178.189 177.300 0.066 0.000 1.150 317 P CA 1.439 64.593 63.100 0.090 0.000 0.841 317 P CB -0.021 31.735 31.700 0.094 0.000 0.784 318 D N -1.384 119.050 120.400 0.057 0.000 2.310 318 D HA -0.062 4.578 4.640 0.000 0.000 0.212 318 D C 1.762 178.081 176.300 0.032 0.000 0.965 318 D CA 0.868 54.892 54.000 0.041 0.000 0.879 318 D CB -0.180 40.642 40.800 0.036 0.000 0.921 318 D HN 0.279 nan 8.370 nan 0.000 0.510 319 L N 0.183 121.425 121.223 0.032 0.000 2.375 319 L HA 0.044 4.384 4.340 0.000 0.000 0.215 319 L C 0.592 177.475 176.870 0.021 0.000 1.108 319 L CA 0.153 55.003 54.840 0.018 0.000 0.830 319 L CB 0.552 42.611 42.059 -0.001 0.000 0.959 319 L HN -0.230 nan 8.230 nan 0.000 0.457 320 V N 2.317 122.249 119.914 0.031 0.000 2.322 320 V HA 0.105 4.225 4.120 0.000 0.000 0.258 320 V C 0.035 176.157 176.094 0.047 0.000 1.074 320 V CA -0.427 61.892 62.300 0.032 0.000 0.909 320 V CB 0.931 32.774 31.823 0.033 0.000 1.090 320 V HN 0.061 nan 8.190 nan 0.000 0.486 321 L N 5.961 127.213 121.223 0.048 0.000 2.319 321 L HA 0.465 4.805 4.340 0.000 0.000 0.280 321 L C 0.143 177.037 176.870 0.040 0.000 1.099 321 L CA 0.759 55.619 54.840 0.034 0.000 0.828 321 L CB 0.525 42.598 42.059 0.024 0.000 1.150 321 L HN 0.657 nan 8.230 nan 0.000 0.442 322 E N 3.341 123.544 120.200 0.006 0.000 2.299 322 E HA 0.621 4.971 4.350 0.000 0.000 0.265 322 E C -1.434 175.094 176.600 -0.120 0.000 0.911 322 E CA -1.087 55.307 56.400 -0.011 0.000 0.789 322 E CB 2.458 32.182 29.700 0.041 0.000 1.246 322 E HN 0.393 nan 8.360 nan 0.000 0.427 323 V N 1.555 121.357 119.914 -0.185 0.000 2.495 323 V HA 0.269 4.389 4.120 0.000 0.000 0.298 323 V C -0.380 175.643 176.094 -0.118 0.000 1.031 323 V CA -0.762 61.372 62.300 -0.276 0.000 0.871 323 V CB 1.866 33.267 31.823 -0.705 0.000 0.988 323 V HN 0.709 nan 8.190 nan 0.000 0.432 324 T N 6.216 120.718 114.554 -0.085 0.000 2.780 324 T HA 0.380 4.731 4.350 0.000 0.000 0.294 324 T C 0.128 174.853 174.700 0.041 0.000 0.949 324 T CA -0.533 61.551 62.100 -0.027 0.000 1.074 324 T CB 0.492 69.348 68.868 -0.020 0.000 0.910 324 T HN 0.349 nan 8.240 nan 0.000 0.501 325 M N 3.759 123.430 119.600 0.118 0.000 2.227 325 M HA 0.305 4.785 4.480 0.000 0.000 0.349 325 M C 0.400 176.881 176.300 0.301 0.000 1.443 325 M CA 0.313 55.762 55.300 0.249 0.000 1.110 325 M CB -0.467 32.371 32.600 0.397 0.000 1.773 325 M HN 0.654 nan 8.290 nan 0.000 0.463 326 E N 1.076 121.413 120.200 0.228 0.000 2.314 326 E HA 0.327 4.677 4.350 0.000 0.000 0.272 326 E C -1.117 175.494 176.600 0.017 0.000 0.884 326 E CA -0.684 55.841 56.400 0.209 0.000 0.753 326 E CB 2.537 32.347 29.700 0.183 0.000 1.213 326 E HN 0.515 nan 8.360 nan 0.000 0.432 327 H N 3.777 122.704 119.070 -0.238 0.000 2.463 327 H HA 0.228 4.784 4.556 0.000 0.000 0.332 327 H C -1.842 173.187 175.328 -0.499 0.000 1.127 327 H CA -2.291 53.445 56.048 -0.521 0.000 1.238 327 H CB 1.732 31.113 29.762 -0.636 0.000 1.478 327 H HN 0.345 nan 8.280 nan 0.000 0.499 328 P HA -0.054 nan 4.420 nan 0.000 0.234 328 P C 0.469 177.566 177.300 -0.338 0.000 1.167 328 P CA 0.884 63.479 63.100 -0.842 0.000 0.763 328 P CB 0.788 31.898 31.700 -0.984 0.000 0.835 329 K N -1.303 119.060 120.400 -0.063 0.000 2.606 329 K HA 0.132 4.452 4.320 0.000 0.000 0.199 329 K C 0.696 177.201 176.600 -0.159 0.000 1.403 329 K CA 0.254 56.447 56.287 -0.156 0.000 1.011 329 K CB -0.180 32.124 32.500 -0.327 0.000 1.623 329 K HN 0.203 nan 8.250 nan 0.000 0.512 330 Y N 3.419 123.562 120.300 -0.263 0.000 2.584 330 Y HA 0.038 4.588 4.550 0.000 0.000 0.351 330 Y C 1.375 176.962 175.900 -0.522 0.000 1.030 330 Y CA -0.593 57.116 58.100 -0.653 0.000 1.332 330 Y CB 0.585 38.171 38.460 -1.456 0.000 1.148 330 Y HN -0.013 nan 8.280 nan 0.000 0.528 331 E N 3.833 123.972 120.200 -0.101 0.000 2.274 331 E HA -0.174 4.176 4.350 0.000 0.000 0.194 331 E C 1.686 178.310 176.600 0.041 0.000 0.996 331 E CA 0.657 57.057 56.400 0.000 0.000 0.840 331 E CB -0.149 29.593 29.700 0.071 0.000 0.772 331 E HN 0.894 nan 8.360 nan 0.000 0.491 332 W N -0.447 120.941 121.300 0.147 0.000 2.825 332 W HA -0.004 4.656 4.660 0.000 0.000 0.243 332 W C 1.403 177.971 176.519 0.082 0.000 1.293 332 W CA -0.270 57.121 57.345 0.076 0.000 1.403 332 W CB -1.075 28.390 29.460 0.007 0.000 1.134 332 W HN -0.107 nan 8.180 nan 0.000 0.666 333 F N 3.374 123.114 119.950 -0.349 0.000 2.102 333 F HA -0.297 4.230 4.527 0.000 0.000 0.298 333 F C 2.797 178.600 175.800 0.005 0.000 1.105 333 F CA 3.142 60.998 58.000 -0.240 0.000 1.239 333 F CB -0.476 38.337 39.000 -0.312 0.000 0.991 333 F HN -0.039 nan 8.300 nan 0.000 0.474 334 Q N 0.129 120.035 119.800 0.177 0.000 2.291 334 Q HA -0.201 4.139 4.340 0.000 0.000 0.206 334 Q C 1.466 177.502 176.000 0.060 0.000 0.976 334 Q CA 1.962 57.839 55.803 0.123 0.000 0.875 334 Q CB -1.070 27.740 28.738 0.120 0.000 0.927 334 Q HN 0.496 nan 8.270 nan 0.000 0.450 335 E N 0.578 120.826 120.200 0.079 0.000 2.338 335 E HA -0.070 4.280 4.350 0.000 0.000 0.197 335 E C 1.441 178.059 176.600 0.030 0.000 1.007 335 E CA 0.682 57.127 56.400 0.075 0.000 0.849 335 E CB -0.123 29.652 29.700 0.125 0.000 0.774 335 E HN 0.466 nan 8.360 nan 0.000 0.506 336 L N -0.171 121.028 121.223 -0.040 0.000 2.478 336 L HA 0.051 4.391 4.340 0.000 0.000 0.223 336 L C 1.327 178.173 176.870 -0.040 0.000 1.140 336 L CA 0.290 55.071 54.840 -0.100 0.000 0.842 336 L CB -0.383 41.483 42.059 -0.322 0.000 0.953 336 L HN 0.182 nan 8.230 nan 0.000 0.452 337 G N 1.359 110.155 108.800 -0.006 0.000 2.366 337 G HA2 -0.281 3.679 3.960 0.000 0.000 0.299 337 G HA3 -0.281 3.679 3.960 0.000 0.000 0.299 337 G C -0.005 174.926 174.900 0.052 0.000 1.020 337 G CA 0.136 45.262 45.100 0.043 0.000 1.026 337 G HN 0.259 nan 8.290 nan 0.000 0.512 338 L N -0.883 120.314 121.223 -0.044 0.000 2.344 338 L HA 0.863 5.203 4.340 0.000 0.000 0.272 338 L C 0.546 177.295 176.870 -0.202 0.000 1.035 338 L CA -0.796 53.966 54.840 -0.130 0.000 0.807 338 L CB 1.942 43.859 42.059 -0.236 0.000 1.237 338 L HN 0.558 nan 8.230 nan 0.000 0.442 339 K N 0.269 120.423 120.400 -0.410 0.000 2.615 339 K HA 0.490 4.810 4.320 0.000 0.000 0.291 339 K C -2.104 174.500 176.600 0.006 0.000 1.017 339 K CA -1.067 55.088 56.287 -0.221 0.000 0.882 339 K CB 2.088 34.373 32.500 -0.359 0.000 1.522 339 K HN 0.573 nan 8.250 nan 0.000 0.412 340 