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 3e6o_1_B 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 WLVPPVSGSI TPVFHQEMLN DATA SEQUENCE YVLSPFYYYQ IEPWKTHIW 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 0.000 176.162 176.000 0.271 0.000 1.003 77 Q CA 0.000 55.811 55.803 0.014 0.000 1.022 77 Q CB 0.000 28.585 28.738 -0.255 0.000 1.108 78 Y N -1.603 118.842 120.300 0.241 0.000 2.713 78 Y HA 0.759 5.309 4.550 0.000 0.000 0.335 78 Y C -1.454 174.556 175.900 0.184 0.000 1.222 78 Y CA -1.470 56.797 58.100 0.277 0.000 1.061 78 Y CB 0.651 39.199 38.460 0.146 0.000 1.314 78 Y HN 0.090 nan 8.280 nan 0.000 0.453 79 V N 2.500 122.746 119.914 0.553 0.000 2.513 79 V HA 0.573 4.693 4.120 0.000 0.000 0.299 79 V C -0.161 176.137 176.094 0.341 0.000 1.035 79 V CA -0.916 61.558 62.300 0.290 0.000 0.889 79 V CB 1.528 33.347 31.823 -0.006 0.000 0.988 79 V HN 0.796 nan 8.190 nan 0.000 0.440 80 R N 3.773 124.452 120.500 0.297 0.000 2.265 80 R HA 0.635 4.976 4.340 0.000 0.000 0.314 80 R C -1.096 175.296 176.300 0.152 0.000 1.053 80 R CA -0.232 56.023 56.100 0.260 0.000 0.931 80 R CB 0.623 31.084 30.300 0.267 0.000 1.024 80 R HN 0.710 nan 8.270 nan 0.000 0.457 81 I N 3.833 124.467 120.570 0.106 0.000 2.509 81 I HA 0.325 4.495 4.170 0.000 0.000 0.293 81 I C -0.528 175.588 176.117 -0.003 0.000 1.020 81 I CA -0.796 60.545 61.300 0.067 0.000 1.088 81 I CB 2.060 40.097 38.000 0.061 0.000 1.267 81 I HN 0.534 nan 8.210 nan 0.000 0.430 82 K N 5.246 125.629 120.400 -0.028 0.000 2.259 82 K HA 0.343 4.663 4.320 0.000 0.000 0.252 82 K C -0.844 175.640 176.600 -0.193 0.000 0.936 82 K CA -0.694 55.463 56.287 -0.217 0.000 0.810 82 K CB 1.514 33.708 32.500 -0.510 0.000 1.143 82 K HN 0.490 nan 8.250 nan 0.000 0.427 83 N N 4.245 122.818 118.700 -0.211 0.000 2.609 83 N HA 0.077 4.817 4.740 0.000 0.000 0.234 83 N C -0.220 175.231 175.510 -0.098 0.000 1.001 83 N CA -0.363 52.651 53.050 -0.059 0.000 0.926 83 N CB 0.296 38.769 38.487 -0.022 0.000 1.130 83 N HN 0.643 nan 8.380 nan 0.000 0.510 84 W N 2.364 123.685 121.300 0.035 0.000 2.632 84 W HA 0.087 4.747 4.660 0.000 0.000 0.248 84 W C 2.009 178.547 176.519 0.032 0.000 1.259 84 W CA 0.455 57.822 57.345 0.035 0.000 1.288 84 W CB 0.043 29.524 29.460 0.036 0.000 1.136 84 W HN 0.611 nan 8.180 nan 0.000 0.640 85 G N -0.618 108.292 108.800 0.184 0.000 2.441 85 G HA2 -0.144 3.816 3.960 0.000 0.000 0.212 85 G HA3 -0.144 3.816 3.960 0.000 0.000 0.212 85 G C 1.454 176.401 174.900 0.077 0.000 1.164 85 G CA 1.040 46.216 45.100 0.126 0.000 0.811 85 G HN 0.266 nan 8.290 nan 0.000 0.535 86 S N -0.980 114.743 115.700 0.039 0.000 2.539 86 S HA 0.393 4.863 4.470 0.000 0.000 0.221 86 S C 1.845 176.431 174.600 -0.023 0.000 0.987 86 S CA 0.996 59.204 58.200 0.013 0.000 0.929 86 S CB 0.393 63.596 63.200 0.006 0.000 0.832 86 S HN 1.449 nan 8.310 nan 0.000 0.492 87 G N 1.439 110.202 108.800 -0.062 0.000 2.196 87 G HA2 -0.354 3.606 3.960 0.000 0.000 0.268 87 G HA3 -0.354 3.606 3.960 0.000 0.000 0.268 87 G C -0.091 174.721 174.900 -0.147 0.000 0.975 87 G CA 0.589 45.611 45.100 -0.130 0.000 0.648 87 G HN 0.719 nan 8.290 nan 0.000 0.538 88 E N -0.111 120.022 120.200 -0.111 0.000 2.392 88 E HA 0.410 4.760 4.350 0.000 0.000 0.264 88 E C -0.154 176.361 176.600 -0.142 0.000 1.024 88 E CA -0.404 55.932 56.400 -0.107 0.000 0.903 88 E CB 0.221 29.876 29.700 -0.076 0.000 0.963 88 E HN 0.218 nan 8.360 nan 0.000 0.432 89 I N 4.063 124.544 120.570 -0.149 0.000 2.603 89 I HA 0.355 4.525 4.170 0.000 0.000 0.300 89 I C -0.431 175.545 176.117 -0.236 0.000 1.017 89 I CA -0.391 60.809 61.300 -0.166 0.000 1.098 89 I CB 1.553 39.471 38.000 -0.137 0.000 1.279 89 I HN 0.455 nan 8.210 nan 0.000 0.437 90 L N 4.625 125.725 121.223 -0.205 0.000 2.371 90 L HA 0.528 4.868 4.340 0.000 0.000 0.262 90 L C -1.073 175.685 176.870 -0.187 0.000 1.006 90 L CA -0.796 53.897 54.840 -0.244 0.000 0.818 90 L CB 2.139 44.136 42.059 -0.104 0.000 1.354 90 L HN 0.567 nan 8.230 nan 0.000 0.415 91 H N 0.585 119.525 119.070 -0.216 0.000 2.685 91 H HA 0.172 4.728 4.556 0.000 0.000 0.307 91 H C -1.101 174.146 175.328 -0.135 0.000 1.017 91 H CA -0.761 55.056 56.048 -0.386 0.000 1.237 91 H CB 1.695 30.924 29.762 -0.887 0.000 1.409 91 H HN 0.411 nan 8.280 nan 0.000 0.488 92 D N 2.570 123.064 120.400 0.156 0.000 2.317 92 D HA -0.005 4.635 4.640 0.000 0.000 0.252 92 D C 0.910 177.395 176.300 0.307 0.000 1.174 92 D CA 0.142 54.271 54.000 0.215 0.000 0.866 92 D CB 1.358 42.306 40.800 0.247 0.000 1.127 92 D HN 0.709 nan 8.370 nan 0.000 0.467 93 T N 1.024 115.673 114.554 0.158 0.000 2.955 93 T HA -0.046 4.304 4.350 0.000 0.000 0.251 93 T C 1.864 176.522 174.700 -0.070 0.000 1.002 93 T CA -0.257 61.899 62.100 0.094 0.000 0.970 93 T CB -0.009 68.951 68.868 0.154 0.000 1.091 93 T HN 0.250 nan 8.240 nan 0.000 0.495 94 L N 3.082 124.297 121.223 -0.013 0.000 2.079 94 L HA -0.062 4.278 4.340 0.000 0.000 0.210 94 L C 2.371 179.208 176.870 -0.054 0.000 1.081 94 L CA 2.474 57.309 54.840 -0.009 0.000 0.752 94 L CB -1.025 41.056 42.059 0.037 0.000 0.896 94 L HN 0.668 nan 8.230 nan 0.000 0.433 95 H N -2.961 116.117 119.070 0.012 0.000 2.496 95 H HA -0.217 4.339 4.556 0.000 0.000 0.296 95 H C 1.875 177.166 175.328 -0.062 0.000 1.107 95 H CA 2.108 58.130 56.048 -0.044 0.000 1.263 95 H CB -1.152 28.554 29.762 -0.094 0.000 1.369 95 H HN 0.572 nan 8.280 nan 0.000 0.541 96 H N 0.818 119.641 119.070 -0.412 0.000 2.421 96 H HA 0.006 4.562 4.556 0.000 0.000 0.298 96 H C 1.505 176.810 175.328 -0.038 0.000 1.087 96 H CA 1.309 57.256 56.048 -0.168 0.000 1.330 96 H CB 0.240 29.870 29.762 -0.220 0.000 1.388 96 H HN 0.276 nan 8.280 nan 0.000 0.526 97 K N 1.009 121.451 120.400 0.070 0.000 2.555 97 K HA 0.121 4.441 4.320 0.000 0.000 0.193 97 K C 0.786 177.418 176.600 0.054 0.000 1.032 97 K CA 0.336 56.656 56.287 0.055 0.000 1.004 