W N 2.066 123.332 121.300 -0.057 0.000 3.213 340 W HA 0.338 4.998 4.660 0.000 0.000 0.318 340 W C -1.242 175.291 176.519 0.025 0.000 1.248 340 W CA -0.826 56.541 57.345 0.035 0.000 1.187 340 W CB 1.579 30.945 29.460 -0.157 0.000 1.403 340 W HN 0.703 nan 8.180 nan 0.000 0.556 341 Y N 1.076 121.215 120.300 -0.269 0.000 2.397 341 Y HA 0.486 5.036 4.550 0.000 0.000 0.335 341 Y C 0.764 176.818 175.900 0.256 0.000 1.213 341 Y CA 0.216 58.267 58.100 -0.082 0.000 1.391 341 Y CB 0.232 38.525 38.460 -0.278 0.000 1.293 341 Y HN 0.340 nan 8.280 nan 0.000 0.557 342 A N 2.623 125.657 122.820 0.357 0.000 2.218 342 A HA 0.166 4.486 4.320 0.000 0.000 0.209 342 A C 0.223 178.157 177.584 0.584 0.000 1.168 342 A CA 0.016 52.333 52.037 0.466 0.000 0.804 342 A CB -0.222 18.898 19.000 0.199 0.000 0.834 342 A HN 0.646 nan 8.150 nan 0.000 0.482 343 L N 1.993 123.526 121.223 0.517 0.000 2.277 343 L HA 0.426 4.766 4.340 0.000 0.000 0.284 343 L C -2.587 174.443 176.870 0.266 0.000 1.028 343 L CA -2.201 52.839 54.840 0.334 0.000 0.835 343 L CB 1.581 43.745 42.059 0.176 0.000 1.215 343 L HN -0.055 nan 8.230 nan 0.000 0.425 344 P HA 0.376 nan 4.420 nan 0.000 0.288 344 P C -1.425 175.774 177.300 -0.167 0.000 1.363 344 P CA -0.300 62.626 63.100 -0.290 0.000 0.837 344 P CB 1.309 32.478 31.700 -0.885 0.000 0.981 345 A N 4.276 127.009 122.820 -0.146 0.000 2.357 345 A HA 0.466 4.786 4.320 0.000 0.000 0.295 345 A C -0.390 177.001 177.584 -0.322 0.000 1.121 345 A CA -0.671 51.230 52.037 -0.226 0.000 0.742 345 A CB 1.253 20.111 19.000 -0.236 0.000 1.181 345 A HN 0.277 nan 8.150 nan 0.000 0.454 346 V N 2.375 121.984 119.914 -0.509 0.000 2.470 346 V HA 0.385 4.505 4.120 0.000 0.000 0.276 346 V C 1.230 176.901 176.094 -0.705 0.000 1.040 346 V CA 0.844 62.774 62.300 -0.617 0.000 1.008 346 V CB 0.849 32.170 31.823 -0.836 0.000 0.990 346 V HN 1.118 nan 8.190 nan 0.000 0.477 347 A N 4.130 126.706 122.820 -0.408 0.000 2.229 347 A HA 0.108 4.428 4.320 0.000 0.000 0.211 347 A C 1.303 178.781 177.584 -0.177 0.000 1.193 347 A CA 0.442 52.307 52.037 -0.287 0.000 0.879 347 A CB -0.159 18.729 19.000 -0.187 0.000 0.911 347 A HN 0.923 nan 8.150 nan 0.000 0.492 348 N N -1.153 117.450 118.700 -0.161 0.000 2.273 348 N HA 0.298 5.038 4.740 0.000 0.000 0.231 348 N C 0.005 175.506 175.510 -0.014 0.000 1.134 348 N CA -0.248 52.758 53.050 -0.073 0.000 0.856 348 N CB 0.176 38.613 38.487 -0.084 0.000 1.068 348 N HN 0.290 nan 8.380 nan 0.000 0.510 349 M N 1.264 120.852 119.600 -0.020 0.000 2.444 349 M HA 0.338 4.818 4.480 0.000 0.000 0.319 349 M C -0.588 175.830 176.300 0.198 0.000 1.183 349 M CA -0.821 54.547 55.300 0.113 0.000 1.032 349 M CB 2.364 35.045 32.600 0.135 0.000 1.569 349 M HN 0.143 nan 8.290 nan 0.000 0.468 350 L N 2.848 124.230 121.223 0.266 0.000 2.307 350 L HA 0.522 4.862 4.340 0.000 0.000 0.284 350 L C -1.359 175.740 176.870 0.381 0.000 1.023 350 L CA -0.993 54.023 54.840 0.294 0.000 0.810 350 L CB 1.209 43.401 42.059 0.223 0.000 1.231 350 L HN 0.580 nan 8.230 nan 0.000 0.423 351 L N 5.255 126.703 121.223 0.374 0.000 2.257 351 L HA 0.437 4.777 4.340 0.000 0.000 0.290 351 L C -0.399 176.637 176.870 0.278 0.000 1.044 351 L CA 0.331 55.326 54.840 0.259 0.000 0.810 351 L CB 0.992 43.161 42.059 0.184 0.000 1.193 351 L HN 0.619 nan 8.230 nan 0.000 0.425 352 E N 4.963 125.279 120.200 0.193 0.000 2.151 352 E HA 0.501 4.851 4.350 0.000 0.000 0.275 352 E C -1.864 174.766 176.600 0.049 0.000 0.936 352 E CA -0.383 56.116 56.400 0.166 0.000 0.777 352 E CB 1.823 31.688 29.700 0.274 0.000 1.108 352 E HN 0.519 nan 8.360 nan 0.000 0.401 353 V N 3.191 123.101 119.914 -0.007 0.000 2.752 353 V HA 0.485 4.605 4.120 0.000 0.000 0.302 353 V C 0.212 176.176 176.094 -0.217 0.000 1.133 353 V CA 0.435 62.622 62.300 -0.188 0.000 0.919 353 V CB 1.347 32.962 31.823 -0.346 0.000 1.026 353 V HN 0.861 nan 8.190 nan 0.000 0.429 354 G N 4.471 113.176 108.800 -0.158 0.000 2.395 354 G HA2 0.082 4.042 3.960 0.000 0.000 0.300 354 G HA3 0.082 4.042 3.960 0.000 0.000 0.300 354 G C 1.580 176.614 174.900 0.223 0.000 0.998 354 G CA 1.373 46.543 45.100 0.117 0.000 1.046 354 G HN 2.757 nan 8.290 nan 0.000 0.513 355 G N -1.972 106.906 108.800 0.130 0.000 2.245 355 G HA2 -0.276 3.684 3.960 0.000 0.000 0.264 355 G HA3 -0.276 3.684 3.960 0.000 0.000 0.264 355 G C 0.537 175.477 174.900 0.066 0.000 0.985 355 G CA 0.672 45.877 45.100 0.176 0.000 0.625 355 G HN 1.307 nan 8.290 nan 0.000 0.536 356 L N 0.644 121.854 121.223 -0.021 0.000 2.357 356 L HA 0.624 4.964 4.340 0.000 0.000 0.273 356 L C 0.307 177.043 176.870 -0.223 0.000 1.080 356 L CA -0.541 54.177 54.840 -0.202 0.000 0.803 356 L CB 1.210 43.047 42.059 -0.369 0.000 1.174 356 L HN 0.196 nan 8.230 nan 0.000 0.443 357 E N 2.373 122.368 120.200 -0.343 0.000 2.210 357 E HA 0.437 4.787 4.350 0.000 0.000 0.266 357 E C -1.581 174.787 176.600 -0.386 0.000 0.883 357 E CA -0.481 55.791 56.400 -0.213 0.000 0.761 357 E CB 2.138 31.772 29.700 -0.111 0.000 1.156 357 E HN 0.268 nan 8.360 nan 0.000 0.412 358 F N 2.806 122.776 119.950 0.033 0.000 2.434 358 F HA 0.298 4.825 4.527 0.000 0.000 0.367 358 F C -1.877 173.988 175.800 0.110 0.000 1.093 358 F CA -2.108 55.931 58.000 0.065 0.000 1.085 358 F CB 1.553 40.582 39.000 0.049 0.000 1.322 358 F HN 0.341 nan 8.300 nan 0.000 0.452 359 P HA -0.049 nan 4.420 nan 0.000 0.226 359 P C -0.135 177.297 177.300 0.219 0.000 1.153 359 P CA 0.723 63.935 63.100 0.187 0.000 0.777 359 P CB 0.463 32.249 31.700 0.144 0.000 0.794 360 A N 0.013 123.013 122.820 0.299 0.000 2.457 360 A HA 0.567 4.887 4.320 0.000 0.000 0.283 360 A C -0.479 177.333 177.584 0.379 0.000 1.166 360 A CA -0.453 51.779 52.037 0.324 0.000 0.740 360 A CB 0.343 19.551 19.000 0.345 0.000 1.181 360 A HN 0.243 nan 8.150 nan 0.000 0.446 361 C N 1.199 120.649 119.300 0.251 0.000 3.355 361 C HA 0.535 4.995 4.460 0.000 0.000 0.287 361 C C -2.924 172.104 174.990 0.062 0.000 1.036 361 C CA -1.518 57.594 59.018 0.156 0.000 1.246 361 C CB -0.019 27.820 27.740 0.164 0.000 1.754 361 C HN 0.588 nan 8.230 nan 0.000 0.592 362 P HA 0.455 nan 4.420 nan 0.000 0.271 362 P C -0.657 176.575 177.300 -0.112 0.000 1.218 362 P CA 0.728 63.698 63.100 -0.217 0.000 0.780 362 P CB 0.758 32.347 31.700 -0.185 0.000 0.901 363 F N -0.305 119.549 119.950 -0.161 0.000 2.643 363 F HA 0.680 5.207 4.527 0.000 0.000 0.314 363 F C -0.924 174.753 175.800 -0.206 0.000 1.096 363 F CA -1.225 56.684 58.000 -0.152 0.000 0.953 363 F CB 1.548 40.324 39.000 -0.373 0.000 1.345 363 F HN 0.405 nan 8.300 nan 0.000 0.468 364 N N -0.252 118.539 118.700 0.152 0.000 2.591 364 N HA 0.695 5.435 4.740 0.000 0.000 0.263 364 N C -1.291 174.143 175.510 -0.126 0.000 1.308 364 N CA -0.416 52.640 53.050 0.011 0.000 0.837 364 N CB 1.965 40.489 38.487 0.062 0.000 1.548 364 N HN 1.103 nan 8.380 nan 0.000 0.493 365 G N -0.739 107.942 108.800 -0.197 0.000 3.259 365 G HA2 0.687 4.647 3.960 0.000 0.000 0.178 365 G HA3 0.687 4.647 3.960 0.000 0.000 0.178 365 G C -1.735 173.090 174.900 -0.125 0.000 1.129 365 G CA -0.746 44.142 45.100 -0.353 0.000 0.816 365 G HN 0.691 nan 8.290 nan 0.000 0.634 366 W N -1.619 119.679 121.300 -0.003 0.000 2.799 366 W HA 0.805 5.465 4.660 0.000 0.000 0.349 366 W C -1.335 175.184 176.519 -0.001 0.000 1.100 366 W CA -2.286 55.079 57.345 0.033 0.000 1.174 366 W CB 0.342 29.851 29.460 0.082 0.000 1.427 366 W HN 0.407 nan 8.180 nan 0.000 0.547 367 Y N 2.440 122.918 120.300 0.297 0.000 2.480 367 Y HA 0.164 4.714 4.550 0.000 0.000 0.338 367 Y C 0.757 176.700 175.900 0.071 0.000 1.220 367 Y CA -0.143 58.013 58.100 0.094 0.000 1.430 367 Y CB 0.907 39.332 38.460 -0.058 0.000 1.311 367 Y HN 0.453 nan 8.280 nan 0.000 0.575 368 M N 2.912 122.657 119.600 0.243 0.000 2.149 368 M HA 0.339 4.819 4.480 0.000 0.000 0.342 368 M C 1.108 177.406 176.300 -0.004 0.000 1.068 368 M CA -0.146 55.222 55.300 0.114 0.000 0.991 368 M CB 1.229 33.874 32.600 0.075 0.000 1.596 368 M HN 0.858 nan 8.290 nan 0.000 0.439 369 G N 1.921 110.661 108.800 -0.101 0.000 2.606 369 G HA2 -0.348 3.612 3.960 0.000 0.000 0.221 369 G HA3 -0.348 3.612 3.960 0.000 0.000 0.221 369 G C 1.101 175.846 174.900 -0.257 0.000 1.152 369 G CA 1.975 46.939 45.100 -0.228 0.000 0.765 369 G HN 0.867 nan 8.290 nan 0.000 0.595 370 T N -0.774 113.646 114.554 -0.224 0.000 2.977 370 T HA -0.006 4.344 4.350 0.000 0.000 0.271 370 T C 1.899 176.442 174.700 -0.262 0.000 1.105 370 T CA 1.566 63.490 62.100 -0.293 0.000 1.116 370 T CB -0.220 68.404 68.868 -0.408 0.000 0.878 370 T HN 0.562 nan 8.240 nan 0.000 0.509 371 E N 0.937 121.013 120.200 -0.206 0.000 2.077 371 E HA -0.023 4.327 4.350 0.000 0.000 0.193 371 E C 2.055 178.413 176.600 -0.403 0.000 0.989 371 E CA 1.213 57.513 56.400 -0.167 0.000 0.800 371 E CB -0.245 29.510 29.700 0.091 0.000 0.746 371 E HN 0.579 nan 8.360 nan 0.000 0.452 372 I N 0.525 120.699 120.570 -0.659 0.000 2.385 372 I HA -0.051 4.119 4.170 0.000 0.000 0.244 372 I C 2.620 178.147 176.117 -0.983 0.000 1.089 372 I CA 0.889 61.502 61.300 -1.146 0.000 1.410 372 I CB -0.469 36.737 38.000 -1.323 0.000 1.117 372 I HN 0.086 nan 8.210 nan 0.000 0.429 373 G N 0.556 109.019 108.800 -0.562 0.000 2.422 373 G HA2 -0.144 3.816 3.960 0.000 0.000 0.218 373 G HA3 -0.144 3.816 3.960 0.000 0.000 0.218 373 G C 1.572 176.391 174.900 -0.135 0.000 1.146 373 G CA 1.241 46.203 45.100 -0.230 0.000 0.769 373 G HN 0.248 nan 8.290 nan 0.000 0.547 374 V N -0.020 119.768 119.914 -0.209 0.000 2.521 374 V HA 0.101 4.221 4.120 0.000 0.000 0.239 374 V C 2.759 178.775 176.094 -0.129 0.000 1.053 374 V CA 0.756 62.971 62.300 -0.142 0.000 1.073 374 V CB -0.214 31.502 31.823 -0.177 0.000 0.746 374 V HN 0.090 nan 8.190 nan 0.000 0.476 375 R N 0.916 121.305 120.500 -0.185 0.000 2.056 375 R HA -0.039 4.301 4.340 0.000 0.000 0.227 375 R C 1.978 178.205 176.300 -0.123 0.000 1.149 375 R CA 1.598 57.618 56.100 -0.134 0.000 0.937 375 R CB -1.180 29.047 30.300 -0.123 0.000 0.835 375 R HN 0.473 nan 8.270 nan 0.000 0.430 376 D N 0.394 120.607 120.400 -0.311 0.000 2.092 376 D HA -0.134 4.506 4.640 0.000 0.000 0.193 376 D C 1.925 178.220 176.300 -0.008 0.000 0.994 376 D CA 1.201 54.990 54.000 -0.352 0.000 0.828 376 D CB -0.206 39.834 40.800 -1.266 0.000 0.963 376 D HN 0.094 nan 8.370 nan 0.000 0.450 377 F N 0.424 120.294 119.950 -0.133 0.000 2.270 377 F HA 0.020 4.547 4.527 0.000 0.000 0.295 377 F C 2.448 178.294 175.800 0.077 0.000 1.087 377 F CA -0.223 57.787 58.000 0.018 0.000 1.365 377 F CB -0.800 38.196 39.000 -0.007 0.000 1.056 377 F HN 0.037 nan 8.300 nan 0.000 0.506 378 C N -1.017 118.407 119.300 0.206 0.000 2.780 378 C HA 0.159 4.619 4.460 0.000 0.000 0.267 378 C C 0.403 175.448 174.990 0.091 0.000 1.266 378 C CA -0.644 58.454 59.018 0.133 0.000 1.709 378 C CB -0.823 26.961 27.740 0.074 0.000 1.975 378 C HN 0.080 nan 8.230 nan 0.000 0.582 379 D N 1.673 122.124 120.400 0.085 0.000 2.425 379 D HA 0.096 4.736 4.640 0.000 0.000 0.247 379 D C 1.551 177.904 176.300 0.089 0.000 1.147 379 D CA 0.432 54.471 54.000 0.066 0.000 0.879 379 D CB 1.068 41.903 40.800 0.059 0.000 1.179 379 D HN 0.398 nan 8.370 nan 0.000 0.456 380 T N 0.392 114.986 114.554 0.067 0.000 2.881 380 T HA -0.250 4.100 4.350 0.000 0.000 0.270 380 T C 1.081 175.819 174.700 0.062 0.000 1.068 380 T CA 0.952 63.093 62.100 0.068 0.000 1.131 380 T CB -0.065 68.836 68.868 0.055 0.000 0.871 380 T HN 0.318 nan 8.240 nan 0.000 0.479 381 Q N 0.414 120.249 119.800 0.058 0.000 2.247 381 Q HA 0.404 4.744 4.340 0.000 0.000 0.205 381 Q C 1.180 177.215 176.000 0.058 0.000 0.896 381 Q CA -0.101 55.732 55.803 0.050 0.000 0.950 381 Q CB 0.162 28.927 28.738 0.046 0.000 1.054 381 Q HN 0.362 nan 8.270 nan 0.000 0.482 382 R N -1.010 119.541 120.500 0.085 0.000 2.720 382 R HA 0.288 4.628 4.340 0.000 0.000 0.100 382 R C 0.783 177.123 176.300 0.066 0.000 1.008 382 R CA -0.371 55.802 56.100 0.121 0.000 0.823 382 R CB -0.981 29.465 30.300 0.243 0.000 0.714 382 R HN 0.097 nan 8.270 nan 0.000 0.365 383 Y N 1.568 121.997 120.300 0.215 0.000 2.457 383 Y HA 0.019 4.569 4.550 0.000 0.000 0.292 383 Y C 0.551 176.540 175.900 0.149 0.000 1.125 383 Y CA 0.577 58.807 58.100 0.216 0.000 1.254 383 Y CB -0.187 38.491 38.460 0.364 0.000 1.012 383 Y HN 0.428 nan 8.280 nan 0.000 0.555 384 N N 0.905 119.758 118.700 0.255 0.000 2.669 384 N HA -0.223 4.517 4.740 0.000 0.000 0.266 384 N C 0.340 175.947 175.510 0.161 0.000 1.024 384 N CA 0.838 53.992 53.050 0.173 0.000 0.766 384 N CB -1.264 37.292 38.487 0.115 0.000 0.898 384 N HN 0.670 nan 8.380 nan 0.000 0.548 385 I N -3.252 117.423 120.570 0.175 0.000 3.883 385 I HA 0.105 4.275 4.170 0.000 0.000 0.326 