97 K CB -0.120 32.403 32.500 0.037 0.000 0.804 97 K HN 0.215 nan 8.250 nan 0.000 0.496 98 A N 1.727 124.587 122.820 0.066 0.000 2.583 98 A HA 0.000 4.321 4.320 0.000 0.000 0.231 98 A C 0.639 178.253 177.584 0.049 0.000 1.065 98 A CA 0.358 52.431 52.037 0.061 0.000 0.760 98 A CB -0.010 19.035 19.000 0.076 0.000 1.001 98 A HN 0.233 nan 8.150 nan 0.000 0.509 110 L N 3.412 124.638 121.223 0.005 0.000 2.451 110 L HA 0.373 4.714 4.340 0.000 0.000 0.272 110 L C 1.467 178.369 176.870 0.054 0.000 1.258 110 L CA 0.956 55.814 54.840 0.030 0.000 1.132 110 L CB -0.167 41.913 42.059 0.036 0.000 1.361 110 L HN 1.108 nan 8.230 nan 0.000 0.438 111 G N 1.122 109.957 108.800 0.059 0.000 2.473 111 G HA2 -0.159 3.802 3.960 0.000 0.000 0.212 111 G HA3 -0.159 3.802 3.960 0.000 0.000 0.212 111 G C 1.137 176.107 174.900 0.116 0.000 1.211 111 G CA 0.614 45.759 45.100 0.074 0.000 0.813 111 G HN 0.579 nan 8.290 nan 0.000 0.541 112 S N 0.618 116.394 115.700 0.127 0.000 2.582 112 S HA 0.437 4.907 4.470 0.000 0.000 0.249 112 S C 0.241 174.957 174.600 0.194 0.000 1.072 112 S CA -0.599 57.702 58.200 0.169 0.000 1.115 112 S CB -0.152 63.142 63.200 0.156 0.000 0.790 112 S HN 0.053 nan 8.310 nan 0.000 0.459 113 I N 2.222 122.900 120.570 0.180 0.000 2.371 113 I HA 0.240 4.410 4.170 0.000 0.000 0.290 113 I C 1.531 177.782 176.117 0.222 0.000 1.028 113 I CA -0.287 61.137 61.300 0.206 0.000 1.345 113 I CB 0.777 38.874 38.000 0.163 0.000 1.407 113 I HN 0.330 nan 8.210 nan 0.000 0.501 114 M N 4.524 124.276 119.600 0.252 0.000 2.064 114 M HA -0.098 4.383 4.480 0.000 0.000 0.260 114 M C 0.345 176.729 176.300 0.139 0.000 1.073 114 M CA 1.590 56.994 55.300 0.173 0.000 1.124 114 M CB -0.167 32.394 32.600 -0.065 0.000 1.326 114 M HN 0.502 nan 8.290 nan 0.000 0.410 115 N N 1.191 119.977 118.700 0.144 0.000 2.914 115 N HA 0.301 5.042 4.740 0.000 0.000 0.304 115 N C -2.411 173.203 175.510 0.174 0.000 1.727 115 N CA -0.787 52.326 53.050 0.106 0.000 0.986 115 N CB 0.321 38.803 38.487 -0.009 0.000 1.297 115 N HN 0.276 nan 8.380 nan 0.000 0.490 116 P HA 0.180 nan 4.420 nan 0.000 0.274 116 P C 0.604 177.992 177.300 0.148 0.000 1.237 116 P CA -0.303 62.884 63.100 0.145 0.000 0.793 116 P CB 1.975 33.748 31.700 0.122 0.000 0.977 117 K N 0.489 120.953 120.400 0.107 0.000 2.097 117 K HA -0.107 4.213 4.320 0.000 0.000 0.206 117 K C 2.171 178.835 176.600 0.106 0.000 1.049 117 K CA 1.931 58.275 56.287 0.095 0.000 0.933 117 K CB -0.464 32.070 32.500 0.057 0.000 0.717 117 K HN 0.556 nan 8.250 nan 0.000 0.442 118 S N 0.784 116.537 115.700 0.089 0.000 2.440 118 S HA -0.124 4.347 4.470 0.000 0.000 0.240 118 S C 1.486 176.168 174.600 0.137 0.000 1.014 118 S CA 0.972 59.219 58.200 0.079 0.000 0.980 118 S CB -0.095 63.128 63.200 0.038 0.000 0.775 118 S HN 0.082 nan 8.310 nan 0.000 0.499 119 L N 1.466 122.796 121.223 0.178 0.000 2.700 119 L HA 0.441 4.781 4.340 0.000 0.000 0.234 119 L C 0.190 177.302 176.870 0.403 0.000 1.156 119 L CA 0.396 55.374 54.840 0.230 0.000 0.946 119 L CB -0.331 41.803 42.059 0.125 0.000 1.216 119 L HN 0.256 nan 8.230 nan 0.000 0.493 120 T N -0.549 114.218 114.554 0.353 0.000 2.885 120 T HA 0.554 4.905 4.350 0.000 0.000 0.285 120 T C -0.313 174.448 174.700 0.102 0.000 1.019 120 T CA -0.536 61.734 62.100 0.284 0.000 1.010 120 T CB 2.508 71.487 68.868 0.186 0.000 1.022 120 T HN -0.140 nan 8.240 nan 0.000 0.466 121 R N 1.523 122.033 120.500 0.016 0.000 2.415 121 R HA 0.559 4.899 4.340 0.000 0.000 0.292 121 R C 0.402 176.664 176.300 -0.064 0.000 1.295 121 R CA -0.450 55.548 56.100 -0.170 0.000 1.137 121 R CB 0.112 30.177 30.300 -0.392 0.000 1.135 121 R HN 0.844 nan 8.270 nan 0.000 0.560 122 G N 3.070 111.839 108.800 -0.053 0.000 2.570 122 G HA2 0.281 4.241 3.960 0.000 0.000 0.276 122 G HA3 0.281 4.241 3.960 0.000 0.000 0.276 122 G C -1.913 172.962 174.900 -0.043 0.000 1.346 122 G CA -0.916 44.159 45.100 -0.041 0.000 1.034 122 G HN 0.468 nan 8.290 nan 0.000 0.512 123 P HA 0.315 nan 4.420 nan 0.000 0.280 123 P C -0.128 177.159 177.300 -0.022 0.000 1.278 123 P CA -0.086 62.996 63.100 -0.029 0.000 0.787 123 P CB 0.469 32.150 31.700 -0.032 0.000 1.163 124 R N -0.602 119.892 120.500 -0.010 0.000 2.734 124 R HA 0.292 4.632 4.340 0.000 0.000 0.271 124 R C -0.315 175.987 176.300 0.005 0.000 1.021 124 R CA -0.546 55.552 56.100 -0.004 0.000 0.893 124 R CB 1.544 31.843 30.300 -0.001 0.000 1.244 124 R HN 0.350 nan 8.270 nan 0.000 0.464 125 D N 0.107 120.511 120.400 0.008 0.000 2.457 125 D HA 0.110 4.750 4.640 0.000 0.000 0.254 125 D C -0.653 175.660 176.300 0.023 0.000 1.097 125 D CA 0.826 54.833 54.000 0.013 0.000 0.870 125 D CB 0.993 41.797 40.800 0.007 0.000 1.253 125 D HN 0.359 nan 8.370 nan 0.000 0.500 126 K N 0.328 120.739 120.400 0.019 0.000 2.480 126 K HA 0.631 4.951 4.320 0.000 0.000 0.258 126 K C -2.963 173.649 176.600 0.019 0.000 0.990 126 K CA -1.845 54.455 56.287 0.022 0.000 0.857 126 K CB 1.368 33.878 32.500 0.016 0.000 1.384 126 K HN -0.341 nan 8.250 nan 0.000 0.446 127 P HA -0.066 nan 4.420 nan 0.000 0.267 127 P C -0.454 176.855 177.300 0.014 0.000 1.200 127 P CA -0.028 63.082 63.100 0.017 0.000 0.772 127 P CB 0.409 32.120 31.700 0.017 0.000 0.855 128 T N 3.100 117.663 114.554 0.014 0.000 2.871 128 T HA 0.114 4.464 4.350 0.000 0.000 0.296 128 T C -1.913 172.799 174.700 0.019 0.000 0.998 128 T CA -1.318 60.793 62.100 0.018 0.000 1.162 128 T CB -0.571 68.315 68.868 0.030 0.000 0.947 128 T HN 0.235 nan 8.240 nan 0.000 0.536 129 P HA -0.062 nan 4.420 nan 0.000 0.265 129 P C 1.294 178.592 177.300 -0.004 0.000 1.187 129 P CA -0.640 62.461 63.100 0.002 0.000 0.766 129 P CB 0.559 32.256 31.700 -0.004 0.000 0.820 130 L N 3.232 124.450 121.223 -0.008 0.000 1.990 130 L HA -0.197 4.143 4.340 0.000 0.000 0.213 130 L C 2.239 179.085 176.870 -0.039 0.000 1.072 130 L CA 2.545 57.374 54.840 -0.018 0.000 0.755 