385 I C 1.775 177.974 176.117 0.137 0.000 1.283 385 I CA -0.374 60.995 61.300 0.115 0.000 1.161 385 I CB -0.055 37.963 38.000 0.030 0.000 1.012 385 I HN 0.141 nan 8.210 nan 0.000 0.421 386 L N 1.927 123.258 121.223 0.181 0.000 1.997 386 L HA -0.261 4.080 4.340 0.000 0.000 0.216 386 L C 2.580 179.672 176.870 0.371 0.000 1.074 386 L CA 2.266 57.254 54.840 0.246 0.000 0.763 386 L CB -0.755 41.414 42.059 0.184 0.000 0.890 386 L HN 0.486 nan 8.230 nan 0.000 0.434 387 E N -1.076 119.309 120.200 0.308 0.000 2.106 387 E HA -0.263 4.087 4.350 0.000 0.000 0.192 387 E C 2.118 178.697 176.600 -0.034 0.000 0.984 387 E CA 1.199 57.690 56.400 0.152 0.000 0.806 387 E CB -0.087 29.661 29.700 0.080 0.000 0.750 387 E HN 0.629 nan 8.360 nan 0.000 0.458 388 E N -0.151 120.047 120.200 -0.004 0.000 2.106 388 E HA -0.137 4.213 4.350 0.000 0.000 0.192 388 E C 2.031 178.566 176.600 -0.108 0.000 0.984 388 E CA 0.995 57.348 56.400 -0.079 0.000 0.806 388 E CB 0.274 29.942 29.700 -0.053 0.000 0.750 388 E HN 0.151 nan 8.360 nan 0.000 0.458 389 V N 0.335 120.264 119.914 0.024 0.000 2.626 389 V HA -0.142 3.978 4.120 0.000 0.000 0.252 389 V C 2.234 178.351 176.094 0.039 0.000 1.067 389 V CA 1.589 63.958 62.300 0.115 0.000 1.081 389 V CB -0.538 31.466 31.823 0.302 0.000 0.686 389 V HN 0.390 nan 8.190 nan 0.000 0.468 390 G N 0.241 109.061 108.800 0.034 0.000 2.414 390 G HA2 -0.188 3.772 3.960 0.000 0.000 0.215 390 G HA3 -0.188 3.772 3.960 0.000 0.000 0.215 390 G C 1.735 176.475 174.900 -0.268 0.000 1.188 390 G CA 0.474 45.541 45.100 -0.056 0.000 0.783 390 G HN 0.414 nan 8.290 nan 0.000 0.537 391 R N -0.049 120.243 120.500 -0.347 0.000 2.073 391 R HA -0.006 4.334 4.340 0.000 0.000 0.234 391 R C 2.730 178.764 176.300 -0.443 0.000 1.134 391 R CA 0.936 56.815 56.100 -0.370 0.000 0.952 391 R CB -0.305 29.799 30.300 -0.326 0.000 0.850 391 R HN 0.147 nan 8.270 nan 0.000 0.433 392 R N 0.567 120.698 120.500 -0.615 0.000 2.127 392 R HA -0.078 4.262 4.340 0.000 0.000 0.238 392 R C 2.048 177.727 176.300 -1.035 0.000 1.134 392 R CA 1.347 56.771 56.100 -1.127 0.000 0.975 392 R CB -0.345 28.743 30.300 -2.020 0.000 0.865 392 R HN 0.351 nan 8.270 nan 0.000 0.447 393 M N -0.872 118.370 119.600 -0.597 0.000 2.558 393 M HA 0.073 4.553 4.480 0.000 0.000 0.255 393 M C 0.840 177.014 176.300 -0.211 0.000 1.113 393 M CA 0.938 56.048 55.300 -0.316 0.000 1.097 393 M CB 0.320 32.862 32.600 -0.098 0.000 1.426 393 M HN 0.403 nan 8.290 nan 0.000 0.488 394 G N 1.530 110.179 108.800 -0.251 0.000 2.137 394 G HA2 -0.220 3.740 3.960 0.000 0.000 0.237 394 G HA3 -0.220 3.740 3.960 0.000 0.000 0.237 394 G C -0.030 174.787 174.900 -0.137 0.000 1.002 394 G CA -0.290 44.701 45.100 -0.182 0.000 0.702 394 G HN 0.373 nan 8.290 nan 0.000 0.515 395 L N 0.381 121.514 121.223 -0.150 0.000 2.439 395 L HA 0.416 4.756 4.340 0.000 0.000 0.261 395 L C 1.189 177.918 176.870 -0.235 0.000 1.153 395 L CA -0.659 54.113 54.840 -0.113 0.000 0.808 395 L CB 0.582 42.636 42.059 -0.008 0.000 1.126 395 L HN 0.424 nan 8.230 nan 0.000 0.460 396 E N -0.175 119.920 120.200 -0.175 0.000 1.856 396 E HA 0.037 4.387 4.350 0.000 0.000 0.263 396 E C 0.570 176.889 176.600 -0.468 0.000 1.137 396 E CA -0.119 56.147 56.400 -0.223 0.000 1.007 396 E CB -0.008 29.654 29.700 -0.062 0.000 1.117 396 E HN 0.710 nan 8.360 nan 0.000 0.438 397 T N -0.903 113.112 114.554 -0.898 0.000 3.155 397 T HA -0.113 4.237 4.350 0.000 0.000 0.264 397 T C 0.751 174.930 174.700 -0.868 0.000 1.160 397 T CA 0.536 61.680 62.100 -1.593 0.000 1.075 397 T CB -0.282 67.637 68.868 -1.582 0.000 0.921 397 T HN 0.450 nan 8.240 nan 0.000 0.533 398 H N 0.327 119.233 119.070 -0.274 0.000 2.652 398 H HA 0.283 4.839 4.556 0.000 0.000 0.274 398 H C 0.002 175.345 175.328 0.025 0.000 1.021 398 H CA 0.094 56.093 56.048 -0.083 0.000 1.187 398 H CB 0.703 30.415 29.762 -0.084 0.000 1.505 398 H HN 0.369 nan 8.280 nan 0.000 0.530 399 T N 1.973 116.618 114.554 0.153 0.000 2.934 399 T HA 0.234 4.584 4.350 0.000 0.000 0.328 399 T C 1.520 176.389 174.700 0.282 0.000 1.068 399 T CA -0.370 61.838 62.100 0.180 0.000 1.018 399 T CB 1.514 70.456 68.868 0.124 0.000 1.009 399 T HN 0.049 nan 8.240 nan 0.000 0.471 400 L N 1.811 123.186 121.223 0.252 0.000 2.043 400 L HA -0.157 4.183 4.340 0.000 0.000 0.212 400 L C 2.764 179.710 176.870 0.127 0.000 1.075 400 L CA 1.438 56.400 54.840 0.203 0.000 0.752 400 L CB -0.411 41.716 42.059 0.114 0.000 0.891 400 L HN 0.749 nan 8.230 nan 0.000 0.432 401 A N -0.429 122.456 122.820 0.109 0.000 2.225 401 A HA -0.159 4.161 4.320 0.000 0.000 0.215 401 A C 2.359 179.998 177.584 0.090 0.000 1.164 401 A CA 1.451 53.534 52.037 0.076 0.000 0.710 401 A CB -0.520 18.517 19.000 0.063 0.000 0.780 401 A HN 0.560 nan 8.150 nan 0.000 0.473 402 S N -0.584 115.203 115.700 0.146 0.000 2.522 402 S HA 0.109 4.579 4.470 0.000 0.000 0.227 402 S C 0.870 175.557 174.600 0.145 0.000 0.986 402 S CA 0.613 58.904 58.200 0.153 0.000 0.929 402 S CB -0.703 62.615 63.200 0.197 0.000 0.769 402 S HN 0.833 nan 8.310 nan 0.000 0.529 403 L N 0.633 121.917 121.223 0.102 0.000 3.717 403 L HA -0.168 4.172 4.340 0.000 0.000 0.411 403 L C 1.558 178.454 176.870 0.043 0.000 1.233 403 L CA 0.769 55.617 54.840 0.015 0.000 0.917 403 L CB -2.567 39.506 42.059 0.023 0.000 1.902 403 L HN 0.771 nan 8.230 nan 0.000 0.894 404 W N 0.180 121.491 121.300 0.018 0.000 2.388 404 W HA -0.117 4.543 4.660 0.000 0.000 0.294 404 W C 1.700 178.235 176.519 0.027 0.000 1.212 404 W CA 1.224 58.579 57.345 0.016 0.000 1.271 404 W CB -0.658 28.797 29.460 -0.008 0.000 1.126 404 W HN 0.236 nan 8.180 nan 0.000 0.535 405 K N 0.755 120.590 120.400 -0.941 0.000 2.103 405 K HA -0.168 4.152 4.320 0.000 0.000 0.207 405 K C 1.637 178.057 176.600 -0.300 0.000 1.048 405 K CA 2.035 57.784 56.287 -0.897 0.000 0.930 405 K CB -0.301 31.593 32.500 -1.010 0.000 0.716 405 K HN 0.073 nan 8.250 nan 0.000 0.444 406 D N 0.340 120.626 120.400 -0.190 0.000 2.144 406 D HA -0.105 4.535 4.640 0.000 0.000 0.200 406 D C 1.981 178.292 176.300 0.018 0.000 0.978 406 D CA 0.968 54.928 54.000 -0.067 0.000 0.833 406 D CB -0.000 40.774 40.800 -0.042 0.000 0.961 406 D HN 0.175 nan 8.370 nan 0.000 0.470 407 R N 0.758 121.296 120.500 0.065 0.000 2.075 407 R HA -0.039 4.301 4.340 0.000 0.000 0.232 407 R C 2.322 178.730 176.300 0.181 0.000 1.126 407 R CA 1.139 57.320 56.100 0.135 0.000 0.963 407 R CB -0.136 30.266 30.300 0.169 0.000 0.858 407 R HN 0.072 nan 8.270 nan 0.000 0.435 408 A N 0.504 123.443 122.820 0.198 0.000 1.832 408 A HA -0.124 4.196 4.320 0.000 0.000 0.214 408 A C 2.233 179.942 177.584 0.208 0.000 1.200 408 A CA 1.337 53.526 52.037 0.253 0.000 0.610 408 A CB -1.015 18.175 19.000 0.317 0.000 0.842 408 A HN 0.184 nan 8.150 nan 0.000 0.444 409 V N 0.090 120.074 119.914 0.117 0.000 2.370 409 V HA -0.276 3.844 4.120 0.000 0.000 0.252 409 V C 2.565 178.719 176.094 0.100 0.000 1.068 409 V CA 3.026 65.379 62.300 0.090 0.000 1.061 409 V CB -0.882 30.944 31.823 0.005 0.000 0.656 409 V HN 0.664 nan 8.190 nan 0.000 0.455 410 T N -0.532 114.085 114.554 0.104 0.000 2.821 410 T HA -0.112 4.238 4.350 0.000 0.000 0.267 410 T C 1.780 176.561 174.700 0.135 0.000 1.046 410 T CA 1.429 63.593 62.100 0.107 0.000 1.139 410 T CB -0.206 68.725 68.868 0.105 0.000 0.871 410 T HN 0.524 nan 8.240 nan 0.000 0.454 411 E N 0.949 121.274 120.200 0.209 0.000 2.107 411 E HA 0.038 4.388 4.350 0.000 0.000 0.191 411 E C 2.221 178.946 176.600 0.209 0.000 0.982 411 E CA 0.596 57.165 56.400 0.282 0.000 0.809 411 E CB -0.350 29.619 29.700 0.447 0.000 0.756 411 E HN 0.524 nan 8.360 nan 0.000 0.459 412 I N 1.639 122.363 120.570 0.257 0.000 2.226 412 I HA -0.265 3.905 4.170 0.000 0.000 0.245 412 I C 2.028 178.228 176.117 0.138 0.000 1.100 412 I CA 0.868 62.342 61.300 0.290 0.000 1.374 412 I CB -0.325 37.897 38.000 0.372 0.000 1.057 412 I HN 0.047 nan 8.210 nan 0.000 0.413 413 N N 0.543 119.292 118.700 0.083 0.000 2.223 413 N HA -0.112 4.628 4.740 0.000 0.000 0.185 413 N C 1.914 177.413 175.510 -0.018 0.000 1.016 413 N CA 1.112 54.169 53.050 0.011 0.000 0.863 413 N CB -0.091 38.394 38.487 -0.003 0.000 0.983 413 N HN 0.190 nan 8.380 nan 0.000 0.429 414 V N 1.473 121.363 119.914 -0.041 0.000 2.453 414 V HA -0.128 3.992 4.120 0.000 0.000 0.247 414 V C 2.439 178.401 176.094 -0.220 0.000 1.048 414 V CA 1.574 63.795 62.300 -0.131 0.000 1.049 414 V CB -0.775 30.933 31.823 -0.192 0.000 0.672 414 V HN 0.243 nan 8.190 nan 0.000 0.457 415 A N -0.057 122.581 122.820 -0.303 0.000 1.877 415 A HA -0.157 4.163 4.320 0.000 0.000 0.216 415 A C 2.410 179.952 177.584 -0.070 0.000 1.186 415 A CA 2.109 53.911 52.037 -0.391 0.000 0.620 415 A CB -0.706 17.744 19.000 -0.917 0.000 0.822 415 A HN 0.310 nan 8.150 nan 0.000 0.443 416 V N 0.165 120.088 119.914 0.015 0.000 2.233 416 V HA -0.292 3.828 4.120 0.000 0.000 0.247 416 V C 2.607 178.750 176.094 0.082 0.000 1.050 416 V CA 2.158 64.515 62.300 0.095 0.000 1.010 416 V CB -0.846 30.963 31.823 -0.023 0.000 0.637 416 V HN 0.582 nan 8.190 nan 0.000 0.444 417 L N -0.523 120.693 121.223 -0.012 0.000 2.042 417 L HA -0.247 4.094 4.340 0.000 0.000 0.210 417 L C 2.642 179.539 176.870 0.045 0.000 1.076 417 L CA 2.174 57.008 54.840 -0.011 0.000 0.749 417 L CB -0.933 41.114 42.059 -0.020 0.000 0.893 417 L HN 0.540 nan 8.230 nan 0.000 0.432 418 H N -0.258 118.771 119.070 -0.068 0.000 2.321 418 H HA -0.145 4.411 4.556 0.000 0.000 0.300 418 H C 2.285 177.600 175.328 -0.022 0.000 1.087 418 H CA 1.865 57.861 56.048 -0.087 0.000 1.319 418 H CB 0.312 29.953 29.762 -0.201 0.000 1.379 418 H HN 0.252 nan 8.280 nan 0.000 0.501 419 S N 0.355 115.989 115.700 -0.110 0.000 2.353 419 S HA -0.134 4.336 4.470 0.000 0.000 0.222 419 S C 2.016 176.581 174.600 -0.058 0.000 1.035 419 S CA 1.415 59.545 58.200 -0.116 0.000 1.025 419 S CB -0.585 62.648 63.200 0.055 0.000 0.902 419 S HN 0.297 nan 8.310 nan 0.000 0.440 420 F N 2.021 121.905 119.950 -0.110 0.000 2.126 420 F HA -0.146 4.381 4.527 0.000 0.000 0.299 420 F C 2.690 178.426 175.800 -0.106 0.000 1.096 420 F CA 1.274 59.227 58.000 -0.078 0.000 1.255 420 F CB -0.706 38.266 39.000 -0.047 0.000 0.997 420 F HN 0.237 nan 8.300 nan 0.000 0.479 421 Q N -0.245 119.594 119.800 0.065 0.000 2.124 421 Q HA -0.252 4.088 4.340 0.000 0.000 0.202 421 Q C 2.199 178.142 176.000 -0.096 0.000 0.977 421 Q CA 1.708 57.496 55.803 -0.026 0.000 0.850 421 Q CB -0.267 28.447 28.738 -0.040 0.000 0.901 421 Q HN 0.368 nan 8.270 nan 0.000 0.429 422 K N 0.420 120.703 120.400 -0.196 0.000 2.155 422 K HA -0.104 4.216 4.320 0.000 0.000 0.203 422 K C 1.548 178.066 176.600 -0.137 0.000 1.052 422 K CA 0.887 57.050 56.287 -0.208 0.000 0.948 422 K CB 0.347 32.632 32.500 -0.358 0.000 0.728 422 K HN 0.146 nan 8.250 nan 0.000 0.448 423 Q N 0.527 120.246 119.800 -0.135 0.000 2.320 423 Q HA 0.052 4.392 4.340 0.000 0.000 0.201 423 Q C -0.447 175.498 176.000 -0.092 0.000 0.910 423 Q CA 0.071 55.802 55.803 -0.120 0.000 0.946 423 Q CB 0.359 28.997 28.738 -0.167 0.000 1.062 423 Q HN 0.294 nan 8.270 nan 0.000 0.503 424 N N 0.396 119.055 118.700 -0.069 0.000 2.738 424 N HA -0.127 4.613 4.740 0.000 0.000 0.249 424 N C -1.125 174.367 175.510 -0.030 0.000 1.047 424 N CA 0.517 53.539 53.050 -0.046 0.000 0.707 424 N CB -1.436 37.023 38.487 -0.047 0.000 0.937 424 N HN 0.048 nan 8.380 nan 0.000 0.545 425 V N 0.946 120.861 119.914 0.002 0.000 2.384 425 V HA 0.235 4.355 4.120 0.000 0.000 0.287 425 V C 0.873 177.087 176.094 0.200 0.000 1.020 425 V CA -0.659 61.684 62.300 0.072 0.000 0.850 425 V CB 1.925 33.727 31.823 -0.036 0.000 0.987 425 V HN 0.195 nan 8.190 nan 0.000 0.436 426 T N 6.389 120.998 114.554 0.092 0.000 2.923 426 T HA 0.313 4.663 4.350 0.000 0.000 0.304 426 T C -0.218 174.517 174.700 0.059 0.000 1.044 426 T CA 1.048 63.122 62.100 -0.043 0.000 1.141 426 T CB 0.051 68.783 68.868 -0.227 0.000 1.023 426 T HN 0.593 nan 8.240 nan 0.000 0.533 427 I N 2.235 122.750 120.570 -0.092 0.000 2.800 427 I HA 0.502 4.672 4.170 0.000 0.000 0.294 427 I C -1.655 174.421 176.117 -0.069 0.000 1.538 427 I CA -0.942 60.315 61.300 -0.072 0.000 1.010 427 I CB 1.950 39.794 38.000 -0.259 0.000 1.381 427 I HN 0.653 nan 8.210 nan 0.000 0.462 428 M N 6.495 126.121 119.600 0.042 0.000 2.326 428 M HA 0.395 4.875 4.480 0.000 0.000 0.306 428 M C -1.335 175.008 176.300 0.071 0.000 1.054 428 M CA -0.508 54.840 55.300 0.080 0.000 0.922 428 M CB 1.559 34.293 32.600 0.223 0.000 1.632 428 M HN 0.529 nan 8.290 nan 0.000 0.436 429 D N 3.259 123.698 120.400 0.065 0.000 2.344 429 D HA 0.027 4.667 4.640 0.000 0.000 0.244 429 D C 0.626 176.995 176.300 0.115 0.000 1.134 429 D CA -0.192 