130 L CB -1.381 40.668 42.059 -0.017 0.000 0.889 130 L HN 0.495 nan 8.230 nan 0.000 0.432 131 E N -0.158 120.016 120.200 -0.043 0.000 2.333 131 E HA -0.275 4.075 4.350 0.000 0.000 0.198 131 E C 1.757 178.297 176.600 -0.100 0.000 1.007 131 E CA 1.427 57.790 56.400 -0.062 0.000 0.845 131 E CB -0.524 29.147 29.700 -0.048 0.000 0.766 131 E HN 0.742 nan 8.360 nan 0.000 0.507 132 E N -0.135 120.009 120.200 -0.093 0.000 2.127 132 E HA -0.031 4.319 4.350 0.000 0.000 0.191 132 E C 2.007 178.477 176.600 -0.216 0.000 0.964 132 E CA 0.147 56.456 56.400 -0.152 0.000 0.832 132 E CB 0.041 29.713 29.700 -0.046 0.000 0.790 132 E HN 0.217 nan 8.360 nan 0.000 0.465 133 L N 1.211 122.398 121.223 -0.060 0.000 2.072 133 L HA -0.073 4.267 4.340 0.000 0.000 0.205 133 L C 2.103 178.956 176.870 -0.028 0.000 1.079 133 L CA 1.159 56.013 54.840 0.022 0.000 0.752 133 L CB -0.627 41.468 42.059 0.060 0.000 0.906 133 L HN 0.237 nan 8.230 nan 0.000 0.436 134 L N 0.429 121.606 121.223 -0.077 0.000 1.990 134 L HA -0.139 4.201 4.340 0.000 0.000 0.213 134 L C -0.071 176.751 176.870 -0.080 0.000 1.072 134 L CA 2.389 57.172 54.840 -0.094 0.000 0.755 134 L CB -2.368 39.642 42.059 -0.083 0.000 0.889 134 L HN 0.214 nan 8.230 nan 0.000 0.432 135 P HA -0.129 nan 4.420 nan 0.000 0.216 135 P C 1.451 178.755 177.300 0.007 0.000 1.153 135 P CA 1.321 64.365 63.100 -0.093 0.000 0.848 135 P CB -0.129 31.464 31.700 -0.178 0.000 0.787 136 H N -0.319 118.780 119.070 0.049 0.000 2.321 136 H HA -0.030 4.526 4.556 0.000 0.000 0.300 136 H C 2.017 177.433 175.328 0.147 0.000 1.087 136 H CA 1.590 57.694 56.048 0.093 0.000 1.319 136 H CB -1.234 28.581 29.762 0.088 0.000 1.379 136 H HN 0.037 nan 8.280 nan 0.000 0.501 137 A N 1.191 124.149 122.820 0.229 0.000 1.892 137 A HA -0.159 4.161 4.320 0.000 0.000 0.218 137 A C 2.737 180.420 177.584 0.166 0.000 1.188 137 A CA 1.709 53.849 52.037 0.171 0.000 0.631 137 A CB -0.952 17.888 19.000 -0.267 0.000 0.822 137 A HN 0.331 nan 8.150 nan 0.000 0.447 138 I N -0.565 120.053 120.570 0.080 0.000 2.226 138 I HA -0.271 3.899 4.170 0.000 0.000 0.245 138 I C 2.570 178.774 176.117 0.144 0.000 1.100 138 I CA 1.817 63.169 61.300 0.086 0.000 1.374 138 I CB -0.366 37.657 38.000 0.038 0.000 1.057 138 I HN 0.528 nan 8.210 nan 0.000 0.413 139 E N 1.640 121.942 120.200 0.169 0.000 2.049 139 E HA -0.315 4.035 4.350 0.000 0.000 0.198 139 E C 2.096 178.831 176.600 0.226 0.000 1.007 139 E CA 1.893 58.405 56.400 0.186 0.000 0.809 139 E CB -0.643 29.185 29.700 0.213 0.000 0.749 139 E HN 0.397 nan 8.360 nan 0.000 0.450 140 F N 0.917 120.963 119.950 0.161 0.000 2.095 140 F HA -0.097 4.430 4.527 0.000 0.000 0.298 140 F C 2.050 177.954 175.800 0.173 0.000 1.104 140 F CA 1.785 59.894 58.000 0.182 0.000 1.232 140 F CB -0.493 38.633 39.000 0.211 0.000 0.987 140 F HN 0.108 nan 8.300 nan 0.000 0.475 141 I N 0.403 120.921 120.570 -0.085 0.000 2.286 141 I HA -0.340 3.830 4.170 0.000 0.000 0.248 141 I C 2.161 178.243 176.117 -0.058 0.000 1.115 141 I CA 1.255 62.484 61.300 -0.118 0.000 1.392 141 I CB -0.694 37.390 38.000 0.141 0.000 1.065 141 I HN 0.219 nan 8.210 nan 0.000 0.418 142 N N 0.617 119.342 118.700 0.042 0.000 2.188 142 N HA -0.235 4.505 4.740 0.000 0.000 0.184 142 N C 1.862 177.298 175.510 -0.123 0.000 1.018 142 N CA 1.256 54.333 53.050 0.045 0.000 0.858 142 N CB -0.230 38.351 38.487 0.156 0.000 0.989 142 N HN 0.517 nan 8.380 nan 0.000 0.426 143 Q N -0.104 119.635 119.800 -0.101 0.000 2.046 143 Q HA -0.185 4.155 4.340 0.000 0.000 0.200 143 Q C 2.090 177.879 176.000 -0.351 0.000 0.975 143 Q CA 1.131 56.876 55.803 -0.097 0.000 0.836 143 Q CB -0.250 28.546 28.738 0.097 0.000 0.896 143 Q HN 0.443 nan 8.270 nan 0.000 0.428 144 Y N -0.127 119.692 120.300 -0.801 0.000 2.097 144 Y HA -0.312 4.238 4.550 0.000 0.000 0.282 144 Y C 1.616 176.667 175.900 -1.414 0.000 1.152 144 Y CA 2.088 59.317 58.100 -1.452 0.000 1.136 144 Y CB -0.424 37.139 38.460 -1.495 0.000 0.975 144 Y HN 0.189 nan 8.280 nan 0.000 0.498 145 Y N -0.007 119.678 120.300 -1.025 0.000 2.421 145 Y HA -0.027 4.523 4.550 0.000 0.000 0.292 145 Y C 2.541 177.895 175.900 -0.909 0.000 1.136 145 Y CA 1.258 58.714 58.100 -1.072 0.000 1.255 145 Y CB -0.716 37.239 38.460 -0.842 0.000 0.991 145 Y HN 0.262 nan 8.280 nan 0.000 0.552 146 G N -1.449 107.024 108.800 -0.545 0.000 2.744 146 G HA2 -0.146 3.814 3.960 0.000 0.000 0.211 146 G HA3 -0.146 3.814 3.960 0.000 0.000 0.211 146 G C 1.705 176.393 174.900 -0.353 0.000 1.143 146 G CA 0.828 45.747 45.100 -0.302 0.000 0.788 146 G HN 0.458 nan 8.290 nan 0.000 0.534 147 S N 0.677 115.990 115.700 -0.645 0.000 2.395 147 S HA 0.137 4.608 4.470 0.000 0.000 0.225 147 S C 0.811 175.221 174.600 -0.318 0.000 1.027 147 S CA -0.102 57.842 58.200 -0.427 0.000 0.965 147 S CB -0.393 62.589 63.200 -0.363 0.000 0.812 147 S HN 0.247 nan 8.310 nan 0.000 0.482 148 F N 2.291 122.096 119.950 -0.242 0.000 2.396 148 F HA 0.650 5.177 4.527 0.000 0.000 0.343 148 F C 0.329 176.071 175.800 -0.096 0.000 1.104 148 F CA -2.511 55.392 58.000 -0.161 0.000 1.161 148 F CB 0.329 39.202 39.000 -0.212 0.000 1.146 148 F HN -0.007 nan 8.300 nan 0.000 0.522 149 K N 1.721 122.222 120.400 0.169 0.000 2.286 149 K HA -0.002 4.318 4.320 0.000 0.000 0.256 149 K C -0.102 176.554 176.600 0.093 0.000 0.999 149 K CA 0.080 56.427 56.287 0.099 0.000 0.908 149 K CB 0.133 32.666 32.500 0.055 0.000 0.981 149 K HN 0.887 nan 8.250 nan 0.000 0.500 150 E N -0.719 119.517 120.200 0.060 0.000 2.393 150 E HA -0.234 4.116 4.350 0.000 0.000 0.169 150 E C -0.621 176.010 176.600 0.051 0.000 1.591 150 E CA 0.228 56.648 56.400 0.032 0.000 0.661 150 E CB -1.530 28.166 29.700 -0.007 0.000 1.097 150 E HN 0.679 nan 8.360 nan 0.000 0.356 151 A N 2.459 125.347 122.820 0.114 0.000 2.536 151 A HA 0.053 4.373 4.320 0.000 0.000 0.234 151 A C 0.559 178.208 177.584 0.108 0.000 1.076 151 