53.874 54.000 0.110 0.000 0.930 429 D CB 0.556 41.416 40.800 0.100 0.000 1.175 429 D HN 0.860 nan 8.370 nan 0.000 0.437 430 H N 0.732 119.765 119.070 -0.061 0.000 2.456 430 H HA -0.157 4.399 4.556 0.000 0.000 0.296 430 H C 1.310 176.557 175.328 -0.134 0.000 1.079 430 H CA 1.276 57.247 56.048 -0.128 0.000 1.322 430 H CB -0.734 28.895 29.762 -0.222 0.000 1.388 430 H HN 0.543 nan 8.280 nan 0.000 0.538 431 H N 0.861 119.667 119.070 -0.440 0.000 2.299 431 H HA -0.042 4.514 4.556 0.000 0.000 0.302 431 H C 1.955 177.232 175.328 -0.084 0.000 1.078 431 H CA 2.029 57.913 56.048 -0.273 0.000 1.323 431 H CB -0.256 29.327 29.762 -0.299 0.000 1.381 431 H HN 0.407 nan 8.280 nan 0.000 0.498 432 T N 1.164 115.760 114.554 0.070 0.000 2.788 432 T HA -0.071 4.279 4.350 0.000 0.000 0.268 432 T C 2.328 177.085 174.700 0.094 0.000 1.044 432 T CA 1.010 63.154 62.100 0.074 0.000 1.139 432 T CB -0.351 68.555 68.868 0.063 0.000 0.867 432 T HN 0.418 nan 8.240 nan 0.000 0.454 433 A N 1.534 124.410 122.820 0.094 0.000 1.877 433 A HA -0.104 4.216 4.320 0.000 0.000 0.216 433 A C 2.633 180.299 177.584 0.136 0.000 1.186 433 A CA 1.968 54.078 52.037 0.121 0.000 0.620 433 A CB -0.971 18.091 19.000 0.103 0.000 0.822 433 A HN 0.435 nan 8.150 nan 0.000 0.443 434 S N -0.316 115.445 115.700 0.101 0.000 2.368 434 S HA -0.168 4.302 4.470 0.000 0.000 0.225 434 S C 1.858 176.567 174.600 0.181 0.000 1.030 434 S CA 1.515 59.798 58.200 0.138 0.000 0.999 434 S CB -0.320 62.927 63.200 0.080 0.000 0.844 434 S HN 0.685 nan 8.310 nan 0.000 0.459 435 E N 0.724 121.005 120.200 0.134 0.000 2.077 435 E HA -0.106 4.244 4.350 0.000 0.000 0.193 435 E C 2.267 178.940 176.600 0.122 0.000 0.989 435 E CA 1.074 57.543 56.400 0.116 0.000 0.800 435 E CB -0.240 29.511 29.700 0.085 0.000 0.746 435 E HN 0.373 nan 8.360 nan 0.000 0.452 436 S N 0.283 116.067 115.700 0.140 0.000 2.370 436 S HA -0.188 4.282 4.470 0.000 0.000 0.226 436 S C 1.716 176.427 174.600 0.185 0.000 1.033 436 S CA 1.037 59.325 58.200 0.147 0.000 1.011 436 S CB -0.277 63.020 63.200 0.161 0.000 0.852 436 S HN 0.313 nan 8.310 nan 0.000 0.457 437 F N 1.583 121.589 119.950 0.093 0.000 2.186 437 F HA 0.043 4.570 4.527 0.000 0.000 0.299 437 F C 2.026 177.908 175.800 0.137 0.000 1.090 437 F CA 1.233 59.305 58.000 0.120 0.000 1.307 437 F CB -0.319 38.732 39.000 0.086 0.000 1.019 437 F HN 0.185 nan 8.300 nan 0.000 0.489 438 M N 0.270 119.885 119.600 0.024 0.000 2.159 438 M HA -0.174 4.306 4.480 0.000 0.000 0.263 438 M C 2.206 178.437 176.300 -0.115 0.000 1.063 438 M CA 1.535 56.794 55.300 -0.068 0.000 1.110 438 M CB -1.217 31.415 32.600 0.053 0.000 1.374 438 M HN 0.100 nan 8.290 nan 0.000 0.411 439 K N -0.395 119.983 120.400 -0.038 0.000 2.057 439 K HA -0.198 4.122 4.320 0.000 0.000 0.207 439 K C 1.997 178.566 176.600 -0.051 0.000 1.049 439 K CA 1.763 58.035 56.287 -0.024 0.000 0.931 439 K CB -0.579 31.937 32.500 0.026 0.000 0.714 439 K HN 0.373 nan 8.250 nan 0.000 0.440 440 H N 0.042 119.017 119.070 -0.158 0.000 2.293 440 H HA -0.082 4.474 4.556 0.000 0.000 0.300 440 H C 2.017 177.195 175.328 -0.250 0.000 1.082 440 H CA 2.579 58.522 56.048 -0.174 0.000 1.308 440 H CB -0.279 29.384 29.762 -0.165 0.000 1.375 440 H HN 0.280 nan 8.280 nan 0.000 0.495 441 M N -0.110 119.131 119.600 -0.599 0.000 2.144 441 M HA -0.249 4.231 4.480 0.000 0.000 0.260 441 M C 2.465 178.659 176.300 -0.176 0.000 1.067 441 M CA 2.197 57.213 55.300 -0.474 0.000 1.095 441 M CB -0.176 32.115 32.600 -0.514 0.000 1.365 441 M HN 0.565 nan 8.290 nan 0.000 0.406 442 Q N 0.033 119.726 119.800 -0.179 0.000 2.079 442 Q HA -0.203 4.137 4.340 0.000 0.000 0.200 442 Q C 1.457 177.412 176.000 -0.075 0.000 0.974 442 Q CA 1.761 57.505 55.803 -0.099 0.000 0.840 442 Q CB -0.057 28.625 28.738 -0.093 0.000 0.898 442 Q HN 0.583 nan 8.270 nan 0.000 0.430 443 N N 0.557 119.184 118.700 -0.123 0.000 2.188 443 N HA -0.135 4.605 4.740 0.000 0.000 0.184 443 N C 1.556 176.982 175.510 -0.141 0.000 1.018 443 N CA 1.053 54.045 53.050 -0.097 0.000 0.858 443 N CB -0.152 38.301 38.487 -0.055 0.000 0.989 443 N HN 0.292 nan 8.380 nan 0.000 0.426 444 E N 0.092 120.126 120.200 -0.278 0.000 2.072 444 E HA -0.112 4.238 4.350 0.000 0.000 0.191 444 E C 1.770 178.231 176.600 -0.232 0.000 0.985 444 E CA 0.752 56.955 56.400 -0.328 0.000 0.801 444 E CB -0.370 29.017 29.700 -0.520 0.000 0.750 444 E HN 0.485 nan 8.360 nan 0.000 0.452 445 Y N 1.004 121.196 120.300 -0.181 0.000 2.293 445 Y HA -0.105 4.445 4.550 0.000 0.000 0.291 445 Y C 2.538 178.377 175.900 -0.101 0.000 1.137 445 Y CA 1.172 59.201 58.100 -0.119 0.000 1.202 445 Y CB 0.025 38.416 38.460 -0.115 0.000 0.990 445 Y HN -0.029 nan 8.280 nan 0.000 0.537 446 R N -0.654 119.860 120.500 0.022 0.000 2.062 446 R HA -0.082 4.258 4.340 0.000 0.000 0.229 446 R C 2.505 178.786 176.300 -0.032 0.000 1.128 446 R CA 1.102 57.196 56.100 -0.009 0.000 0.960 446 R CB -0.683 29.606 30.300 -0.018 0.000 0.855 446 R HN 0.285 nan 8.270 nan 0.000 0.432 447 A N 1.769 124.555 122.820 -0.056 0.000 1.933 447 A HA -0.175 4.145 4.320 0.000 0.000 0.218 447 A C 1.702 179.238 177.584 -0.079 0.000 1.175 447 A CA 1.627 53.627 52.037 -0.061 0.000 0.628 447 A CB -0.140 18.819 19.000 -0.067 0.000 0.814 447 A HN 0.463 nan 8.150 nan 0.000 0.444 448 R N -3.316 117.111 120.500 -0.122 0.000 2.504 448 R HA 0.374 4.714 4.340 0.000 0.000 0.396 448 R C 0.699 176.912 176.300 -0.146 0.000 0.896 448 R CA 0.361 56.388 56.100 -0.121 0.000 1.152 448 R CB -0.864 29.355 30.300 -0.135 0.000 1.681 448 R HN 0.897 nan 8.270 nan 0.000 0.537 449 G N 0.148 108.851 108.800 -0.161 0.000 2.273 449 G HA2 -0.031 3.929 3.960 0.000 0.000 0.280 449 G HA3 -0.031 3.929 3.960 0.000 0.000 0.280 449 G C 0.224 174.882 174.900 -0.404 0.000 1.047 449 G CA 0.235 45.241 45.100 -0.158 0.000 0.869 449 G HN 0.965 nan 8.290 nan 0.000 0.502 450 G N -2.539 105.723 108.800 -0.897 0.000 2.325 450 G HA2 0.583 4.543 3.960 0.000 0.000 0.297 450 G HA3 0.583 4.543 3.960 0.000 0.000 0.297 450 G C -0.865 173.546 174.900 -0.816 0.000 1.448 450 G CA 0.269 44.732 45.100 -1.062 0.000 0.838 450 G HN 1.943 nan 8.290 nan 0.000 0.579 451 C N 2.305 121.341 119.300 -0.441 0.000 3.029 451 C HA 0.608 5.068 4.460 0.000 0.000 0.396 451 C C -2.630 172.297 174.990 -0.104 0.000 1.072 451 C CA -1.089 57.810 59.018 -0.198 0.000 1.269 451 C CB 1.009 28.686 27.740 -0.106 0.000 1.684 451 C HN 0.699 nan 8.230 nan 0.000 0.510 452 P HA 0.370 nan 4.420 nan 0.000 0.267 452 P C -0.565 176.657 177.300 -0.129 0.000 1.209 452 P CA 0.685 63.417 63.100 -0.613 0.000 0.763 452 P CB 0.977 32.217 31.700 -0.767 0.000 0.816 453 A N 2.786 125.601 122.820 -0.008 0.000 2.408 453 A HA 0.373 4.693 4.320 0.000 0.000 0.295 453 A C -0.840 176.822 177.584 0.130 0.000 1.040 453 A CA -0.544 51.570 52.037 0.129 0.000 0.707 453 A CB 1.159 20.342 19.000 0.306 0.000 1.235 453 A HN 0.446 nan 8.150 nan 0.000 0.418 454 D N 2.441 122.901 120.400 0.101 0.000 2.485 454 D HA 0.104 4.744 4.640 0.000 0.000 0.221 454 D C 0.853 177.299 176.300 0.244 0.000 1.112 454 D CA -0.517 53.577 54.000 0.157 0.000 0.911 454 D CB 0.235 41.077 40.800 0.070 0.000 1.019 454 D HN 0.632 nan 8.370 nan 0.000 0.516 455 W N 4.422 125.771 121.300 0.081 0.000 2.290 455 W HA -0.271 4.389 4.660 0.000 0.000 0.318 455 W C 1.795 178.350 176.519 0.060 0.000 1.248 455 W CA 1.429 58.807 57.345 0.055 0.000 1.263 455 W CB -0.119 29.352 29.460 0.020 0.000 1.147 455 W HN 0.458 nan 8.180 nan 0.000 0.494 456 I N -0.740 120.118 120.570 0.479 0.000 2.399 456 I HA -0.331 3.839 4.170 0.000 0.000 0.254 456 I C 1.898 178.042 176.117 0.045 0.000 1.146 456 I CA 1.457 62.946 61.300 0.315 0.000 1.412 456 I CB -0.691 37.532 38.000 0.372 0.000 1.076 456 I HN 0.003 nan 8.210 nan 0.000 0.432 457 F N -0.203 119.729 119.950 -0.031 0.000 2.505 457 F HA 0.098 4.625 4.527 0.000 0.000 0.289 457 F C 2.150 177.845 175.800 -0.175 0.000 1.101 457 F CA 0.275 58.227 58.000 -0.079 0.000 1.446 457 F CB 0.077 39.055 39.000 -0.037 0.000 1.123 457 F HN -0.140 nan 8.300 nan 0.000 0.564 458 L N -0.392 120.774 121.223 -0.096 0.000 2.156 458 L HA -0.021 4.319 4.340 0.000 0.000 0.208 458 L C 0.482 177.152 176.870 -0.334 0.000 1.095 458 L CA 0.238 54.912 54.840 -0.277 0.000 0.770 458 L CB -0.340 41.492 42.059 -0.378 0.000 0.914 458 L HN -0.211 nan 8.230 nan 0.000 0.439 459 V N 1.482 121.113 119.914 -0.472 0.000 2.470 459 V HA 0.129 4.249 4.120 0.000 0.000 0.276 459 V C -1.845 174.067 176.094 -0.303 0.000 1.040 459 V CA -1.359 60.647 62.300 -0.490 0.000 1.008 459 V CB 0.380 31.667 31.823 -0.893 0.000 0.990 459 V HN 0.043 nan 8.190 nan 0.000 0.477 460 P HA 0.055 nan 4.420 nan 0.000 0.267 460 P C -1.667 175.528 177.300 -0.175 0.000 1.201 460 P CA -0.844 62.157 63.100 -0.164 0.000 0.775 460 P CB 0.057 31.705 31.700 -0.087 0.000 0.854 461 P HA -0.069 nan 4.420 nan 0.000 0.228 461 P C -0.015 177.195 177.300 -0.150 0.000 1.151 461 P CA 1.119 64.117 63.100 -0.169 0.000 0.770 461 P CB 0.122 31.716 31.700 -0.176 0.000 0.786 462 V N -5.201 114.607 119.914 -0.176 0.000 3.007 462 V HA 0.586 4.706 4.120 0.000 0.000 0.311 462 V C 0.239 176.292 176.094 -0.069 0.000 1.120 462 V CA -0.616 61.605 62.300 -0.132 0.000 0.980 462 V CB 1.341 33.067 31.823 -0.162 0.000 1.033 462 V HN 0.081 nan 8.190 nan 0.000 0.429 463 S N 0.450 116.136 115.700 -0.023 0.000 3.559 463 S HA -0.185 4.285 4.470 0.000 0.000 0.369 463 S C 1.327 175.907 174.600 -0.034 0.000 0.987 463 S CA 1.148 59.354 58.200 0.010 0.000 1.187 463 S CB -2.103 61.175 63.200 0.129 0.000 0.914 463 S HN 2.486 nan 8.310 nan 0.000 0.480 464 G N 2.576 111.328 108.800 -0.081 0.000 2.545 464 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 464 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 464 G C 1.603 176.359 174.900 -0.241 0.000 1.218 464 G CA 1.455 46.505 45.100 -0.083 0.000 0.787 464 G HN 1.695 nan 8.290 nan 0.000 0.571 465 S N 0.437 115.703 115.700 -0.724 0.000 2.500 465 S HA 0.004 4.474 4.470 0.000 0.000 0.239 465 S C 2.086 176.605 174.600 -0.136 0.000 0.989 465 S CA 0.770 58.418 58.200 -0.921 0.000 0.951 465 S CB -0.142 62.376 63.200 -1.137 0.000 0.759 465 S HN 0.193 nan 8.310 nan 0.000 0.523 466 I N 2.863 123.400 120.570 -0.056 0.000 2.830 466 I HA 0.017 4.187 4.170 0.000 0.000 0.263 466 I C 1.358 177.566 176.117 0.152 0.000 1.230 466 I CA 0.691 62.041 61.300 0.083 0.000 1.480 466 I CB -2.115 35.964 38.000 0.131 0.000 1.095 466 I HN 0.487 nan 8.210 nan 0.000 0.455 467 T N -0.781 113.845 114.554 0.120 0.000 2.875 467 T HA 0.316 4.666 4.350 0.000 0.000 0.284 467 T C -1.332 173.516 174.700 0.247 0.000 0.995 467 T CA -1.779 60.406 62.100 0.143 0.000 1.060 467 T CB 2.134 71.030 68.868 0.046 0.000 0.967 467 T HN -0.061 nan 8.240 nan 0.000 0.476 468 P HA -0.088 nan 4.420 nan 0.000 0.218 468 P C 1.674 179.183 177.300 0.349 0.000 1.148 468 P CA 0.508 63.800 63.100 0.322 0.000 0.822 468 P CB -0.093 31.728 31.700 0.203 0.000 0.784 469 V N -0.313 119.751 119.914 0.250 0.000 2.469 469 V HA -0.231 3.889 4.120 0.000 0.000 0.251 469 V C 2.397 178.609 176.094 0.197 0.000 1.064 469 V CA 1.748 64.172 62.300 0.207 0.000 1.066 469 V CB -1.511 30.366 31.823 0.089 0.000 0.667 469 V HN -0.015 nan 8.190 nan 0.000 0.461 470 F N 1.166 121.112 119.950 -0.007 0.000 2.216 470 F HA -0.193 4.334 4.527 0.000 0.000 0.300 470 F C 2.017 177.953 175.800 0.228 0.000 1.085 470 F CA 1.964 59.982 58.000 0.030 0.000 1.326 470 F CB -0.276 38.599 39.000 -0.209 0.000 1.027 470 F HN 0.365 nan 8.300 nan 0.000 0.497 471 H N -1.341 118.075 119.070 0.578 0.000 2.524 471 H HA 0.195 4.751 4.556 0.000 0.000 0.280 471 H C -0.001 175.568 175.328 0.402 0.000 1.018 471 H CA -0.050 56.277 56.048 0.465 0.000 1.165 471 H CB -0.140 29.874 29.762 0.419 0.000 1.411 471 H HN 0.132 nan 8.280 nan 0.000 0.569 472 Q N 1.743 121.824 119.800 0.468 0.000 2.325 472 Q HA 0.183 4.523 4.340 0.000 0.000 0.262 472 Q C -0.773 175.431 176.000 0.341 0.000 0.968 472 Q CA -0.555 55.464 55.803 0.360 0.000 0.877 472 Q CB 0.830 29.755 28.738 0.311 0.000 1.253 472 Q HN 0.337 nan 8.270 nan 0.000 0.448 473 E N 3.877 124.218 120.200 0.235 0.000 2.316 473 E HA 0.304 4.654 4.350 0.000 0.000 0.275 473 E C -0.590 176.110 176.600 0.166 0.000 1.029 473 E CA 0.123 56.619 56.400 0.161 0.000 0.871 473 E CB 0.854 30.638 29.700 0.140 0.000 1.022 473 E HN 0.599 nan 8.360 nan 0.000 0.418 474 M N 2.540 122.251 119.600 0.185 0.000 2.572 474 M HA 0.367 4.847 4.480 0.000 0.000 0.299 474 M C -1.193 175.226 176.300 0.199 0.000 1.205 474 M CA -1.064 54.376 55.300 0.233 0.000 0.876 474 M CB 1.624 34.417 32.600 0.322 0.000 1.728 474 M HN 0.200 nan 8.290 nan 0.000 0.458 475 L N 2.249 