A CA 0.538 52.693 52.037 0.196 0.000 0.769 151 A CB 0.401 19.512 19.000 0.186 0.000 1.020 151 A HN 0.355 nan 8.150 nan 0.000 0.508 152 K N 2.390 122.889 120.400 0.165 0.000 2.526 152 K HA 0.306 4.626 4.320 0.000 0.000 0.214 152 K C 0.463 177.129 176.600 0.109 0.000 1.088 152 K CA -0.149 56.186 56.287 0.081 0.000 1.058 152 K CB 0.355 32.873 32.500 0.029 0.000 1.653 152 K HN 0.677 nan 8.250 nan 0.000 0.521 153 I N 0.522 121.138 120.570 0.076 0.000 2.145 153 I HA -0.389 3.781 4.170 0.000 0.000 0.244 153 I C 2.439 178.538 176.117 -0.029 0.000 1.075 153 I CA 1.607 62.930 61.300 0.039 0.000 1.332 153 I CB -0.168 37.839 38.000 0.013 0.000 1.033 153 I HN 0.601 nan 8.210 nan 0.000 0.410 154 E N 1.116 121.301 120.200 -0.026 0.000 2.058 154 E HA -0.264 4.086 4.350 0.000 0.000 0.194 154 E C 2.100 178.664 176.600 -0.060 0.000 0.997 154 E CA 1.603 57.978 56.400 -0.042 0.000 0.801 154 E CB 0.022 29.709 29.700 -0.023 0.000 0.746 154 E HN 0.511 nan 8.360 nan 0.000 0.450 155 E N -0.832 119.342 120.200 -0.043 0.000 2.106 155 E HA -0.210 4.140 4.350 0.000 0.000 0.192 155 E C 2.014 178.426 176.600 -0.313 0.000 0.984 155 E CA 0.971 57.343 56.400 -0.047 0.000 0.806 155 E CB -0.216 29.557 29.700 0.121 0.000 0.750 155 E HN 0.472 nan 8.360 nan 0.000 0.458 156 H N 0.974 119.614 119.070 -0.716 0.000 2.256 156 H HA -0.117 4.439 4.556 0.000 0.000 0.299 156 H C 2.279 177.305 175.328 -0.504 0.000 1.071 156 H CA 1.302 56.660 56.048 -1.150 0.000 1.280 156 H CB 0.026 29.386 29.762 -0.671 0.000 1.370 156 H HN 0.046 nan 8.280 nan 0.000 0.490 157 L N 0.456 121.507 121.223 -0.288 0.000 2.013 157 L HA -0.225 4.116 4.340 0.000 0.000 0.212 157 L C 3.107 179.896 176.870 -0.135 0.000 1.073 157 L CA 1.053 55.745 54.840 -0.247 0.000 0.753 157 L CB -0.785 41.160 42.059 -0.191 0.000 0.890 157 L HN 0.429 nan 8.230 nan 0.000 0.432 158 A N 0.277 123.035 122.820 -0.103 0.000 1.883 158 A HA -0.284 4.036 4.320 0.000 0.000 0.217 158 A C 2.382 179.955 177.584 -0.019 0.000 1.186 158 A CA 2.183 54.191 52.037 -0.048 0.000 0.624 158 A CB -0.553 18.432 19.000 -0.026 0.000 0.822 158 A HN 0.302 nan 8.150 nan 0.000 0.444 159 R N -0.070 120.420 120.500 -0.017 0.000 2.081 159 R HA 0.003 4.343 4.340 0.000 0.000 0.235 159 R C 1.970 178.308 176.300 0.063 0.000 1.131 159 R CA 1.598 57.740 56.100 0.071 0.000 0.960 159 R CB -0.999 29.412 30.300 0.184 0.000 0.856 159 R HN 0.533 nan 8.270 nan 0.000 0.436 160 L N 0.363 121.604 121.223 0.029 0.000 1.971 160 L HA -0.249 4.092 4.340 0.000 0.000 0.215 160 L C 2.581 179.442 176.870 -0.014 0.000 1.072 160 L CA 2.283 57.133 54.840 0.018 0.000 0.758 160 L CB -0.654 41.375 42.059 -0.051 0.000 0.889 160 L HN 0.431 nan 8.230 nan 0.000 0.433 161 E N -0.004 120.176 120.200 -0.033 0.000 2.058 161 E HA -0.288 4.062 4.350 0.000 0.000 0.194 161 E C 2.114 178.707 176.600 -0.012 0.000 0.997 161 E CA 1.444 57.825 56.400 -0.030 0.000 0.801 161 E CB -0.090 29.589 29.700 -0.035 0.000 0.746 161 E HN 0.461 nan 8.360 nan 0.000 0.450 162 A N 0.676 123.500 122.820 0.006 0.000 1.873 162 A HA -0.197 4.123 4.320 0.000 0.000 0.218 162 A C 2.502 180.103 177.584 0.028 0.000 1.193 162 A CA 1.929 53.981 52.037 0.025 0.000 0.629 162 A CB -1.028 18.000 19.000 0.048 0.000 0.826 162 A HN 0.259 nan 8.150 nan 0.000 0.447 163 V N -0.238 119.695 119.914 0.032 0.000 2.392 163 V HA -0.242 3.878 4.120 0.000 0.000 0.249 163 V C 2.731 178.767 176.094 -0.096 0.000 1.059 163 V CA 2.463 64.757 62.300 -0.009 0.000 1.051 163 V CB -1.238 30.568 31.823 -0.028 0.000 0.658 163 V HN 0.650 nan 8.190 nan 0.000 0.455 164 T N -0.389 114.122 114.554 -0.072 0.000 2.674 164 T HA -0.201 4.149 4.350 0.000 0.000 0.265 164 T C 1.949 176.619 174.700 -0.050 0.000 1.039 164 T CA 1.561 63.615 62.100 -0.076 0.000 1.150 164 T CB -0.200 68.636 68.868 -0.055 0.000 0.864 164 T HN 0.484 nan 8.240 nan 0.000 0.427 165 K N 0.817 121.202 120.400 -0.025 0.000 2.057 165 K HA -0.123 4.197 4.320 0.000 0.000 0.207 165 K C 2.414 179.015 176.600 0.001 0.000 1.049 165 K CA 1.286 57.567 56.287 -0.010 0.000 0.931 165 K CB -0.146 32.353 32.500 -0.001 0.000 0.714 165 K HN 0.436 nan 8.250 nan 0.000 0.440 166 E N 1.098 121.306 120.200 0.014 0.000 2.085 166 E HA -0.201 4.149 4.350 0.000 0.000 0.194 166 E C 1.946 178.570 176.600 0.039 0.000 0.994 166 E CA 1.147 57.574 56.400 0.044 0.000 0.801 166 E CB 0.002 29.758 29.700 0.093 0.000 0.743 166 E HN 0.252 nan 8.360 nan 0.000 0.453 167 I N 0.748 121.317 120.570 -0.003 0.000 2.202 167 I HA -0.233 3.937 4.170 0.000 0.000 0.242 167 I C 2.204 178.318 176.117 -0.006 0.000 1.091 167 I CA 1.266 62.559 61.300 -0.011 0.000 1.368 167 I CB -0.280 37.659 38.000 -0.101 0.000 1.058 167 I HN 0.119 nan 8.210 nan 0.000 0.410 168 E N 0.261 120.450 120.200 -0.018 0.000 2.204 168 E HA -0.195 4.155 4.350 0.000 0.000 0.195 168 E C 2.126 178.725 176.600 -0.002 0.000 0.990 168 E CA 1.901 58.293 56.400 -0.013 0.000 0.821 168 E CB -0.095 29.593 29.700 -0.019 0.000 0.750 168 E HN 0.634 nan 8.360 nan 0.000 0.477 169 T N -1.988 112.569 114.554 0.005 0.000 2.983 169 T HA -0.059 4.291 4.350 0.000 0.000 0.250 169 T C 2.195 176.905 174.700 0.016 0.000 1.037 169 T CA 1.191 63.297 62.100 0.010 0.000 1.142 169 T CB -0.229 68.646 68.868 0.012 0.000 0.876 169 T HN 0.181 nan 8.240 nan 0.000 0.455 170 T N -2.270 112.300 114.554 0.026 0.000 3.037 170 T HA 0.495 4.845 4.350 0.000 0.000 0.252 170 T C 2.000 176.720 174.700 0.032 0.000 1.073 170 T CA 0.991 63.109 62.100 0.031 0.000 1.091 170 T CB -0.208 68.687 68.868 0.044 0.000 0.935 170 T HN 0.987 nan 8.240 nan 0.000 0.488 171 G N 0.113 108.933 108.800 0.033 0.000 2.254 171 G HA2 -0.196 3.764 3.960 0.000 0.000 0.225 171 G HA3 -0.196 3.764 3.960 0.000 0.000 0.225 171 G C 0.302 175.237 174.900 0.058 0.000 1.003 171 G CA 0.551 45.671 45.100 0.033 0.000 0.622 171 G HN 0.961 nan 8.290 nan 0.000 0.507 172 T N -1.218 113.391 114.554 0.091 0.000 2.590 172 T HA 0.739 5.089 4.350 0.000 0.000 0.282 172 T C -1.497 173.375 174.700 0.287 0.000 0.989 172 T CA 0.628 62.831 62.100 0.170 0.000 1.091 172 T CB 1.440 70.366 68.868 0.096 0.000 1.460 172 T HN 1.711 nan 8.240 nan 0.000 0.499 173 Y N -0.573 119.733 120.300 0.010 0.000 2.677 173 Y HA 0.729 5.279 4.550 0.000 0.000 0.334 173 Y C -1.777 174.141 175.900 0.031 0.000 1.196 173 Y CA -1.262 56.854 58.100 0.027 0.000 1.059 173 Y CB 0.640 39.129 38.460 0.047 0.000 1.315 173 Y HN 0.430 nan 8.280 nan 0.000 0.455 174 Q N 1.967 121.746 119.800 -0.034 0.000 2.282 174 Q HA 0.484 4.824 4.340 0.000 0.000 0.260 174 Q C -1.275 174.657 176.000 -0.115 0.000 0.964 174 Q CA -0.944 54.785 55.803 -0.123 0.000 0.880 174 Q CB 2.846 31.577 28.738 -0.012 0.000 1.286 174 Q HN 0.743 nan 8.270 nan 0.000 0.445 175 L N 1.516 122.660 121.223 -0.132 0.000 2.399 175 L HA 0.322 4.662 4.340 0.000 0.000 0.266 175 L C 0.904 177.771 176.870 -0.006 0.000 1.114 175 L CA 0.123 54.941 54.840 -0.037 0.000 0.804 175 L CB 0.947 42.996 42.059 -0.016 0.000 1.146 175 L HN 0.720 nan 8.230 nan 0.000 0.451 176 T N -0.456 114.091 114.554 -0.011 0.000 2.828 176 T HA 0.142 4.492 4.350 0.000 0.000 0.290 176 T C 1.273 175.957 174.700 -0.026 0.000 1.019 176 T CA -0.640 61.450 62.100 -0.017 0.000 1.031 176 T CB 0.547 69.396 68.868 -0.031 0.000 1.001 176 T HN 0.487 nan 8.240 nan 0.000 0.531 177 L N 0.419 121.632 121.223 -0.016 0.000 2.042 177 L HA -0.113 4.228 4.340 0.000 0.000 0.210 177 L C 1.903 178.772 176.870 -0.001 0.000 1.076 177 L CA 2.407 57.234 54.840 -0.022 0.000 0.749 177 L CB -1.455 40.592 42.059 -0.020 0.000 0.893 177 L HN 0.951 nan 8.230 nan 0.000 0.432 178 D N -0.505 119.909 120.400 0.022 0.000 2.144 178 D HA -0.206 4.434 4.640 0.000 0.000 0.199 178 D C 2.055 178.426 176.300 0.119 0.000 0.984 178 D CA 1.288 55.346 54.000 0.097 0.000 0.834 178 D CB 0.249 41.144 40.800 0.158 0.000 0.955 178 D HN 0.462 nan 8.370 nan 0.000 0.465 179 E N -0.438 119.688 120.200 -0.124 0.000 2.072 179 E HA -0.153 4.197 4.350 0.000 0.000 0.191 179 E C 1.934 178.678 176.600 0.239 0.000 0.985 179 E CA 0.398 56.686 56.400 -0.186 0.000 0.801 179 E CB -0.032 29.508 29.700 -0.267 0.000 0.750 179 E HN 0.227 nan 8.360 nan 0.000 0.452 180 L N 0.933 122.202 121.223 0.077 0.000 1.994 180 L HA -0.189 4.151 4.340 0.000 0.000 0.208 180 L C 2.016 178.904 176.870 0.029 0.000 1.071 180 L CA 1.522 56.352 54.840 -0.016 0.000 0.745 180 L CB -0.426 41.558 42.059 -0.124 0.000 0.892 180 L HN 0.050 nan 8.230 nan 0.000 0.431 181 I N -0.631 119.974 120.570 0.057 0.000 2.145 181 I HA -0.345 3.825 4.170 0.000 0.000 0.244 181 I C 2.385 178.599 176.117 0.161 0.000 1.075 181 I CA 1.855 63.193 61.300 0.063 0.000 1.332 181 I CB -0.954 37.086 38.000 0.066 0.000 1.033 181 I HN 0.386 nan 8.210 nan 0.000 0.410 182 F N 1.098 121.135 119.950 0.144 0.000 2.134 182 F HA -0.231 4.296 4.527 0.000 0.000 0.299 182 F C 2.389 178.323 175.800 0.224 0.000 1.097 182 F CA 1.620 59.753 58.000 0.221 0.000 1.264 182 F CB -0.437 38.780 39.000 0.362 0.000 1.001 182 F HN 0.045 nan 8.300 nan 0.000 0.479 183 A N 0.168 123.175 122.820 0.311 0.000 1.883 183 A HA -0.235 4.085 4.320 0.000 0.000 0.217 183 A C 2.293 179.810 177.584 -0.113 0.000 1.186 183 A CA 2.721 54.793 52.037 0.058 0.000 0.624 183 A CB -1.700 17.237 19.000 -0.105 0.000 0.822 183 A HN 0.560 nan 8.150 nan 0.000 0.444 184 T N -1.523 112.994 114.554 -0.062 0.000 2.746 184 T HA -0.174 4.176 4.350 0.000 0.000 0.267 184 T C 1.795 176.557 174.700 0.103 0.000 1.039 184 T CA 1.693 63.794 62.100 0.001 0.000 1.142 184 T CB -0.381 68.499 68.868 0.019 0.000 0.866 184 T HN 0.553 nan 8.240 nan 0.000 0.444 185 K N -0.001 120.459 120.400 0.100 0.000 2.097 185 K HA 0.114 4.434 4.320 0.000 0.000 0.205 185 K C 2.301 179.008 176.600 0.177 0.000 1.050 185 K CA 1.203 57.637 56.287 0.245 0.000 0.938 185 K CB -0.274 32.331 32.500 0.176 0.000 0.718 185 K HN 0.212 nan 8.250 nan 0.000 0.442 186 M N 0.957 120.490 119.600 -0.112 0.000 2.132 186 M HA -0.042 4.438 4.480 0.000 0.000 0.263 186 M C 2.083 178.264 176.300 -0.199 0.000 1.065 186 M CA 1.309 56.453 55.300 -0.260 0.000 1.122 186 M CB -0.393 31.944 32.600 -0.438 0.000 1.365 186 M HN 0.159 nan 8.290 nan 0.000 0.411 187 A N -0.900 121.775 122.820 -0.243 0.000 1.908 187 A HA -0.233 4.088 4.320 0.000 0.000 0.218 187 A C 2.038 179.498 177.584 -0.207 0.000 1.181 187 A CA 1.911 53.657 52.037 -0.485 0.000 0.627 187 A CB -1.548 16.744 19.000 -1.179 0.000 0.818 187 A HN 0.778 nan 8.150 nan 0.000 0.445 188 W N 0.888 122.133 121.300 -0.091 0.000 2.355 188 W HA -0.136 4.524 4.660 0.000 0.000 0.309 188 W C 2.302 178.754 176.519 -0.111 0.000 1.206 188 W CA 1.566 58.900 57.345 -0.019 0.000 1.284 188 W CB -0.767 28.676 29.460 -0.029 0.000 1.145 188 W HN 0.358 nan 8.180 nan 0.000 0.502 189 R N 0.370 120.813 120.500 -0.095 0.000 2.170 189 R HA -0.186 4.154 4.340 0.000 0.000 0.242 189 R C 1.192 177.329 176.300 -0.272 0.000 1.145 189 R CA 1.810 57.679 56.100 -0.385 0.000 0.984 189 R CB -0.506 29.395 30.300 -0.664 0.000 0.869 189 R HN 0.105 nan 8.270 nan 0.000 0.455 190 N N -0.061 118.527 118.700 -0.187 0.000 2.270 190 N HA 0.070 4.810 4.740 0.000 0.000 0.198 190 N C -0.781 174.643 175.510 -0.142 0.000 1.117 190 N CA 0.403 53.372 53.050 -0.134 0.000 0.845 190 N CB 1.151 39.607 38.487 -0.051 0.000 0.980 190 N HN 0.140 nan 8.380 nan 0.000 0.486 191 A N 2.446 125.168 122.820 -0.165 0.000 2.457 191 A HA 0.241 4.562 4.320 0.000 0.000 0.298 191 A C -1.082 176.409 177.584 -0.156 0.000 1.288 191 A CA -1.061 50.821 52.037 -0.259 0.000 0.956 191 A CB 0.382 19.284 19.000 -0.163 0.000 1.135 191 A HN -0.009 nan 8.150 nan 0.000 0.535 192 P HA -0.127 nan 4.420 nan 0.000 0.228 192 P C 0.662 177.886 177.300 -0.127 0.000 1.151 192 P CA 0.954 63.990 63.100 -0.107 0.000 0.770 192 P CB 0.179 31.817 