123.623 121.223 0.250 0.000 2.307 475 L HA 0.469 4.809 4.340 0.000 0.000 0.284 475 L C -0.572 176.455 176.870 0.261 0.000 1.023 475 L CA -0.081 54.924 54.840 0.275 0.000 0.810 475 L CB 1.327 43.609 42.059 0.372 0.000 1.231 475 L HN 0.592 nan 8.230 nan 0.000 0.423 476 N N 3.210 122.043 118.700 0.222 0.000 2.558 476 N HA 0.383 5.123 4.740 0.000 0.000 0.242 476 N C -1.611 173.999 175.510 0.168 0.000 0.979 476 N CA -0.326 52.788 53.050 0.108 0.000 0.931 476 N CB 0.290 38.833 38.487 0.095 0.000 1.122 476 N HN 0.361 nan 8.380 nan 0.000 0.508 477 Y N 0.059 120.381 120.300 0.037 0.000 2.570 477 Y HA 0.692 5.242 4.550 0.000 0.000 0.345 477 Y C -0.669 175.195 175.900 -0.060 0.000 1.014 477 Y CA -1.486 56.612 58.100 -0.004 0.000 1.063 477 Y CB 0.705 39.179 38.460 0.022 0.000 1.272 477 Y HN -0.059 nan 8.280 nan 0.000 0.477 478 V N 4.578 124.465 119.914 -0.045 0.000 2.334 478 V HA 0.277 4.397 4.120 0.000 0.000 0.267 478 V C 0.309 176.240 176.094 -0.271 0.000 1.040 478 V CA -0.435 61.606 62.300 -0.432 0.000 0.866 478 V CB -0.048 31.358 31.823 -0.696 0.000 1.019 478 V HN 0.758 nan 8.190 nan 0.000 0.468 479 L N 2.846 123.975 121.223 -0.157 0.000 2.946 479 L HA 0.670 5.010 4.340 0.000 0.000 0.189 479 L C 0.523 177.367 176.870 -0.043 0.000 1.249 479 L CA -0.271 54.563 54.840 -0.010 0.000 1.098 479 L CB 0.941 43.042 42.059 0.071 0.000 2.064 479 L HN 0.622 nan 8.230 nan 0.000 0.522 480 S N -1.033 114.688 115.700 0.035 0.000 2.562 480 S HA 0.469 4.939 4.470 0.000 0.000 0.274 480 S C -2.692 171.951 174.600 0.072 0.000 1.160 480 S CA -1.011 57.222 58.200 0.054 0.000 0.933 480 S CB 1.704 64.919 63.200 0.025 0.000 1.100 480 S HN 0.140 nan 8.310 nan 0.000 0.468 481 P HA 0.447 nan 4.420 nan 0.000 0.270 481 P C -1.252 176.044 177.300 -0.007 0.000 1.227 481 P CA -0.016 63.062 63.100 -0.036 0.000 0.788 481 P CB 0.212 31.825 31.700 -0.145 0.000 0.926 482 F N 0.068 119.839 119.950 -0.299 0.000 2.703 482 F HA 0.393 4.920 4.527 0.000 0.000 0.308 482 F C -1.705 173.832 175.800 -0.438 0.000 1.126 482 F CA -0.718 57.036 58.000 -0.409 0.000 0.959 482 F CB 1.075 39.809 39.000 -0.444 0.000 1.297 482 F HN 0.154 nan 8.300 nan 0.000 0.441 483 Y N 4.508 124.360 120.300 -0.747 0.000 2.385 483 Y HA 0.459 5.009 4.550 0.000 0.000 0.341 483 Y C -0.855 174.757 175.900 -0.481 0.000 0.965 483 Y CA -0.643 57.211 58.100 -0.410 0.000 1.180 483 Y CB 0.439 38.663 38.460 -0.392 0.000 1.139 483 Y HN 0.383 nan 8.280 nan 0.000 0.502 484 Y N 1.189 121.557 120.300 0.114 0.000 2.519 484 Y HA 0.388 4.938 4.550 0.000 0.000 0.324 484 Y C -0.219 175.700 175.900 0.032 0.000 1.214 484 Y CA -1.002 57.153 58.100 0.091 0.000 1.260 484 Y CB 0.765 39.324 38.460 0.166 0.000 1.311 484 Y HN 0.406 nan 8.280 nan 0.000 0.505 485 Y N 0.398 120.859 120.300 0.268 0.000 2.340 485 Y HA 0.388 4.938 4.550 0.000 0.000 0.327 485 Y C -0.070 175.885 175.900 0.093 0.000 1.321 485 Y CA -1.208 56.964 58.100 0.119 0.000 1.433 485 Y CB 0.618 39.120 38.460 0.071 0.000 1.373 485 Y HN 0.415 nan 8.280 nan 0.000 0.538 486 Q N 0.474 120.387 119.800 0.189 0.000 2.456 486 Q HA 0.435 4.775 4.340 0.000 0.000 0.283 486 Q C -1.337 174.617 176.000 -0.076 0.000 1.084 486 Q CA -1.163 54.663 55.803 0.038 0.000 0.801 486 Q CB 2.717 31.450 28.738 -0.009 0.000 1.434 486 Q HN 0.343 nan 8.270 nan 0.000 0.419 487 I N 2.107 122.606 120.570 -0.119 0.000 2.648 487 I HA -0.007 4.163 4.170 0.000 0.000 0.284 487 I C 0.655 176.553 176.117 -0.366 0.000 1.153 487 I CA 0.153 61.334 61.300 -0.199 0.000 1.426 487 I CB 0.150 38.053 38.000 -0.162 0.000 1.381 487 I HN 0.518 nan 8.210 nan 0.000 0.571 488 E N 8.669 128.546 120.200 -0.539 0.000 2.558 488 E HA -0.056 4.294 4.350 0.000 0.000 0.255 488 E C -1.332 174.645 176.600 -1.038 0.000 0.968 488 E CA -1.176 54.605 56.400 -1.032 0.000 0.939 488 E CB 0.199 28.998 29.700 -1.502 0.000 0.921 488 E HN 0.383 nan 8.360 nan 0.000 0.477 489 P HA -0.197 nan 4.420 nan 0.000 0.216 489 P C 1.241 178.027 177.300 -0.857 0.000 1.150 489 P CA 1.638 64.143 63.100 -0.992 0.000 0.843 489 P CB -0.221 30.562 31.700 -1.528 0.000 0.787 490 W N 1.071 121.907 121.300 -0.774 0.000 2.525 490 W HA 0.090 4.750 4.660 0.000 0.000 0.259 490 W C 1.716 178.259 176.519 0.041 0.000 1.253 490 W CA 0.605 57.832 57.345 -0.198 0.000 1.262 490 W CB -1.458 28.055 29.460 0.088 0.000 1.122 490 W HN -0.099 nan 8.180 nan 0.000 0.607 491 K N 0.265 120.558 120.400 -0.177 0.000 2.305 491 K HA 0.028 4.348 4.320 0.000 0.000 0.199 491 K C 1.561 178.158 176.600 -0.005 0.000 1.047 491 K CA 1.568 57.832 56.287 -0.037 0.000 0.976 491 K CB -0.084 32.317 32.500 -0.165 0.000 0.765 491 K HN 0.330 nan 8.250 nan 0.000 0.474 492 T N -3.406 111.119 114.554 -0.048 0.000 3.058 492 T HA 0.055 4.405 4.350 0.000 0.000 0.278 492 T C -0.069 174.650 174.700 0.033 0.000 0.974 492 T CA -0.473 61.618 62.100 -0.016 0.000 0.893 492 T CB -0.178 68.650 68.868 -0.067 0.000 1.138 492 T HN 0.053 nan 8.240 nan 0.000 0.529 493 H N 1.564 120.616 119.070 -0.030 0.000 2.646 493 H HA 0.523 5.079 4.556 0.000 0.000 0.325 493 H C -0.327 174.976 175.328 -0.043 0.000 1.075 493 H CA -0.934 55.081 56.048 -0.055 0.000 1.421 493 H CB 0.280 30.019 29.762 -0.039 0.000 1.461 493 H HN 0.291 nan 8.280 nan 0.000 0.525 494 I N 6.281 126.496 120.570 -0.592 0.000 2.291 494 I HA 0.031 4.202 4.170 0.000 0.000 0.292 494 I C -0.283 175.496 176.117 -0.562 0.000 1.064 494 I CA -0.439 60.646 61.300 -0.359 0.000 1.269 494 I CB 0.205 38.085 38.000 -0.201 0.000 1.418 494 I HN 0.535 nan 8.210 nan 0.000 0.485 495 W N 6.010 127.190 121.300 -0.199 0.000 2.210 495 W HA 0.117 4.777 4.660 0.000 0.000 0.330 495 W C 1.366 177.862 176.519 -0.040 0.000 1.334 495 W CA -0.077 57.240 57.345 -0.046 0.000 1.227 495 W CB 0.411 29.918 29.460 0.078 0.000 1.178 495 W HN 0.540 nan 8.180 nan 0.000 0.560 496 Q N 2.333 122.258 119.800 0.209 0.000 2.200 496 Q HA 0.039 4.379 4.340 0.000 0.000 0.197 496 Q C 1.126 177.212 176.000 0.143 0.000 0.953 496 Q CA 1.137 57.015 55.803 0.125 0.000 0.851 496 Q CB -0.082 28.702 28.738 0.075 0.000 0.938 496 Q HN 0.644 nan 8.270 nan 0.000 0.488 497 N N 0.000 118.814 118.700 0.190 0.000 1.763 497 N HA 0.000 4.740 4.740 0.000 0.000 0.220 497 N CA 0.000 53.126 53.050 0.126 0.000 0.885 497 N CB 0.000 38.540 38.487 0.088 0.000 1.341 497 N HN 0.000 nan 8.380 nan 0.000 0.667