31.700 -0.103 0.000 0.786 193 R N -1.122 119.258 120.500 -0.200 0.000 2.466 193 R HA 0.190 4.530 4.340 0.000 0.000 0.279 193 R C 0.225 176.502 176.300 -0.038 0.000 0.976 193 R CA -0.200 55.799 56.100 -0.168 0.000 1.081 193 R CB -0.131 29.845 30.300 -0.541 0.000 1.215 193 R HN 0.148 nan 8.270 nan 0.000 0.546 194 C N 0.557 119.808 119.300 -0.082 0.000 2.281 194 C HA 0.426 4.886 4.460 0.000 0.000 0.323 194 C C 1.456 176.361 174.990 -0.142 0.000 1.270 194 C CA -0.758 58.231 59.018 -0.049 0.000 1.559 194 C CB -0.301 27.461 27.740 0.038 0.000 2.239 194 C HN 0.515 nan 8.230 nan 0.000 0.488 195 I N 4.294 124.737 120.570 -0.212 0.000 3.428 195 I HA 0.128 4.298 4.170 0.000 0.000 0.286 195 I C 2.145 178.283 176.117 0.035 0.000 1.287 195 I CA 1.076 62.178 61.300 -0.330 0.000 1.396 195 I CB -0.117 37.718 38.000 -0.275 0.000 1.062 195 I HN 0.929 nan 8.210 nan 0.000 0.471 196 G N 0.621 109.437 108.800 0.028 0.000 3.284 196 G HA2 0.035 3.995 3.960 0.000 0.000 0.236 196 G HA3 0.035 3.995 3.960 0.000 0.000 0.236 196 G C 1.368 176.267 174.900 -0.002 0.000 1.158 196 G CA -0.370 44.751 45.100 0.034 0.000 0.774 196 G HN 0.255 nan 8.290 nan 0.000 0.545 197 R N -0.090 120.352 120.500 -0.097 0.000 2.303 197 R HA 0.019 4.359 4.340 0.000 0.000 0.225 197 R C 1.985 177.785 176.300 -0.834 0.000 1.114 197 R CA 0.355 56.126 56.100 -0.549 0.000 1.007 197 R CB -0.278 29.719 30.300 -0.505 0.000 0.861 197 R HN 0.456 nan 8.270 nan 0.000 0.471 198 I N 1.048 121.280 120.570 -0.562 0.000 2.700 198 I HA -0.242 3.928 4.170 0.000 0.000 0.261 198 I C 1.437 177.458 176.117 -0.159 0.000 1.219 198 I CA 1.260 62.418 61.300 -0.238 0.000 1.463 198 I CB 0.145 38.151 38.000 0.010 0.000 1.092 198 I HN 0.180 nan 8.210 nan 0.000 0.452 199 Q N 0.390 120.017 119.800 -0.288 0.000 2.360 199 Q HA -0.085 4.255 4.340 0.000 0.000 0.202 199 Q C 1.617 177.112 176.000 -0.840 0.000 0.915 199 Q CA 0.338 55.962 55.803 -0.298 0.000 0.943 199 Q CB -0.171 28.573 28.738 0.009 0.000 1.064 199 Q HN 0.784 nan 8.270 nan 0.000 0.511 200 W N 1.435 121.828 121.300 -1.512 0.000 2.279 200 W HA -0.253 4.407 4.660 0.000 0.000 0.298 200 W C 1.061 177.152 176.519 -0.713 0.000 1.228 200 W CA 1.627 57.812 57.345 -1.934 0.000 1.230 200 W CB -1.397 27.322 29.460 -1.235 0.000 1.138 200 W HN 0.154 nan 8.180 nan 0.000 0.532 201 S N -0.087 114.658 115.700 -1.591 0.000 2.631 201 S HA 0.055 4.525 4.470 0.000 0.000 0.217 201 S C 0.487 174.788 174.600 -0.498 0.000 0.958 201 S CA -0.094 57.356 58.200 -1.251 0.000 0.920 201 S CB -0.626 61.654 63.200 -1.533 0.000 0.776 201 S HN 0.250 nan 8.310 nan 0.000 0.517 202 N N 1.307 119.861 118.700 -0.244 0.000 2.851 202 N HA 0.408 5.148 4.740 0.000 0.000 0.248 202 N C -1.749 173.853 175.510 0.153 0.000 1.221 202 N CA -0.280 52.754 53.050 -0.026 0.000 0.847 202 N CB 1.018 39.514 38.487 0.014 0.000 1.150 202 N HN 0.363 nan 8.380 nan 0.000 0.507 203 L N 2.391 123.663 121.223 0.082 0.000 2.476 203 L HA 0.402 4.742 4.340 0.000 0.000 0.269 203 L C -0.650 176.168 176.870 -0.087 0.000 0.965 203 L CA -0.568 54.300 54.840 0.047 0.000 0.845 203 L CB 1.932 44.061 42.059 0.117 0.000 1.259 203 L HN 0.264 nan 8.230 nan 0.000 0.403 204 Q N 3.114 122.821 119.800 -0.156 0.000 2.304 204 Q HA 0.541 4.881 4.340 0.000 0.000 0.260 204 Q C -1.585 174.070 176.000 -0.574 0.000 0.965 204 Q CA 0.015 55.565 55.803 -0.421 0.000 0.898 204 Q CB 1.261 29.648 28.738 -0.585 0.000 1.196 204 Q HN 0.507 nan 8.270 nan 0.000 0.402 205 V N 6.002 125.550 119.914 -0.611 0.000 2.357 205 V HA 0.412 4.532 4.120 0.000 0.000 0.284 205 V C -0.869 174.836 176.094 -0.648 0.000 1.018 205 V CA -0.590 61.408 62.300 -0.503 0.000 0.841 205 V CB 0.639 32.296 31.823 -0.277 0.000 0.991 205 V HN 0.662 nan 8.190 nan 0.000 0.437 206 F N 2.717 122.485 119.950 -0.304 0.000 2.334 206 F HA 0.361 4.888 4.527 0.000 0.000 0.367 206 F C 0.503 176.114 175.800 -0.314 0.000 1.115 206 F CA -1.007 56.816 58.000 -0.294 0.000 1.116 206 F CB 0.979 39.793 39.000 -0.309 0.000 1.230 206 F HN 0.464 nan 8.300 nan 0.000 0.484 207 D N 3.419 123.754 120.400 -0.108 0.000 2.402 207 D HA 0.336 4.976 4.640 0.000 0.000 0.235 207 D C 0.216 176.387 176.300 -0.216 0.000 1.226 207 D CA 0.091 53.987 54.000 -0.172 0.000 0.918 207 D CB 0.820 41.548 40.800 -0.120 0.000 1.043 207 D HN 0.563 nan 8.370 nan 0.000 0.506 208 A N 4.575 127.138 122.820 -0.428 0.000 2.713 208 A HA 0.179 4.499 4.320 0.000 0.000 0.296 208 A C 1.680 179.052 177.584 -0.353 0.000 1.255 208 A CA -0.451 51.210 52.037 -0.627 0.000 0.955 208 A CB -0.039 18.097 19.000 -1.440 0.000 1.149 208 A HN 0.544 nan 8.150 nan 0.000 0.538 209 R N 0.600 120.974 120.500 -0.209 0.000 2.189 209 R HA -0.134 4.206 4.340 0.000 0.000 0.223 209 R C 1.367 177.611 176.300 -0.094 0.000 1.092 209 R CA 1.628 57.655 56.100 -0.121 0.000 0.989 209 R CB -0.221 30.050 30.300 -0.049 0.000 0.876 209 R HN 0.912 nan 8.270 nan 0.000 0.457 210 N N -0.365 118.304 118.700 -0.051 0.000 2.398 210 N HA -0.020 4.720 4.740 0.000 0.000 0.188 210 N C 0.635 176.179 175.510 0.057 0.000 1.122 210 N CA -0.446 52.609 53.050 0.008 0.000 0.866 210 N CB 0.055 38.562 38.487 0.033 0.000 0.970 210 N HN 0.014 nan 8.380 nan 0.000 0.462 211 C N 1.238 120.568 119.300 0.050 0.000 2.741 211 C HA 0.164 4.624 4.460 0.000 0.000 0.403 211 C C 1.725 176.864 174.990 0.248 0.000 1.282 211 C CA 0.722 59.856 59.018 0.193 0.000 2.053 211 C CB 0.497 28.401 27.740 0.273 0.000 2.731 211 C HN 0.646 nan 8.230 nan 0.000 0.680 212 S N 0.442 116.361 115.700 0.365 0.000 2.551 212 S HA 0.207 4.677 4.470 0.000 0.000 0.276 212 S C 0.024 174.805 174.600 0.302 0.000 1.051 212 S CA 0.423 58.875 58.200 0.419 0.000 1.377 212 S CB -0.285 63.067 63.200 0.253 0.000 1.208 212 S HN 1.175 nan 8.310 nan 0.000 0.656 213 T N -1.135 113.569 114.554 0.250 0.000 2.906 213 T HA 0.857 5.207 4.350 0.000 0.000 0.295 213 T C 1.225 175.996 174.700 0.119 0.000 1.075 213 T CA -0.222 61.961 62.100 0.139 0.000 1.005 213 T CB 1.434 70.376 68.868 0.124 0.000 1.136 213 T HN 0.305 nan 8.240 nan 0.000 0.498 214 A N 0.618 123.482 122.820 0.073 0.000 1.908 214 A HA -0.125 4.195 4.320 0.000 0.000 0.218 214 A C 2.302 179.882 177.584 -0.007 0.000 1.181 214 A CA 1.517 53.589 52.037 0.058 0.000 0.627 214 A CB -1.036 18.099 19.000 0.226 0.000 0.818 214 A HN 0.773 nan 8.150 nan 0.000 0.445 215 Q N -0.093 119.802 119.800 0.159 0.000 2.096 215 Q HA -0.206 4.135 4.340 0.000 0.000 0.204 215 Q C 1.925 177.981 176.000 0.094 0.000 0.982 215 Q CA 2.106 58.010 55.803 0.168 0.000 0.850 215 Q CB -0.337 28.535 28.738 0.222 0.000 0.901 215 Q HN 0.834 nan 8.270 nan 0.000 0.422 216 E N -0.541 119.731 120.200 0.121 0.000 2.072 216 E HA -0.147 4.203 4.350 0.000 0.000 0.191 216 E C 2.178 178.921 176.600 0.239 0.000 0.985 216 E CA 0.980 57.473 56.400 0.155 0.000 0.801 216 E CB -0.125 29.718 29.700 0.238 0.000 0.750 216 E HN 0.338 nan 8.360 nan 0.000 0.452 217 M N 0.126 119.851 119.600 0.208 0.000 2.080 217 M HA -0.176 4.304 4.480 0.000 0.000 0.260 217 M C 2.267 178.635 176.300 0.114 0.000 1.068 217 M CA 1.382 56.797 55.300 0.190 0.000 1.109 217 M CB -0.338 32.159 32.600 -0.173 0.000 1.342 217 M HN 0.121 nan 8.290 nan 0.000 0.405 218 F N 1.315 121.079 119.950 -0.309 0.000 2.202 218 F HA -0.254 4.273 4.527 0.000 0.000 0.301 218 F C 2.215 177.904 175.800 -0.185 0.000 1.082 218 F CA 1.744 59.486 58.000 -0.430 0.000 1.313 218 F CB -0.391 37.987 39.000 -1.035 0.000 1.024 218 F HN 0.201 nan 8.300 nan 0.000 0.495 219 Q N -1.180 118.443 119.800 -0.295 0.000 2.083 219 Q HA -0.172 4.168 4.340 0.000 0.000 0.198 219 Q C 2.179 177.996 176.000 -0.306 0.000 0.969 219 Q CA 1.374 56.953 55.803 -0.373 0.000 0.838 219 Q CB -0.485 28.106 28.738 -0.244 0.000 0.900 219 Q HN 0.514 nan 8.270 nan 0.000 0.436 220 H N 0.478 119.490 119.070 -0.097 0.000 2.387 220 H HA -0.061 4.495 4.556 0.000 0.000 0.299 220 H C 2.137 177.396 175.328 -0.115 0.000 1.090 220 H CA 1.172 57.164 56.048 -0.093 0.000 1.332 220 H CB 0.040 29.833 29.762 0.051 0.000 1.386 220 H HN 0.241 nan 8.280 nan 0.000 0.516 221 I N -0.165 120.457 120.570 0.087 0.000 2.252 221 I HA -0.278 3.892 4.170 0.000 0.000 0.245 221 I C 2.680 178.722 176.117 -0.125 0.000 1.102 221 I CA 0.700 62.010 61.300 0.017 0.000 1.385 221 I CB -0.239 37.779 38.000 0.030 0.000 1.064 221 I HN 0.213 nan 8.210 nan 0.000 0.414 222 C N 0.342 119.468 119.300 -0.290 0.000 2.429 222 C HA -0.175 4.285 4.460 0.000 0.000 0.277 222 C C 2.985 177.861 174.990 -0.191 0.000 1.262 222 C CA 1.028 59.866 59.018 -0.299 0.000 1.733 222 C CB -1.177 26.270 27.740 -0.489 0.000 2.010 222 C HN 0.474 nan 8.230 nan 0.000 0.483 223 R N -0.018 120.344 120.500 -0.229 0.000 2.091 223 R HA -0.201 4.139 4.340 0.000 0.000 0.238 223 R C 2.189 178.349 176.300 -0.232 0.000 1.136 223 R CA 2.116 58.066 56.100 -0.250 0.000 0.959 223 R CB -0.698 29.378 30.300 -0.374 0.000 0.856 223 R HN 0.789 nan 8.270 nan 0.000 0.437 224 H N -0.131 118.707 119.070 -0.387 0.000 2.267 224 H HA -0.119 4.437 4.556 0.000 0.000 0.297 224 H C 2.172 177.497 175.328 -0.006 0.000 1.080 224 H CA 2.161 58.059 56.048 -0.251 0.000 1.278 224 H CB -0.083 29.586 29.762 -0.155 0.000 1.365 224 H HN 0.198 nan 8.280 nan 0.000 0.489 225 I N 0.651 121.291 120.570 0.118 0.000 2.145 225 I HA -0.337 3.833 4.170 0.000 0.000 0.244 225 I C 2.720 178.895 176.117 0.097 0.000 1.075 225 I CA 1.183 62.519 61.300 0.060 0.000 1.332 225 I CB -0.286 37.694 38.000 -0.033 0.000 1.033 225 I HN 0.417 nan 8.210 nan 0.000 0.410 226 L N -0.330 120.929 121.223 0.059 0.000 1.994 226 L HA -0.294 4.046 4.340 0.000 0.000 0.208 226 L C 2.741 179.670 176.870 0.097 0.000 1.071 226 L CA 1.818 56.689 54.840 0.052 0.000 0.745 226 L CB -0.498 41.569 42.059 0.015 0.000 0.892 226 L HN 0.271 nan 8.230 nan 0.000 0.431 227 Y N 0.373 120.703 120.300 0.050 0.000 2.128 227 Y HA -0.304 4.246 4.550 0.000 0.000 0.284 227 Y C 2.369 178.356 175.900 0.146 0.000 1.154 227 Y CA 1.848 60.018 58.100 0.117 0.000 1.149 227 Y CB -0.439 38.156 38.460 0.225 0.000 0.976 227 Y HN 0.221 nan 8.280 nan 0.000 0.505 228 A N -0.644 122.309 122.820 0.222 0.000 1.898 228 A HA -0.157 4.163 4.320 0.000 0.000 0.216 228 A C 2.205 179.820 177.584 0.053 0.000 1.181 228 A CA 2.186 54.317 52.037 0.157 0.000 0.620 228 A CB -1.316 17.907 19.000 0.371 0.000 0.819 228 A HN 0.530 nan 8.150 nan 0.000 0.442 229 T N -0.036 114.556 114.554 0.063 0.000 2.777 229 T HA -0.127 4.223 4.350 0.000 0.000 0.266 229 T C 1.138 175.835 174.700 -0.004 0.000 1.040 229 T CA 1.228 63.358 62.100 0.050 0.000 1.141 229 T CB -0.471 68.427 68.868 0.050 0.000 0.868 229 T HN 0.659 nan 8.240 nan 0.000 0.444 230 N N 2.000 120.669 118.700 -0.052 0.000 2.702 230 N HA -0.293 4.447 4.740 0.000 0.000 0.255 230 N C 0.194 175.675 175.510 -0.048 0.000 0.983 230 N CA 0.973 53.973 53.050 -0.084 0.000 0.768 230 N CB -2.119 36.269 38.487 -0.165 0.000 0.918 230 N HN 0.672 nan 8.380 nan 0.000 0.540 231 N N -1.896 116.789 118.700 -0.025 0.000 2.741 231 N HA -0.248 4.492 4.740 0.000 0.000 0.250 231 N C 0.862 176.356 175.510 -0.027 0.000 1.115 231 N CA 1.208 54.245 53.050 -0.023 0.000 0.724 231 N CB -1.232 37.240 38.487 -0.026 0.000 1.090 231 N HN 1.093 nan 8.380 nan 0.000 0.558 232 G N 0.223 109.014 108.800 -0.016 0.000 2.259 232 G HA2 -0.301 3.659 3.960 0.000 0.000 0.217 232 G HA3 -0.301 3.659 3.960 0.000 0.000 0.217 232 G C -0.112 174.776 174.900 -0.021 0.000 1.001 232 G CA 0.278 45.369 45.100 -0.015 0.000 0.627 232 G HN 0.580 nan 8.290 nan 0.000 0.501 233 N N 1.783 120.458 118.700 -0.042 0.000 2.807 233 N HA 0.369 5.109 4.740 0.000 0.000 0.259 233 N C 0.633 176.115 175.510 -0.047 0.000 1.149 233 N CA -0.771 52.238 53.050 -0.069 0.000 1.042 233 N CB -0.110 38.334 38.487 -0.072 0.000 1.367 233 N HN 0.184 nan 8.380 nan 0.000 0.516 234 I N 2.363 122.930 120.570 -0.005 0.000 2.845 234 I HA -0.062 4.108 4.170 0.000 0.000 0.296 234 I C 0.775 177.001 176.117 0.182 0.000 1.216 234 I CA 0.912 62.281 61.300 0.114 0.000 1.438 234 I CB 0.031 38.187 38.000 0.260 0.000 1.342 234 I HN 0.446 nan 8.210 nan 0.000 0.577 235 R N 3.695 124.287 120.500 0.152 0.000 2.621 235 R HA 0.404 4.744 4.340 0.000 0.000 0.292 235 R C -0.574 175.855 176.300 0.214 0.000 0.969 235 R CA -0.709 55.487 56.100 0.160 0.000 0.887 235 R CB 2.025 32.257 30.300 -0.113 0.000 1.180 235 R HN 0.527 nan 8.270 nan 0.000 0.450 236 S N 1.329 117.143 115.700 0.190 0.000 2.528 236 S HA 0.564 5.034 4.470 0.000 0.000 0.277 236 S C -0.444 174.199 174.600 0.072 0.000 1.297 236 S CA -0.286 57.934 58.200 0.033 0.000 1.052 236 S CB 1.292 64.399 63.200 -0.156 0.000 0.917 236 S HN 0.683 nan 8.310 nan 0.000 0.492 237 A N 3.027 125.874 122.820 0.046 0.000 2.606 237 A HA 0.838 5.158 4.320 0.000 0.000 0.293 237 A C -1.303 176.228 177.584 -0.088 0.000 1.082 237 A CA -0.663 51.328 52.037 -0.076 0.000 0.685 237 A CB 1.164 20.147 19.000 -0.029 0.000 1.284 237 A HN 0.801 nan 8.150 nan 0.000 0.408 238 I N 0.141 120.607 120.570 -0.174 0.000 2.802 238 I HA 0.689 4.859 4.170 0.000 0.000 0.298 238 I C -1.239 174.861 176.117 -0.027 0.000 1.176 238 I CA -0.215 61.100 61.300 0.026 0.000 1.025 238 I CB 2.490 40.500 38.000 0.016 0.000 1.243 238 I HN 0.582 nan 8.210 nan 0.000 0.424 239 T N 6.034 120.630 114.554 0.071 0.000 2.815 239 T HA 0.409 4.759 4.350 0.000 0.000 0.289 239 T C -0.740 173.768 174.700 -0.321 0.000 1.000 239 T CA -0.334 61.697 62.100 -0.115 0.000 0.958 239 T CB 1.368 70.188 68.868 -0.080 0.000 0.944 239 T HN 0.267 nan 8.240 nan 0.000 0.442 240 V N 5.145 124.824 119.914 -0.391 0.000 2.406 240 V HA 0.470 4.590 4.120 0.000 0.000 0.272 240 V C -0.283 175.537 176.094 -0.458 0.000 1.043 240 V CA -0.593 61.492 62.300 -0.359 0.000 0.915 240 V CB -0.076 31.500 31.823 -0.412 0.000 0.988 240 V HN 0.736 nan 8.190 nan 0.000 0.466 241 F N 4.832 124.739 119.950 -0.072 0.000 2.410 241 F HA 0.506 5.033 4.527 0.000 0.000 0.324 241 F C -1.853 173.846 175.800 -0.167 0.000 1.093 241 F CA -2.613 55.273 58.000 -0.190 0.000 1.028 241 F CB 0.668 39.573 39.000 -0.159 0.000 1.309 241 F HN 0.305 nan 8.300 nan 0.000 0.499 242 P HA -0.078 nan 4.420 nan 0.000 0.261 242 P C -1.136 176.124 177.300 -0.067 0.000 1.165 242 P CA 0.133 63.073 63.100 -0.267 0.000 0.759 242 P CB 0.118 31.425 31.700 -0.656 0.000 0.772 243 Q N 3.492 123.231 119.800 -0.101 0.000 2.421 243 Q HA 0.080 4.421 4.340 0.000 0.000 0.255 243 Q C 0.206 176.063 176.000 -0.239 0.000 1.013 243 Q CA -0.552 54.947 55.803 -0.507 0.000 0.895 243 Q CB 0.757 28.922 28.738 -0.955 0.000 1.271 243 Q HN 0.341 nan 8.270 nan 0.000 0.460 244 R N 1.291 121.660 120.500 -0.219 0.000 2.585 244 R HA -0.030 4.310 4.340 0.000 0.000 0.275 244 R C 0.079 176.340 176.300 -0.065 0.000 1.018 244 R CA 0.875 56.937 56.100 -0.063 0.000 1.072 244 R CB 0.513 30.781 30.300 -0.054 0.000 0.953 244 R HN 0.978 nan 8.270 nan 0.000 0.419 245 S N 1.956 117.662 115.700 0.010 0.000 3.036 245 S HA -0.029 4.441 4.470 0.000 0.000 0.194 245 S C 0.801 175.416 174.600 0.024 0.000 0.797 245 S CA 0.185 58.386 58.200 0.001 0.000 0.822 245 S CB 0.003 63.201 63.200 -0.002 0.000 0.810 245 S HN 0.830 nan 8.310 nan 0.000 0.629 246 D N 0.218 120.658 120.400 0.068 0.000 2.398 246 D HA 0.293 4.933 4.640 0.000 0.000 0.210 246 D C 1.431 177.783 176.300 0.087 0.000 1.094 246 D CA 0.764 54.811 54.000 0.079 0.000 0.839 246 D CB 0.115 40.980 40.800 0.109 0.000 0.963 246 D HN 0.810 nan 8.370 nan 0.000 0.506 247 G N 1.525 110.379 108.800 0.090 0.000 2.284 247 G HA2 -0.372 3.588 3.960 0.000 0.000 0.247 247 G HA3 -0.372 3.588 3.960 0.000 0.000 0.247 247 G C 1.114 176.051 174.900 0.063 0.000 1.012 247 G CA 0.460 45.598 45.100 0.063 0.000 0.618 247 G HN 0.449 nan 8.290 nan 0.000 0.521 248 K N -0.090 120.369 120.400 0.098 0.000 2.404 248 K HA 0.233 4.553 4.320 0.000 0.000 0.194 248 K C 0.368 176.834 176.600 -0.223 0.000 1.023 248 K CA 0.509 56.778 56.287 -0.031 0.000 1.094 248 K CB 0.210 32.690 32.500 -0.033 0.000 0.841 248 K HN 0.569 nan 8.250 nan 0.000 0.523 249 H N 0.334 119.425 119.070 0.034 0.000 2.674 249 H HA 0.198 4.754 4.556 0.000 0.000 0.235 249 H C -1.226 174.153 175.328 0.084 0.000 1.330 249 H CA -0.834 55.237 56.048 0.038 0.000 1.052 249 H CB 0.162 29.963 29.762 0.065 0.000 1.954 249 H HN -0.027 nan 8.280 nan 0.000 0.566 250 D N 0.448 120.923 120.400 0.126 0.000 2.350 250 D HA 0.088 4.728 4.640 0.000 0.000 0.249 250 D C -0.075 176.304 176.300 0.131 0.000 1.119 250 D CA 0.017 54.118 54.000 0.168 0.000 0.886 250 D CB 0.692 41.556 40.800 0.107 0.000 1.195 250 D HN 0.132 nan 8.370 nan 0.000 0.437 251 F N 2.454 122.435 119.950 0.052 0.000 2.411 251 F HA 0.365 4.892 4.527 0.000 0.000 0.350 251 F C 0.917 176.726 175.800 0.015 0.000 1.114 251 F CA -0.231 57.771 58.000 0.003 0.000 1.135 251 F CB 0.744 39.739 39.000 -0.009 0.000 1.120 251 F HN -0.143 nan 8.300 nan 0.000 0.495 252 R N 3.577 124.146 120.500 0.116 0.000 2.651 252 R HA 0.504 4.844 4.340 0.000 0.000 0.278 252 R C -1.738 174.674 176.300 0.187 0.000 1.010 252 R CA -1.114 55.084 56.100 0.163 0.000 0.896 252 R CB 2.181 32.607 30.300 0.211 0.000 1.211 252 R HN 0.506 nan 8.270 nan 0.000 0.456 253 L N 2.108 123.438 121.223 0.179 0.000 2.265 253 L HA 0.342 4.682 4.340 0.000 0.000 0.289 253 L C 0.610 177.685 176.870 0.342 0.000 1.033 253 L CA -0.162 54.789 54.840 0.184 0.000 0.814 253 L CB 0.893 42.998 42.059 0.077 0.000 1.203 253 L HN 0.577 nan 8.230 nan 0.000 0.423 254 W N 0.843 122.201 121.300 0.097 0.000 2.465 254 W HA -0.037 4.623 4.660 0.000 0.000 0.268 254 W C 0.780 177.397 176.519 0.163 0.000 1.242 254 W CA -0.307 57.184 57.345 0.244 0.000 1.248 254 W CB -0.957 28.744 29.460 0.401 0.000 1.118 254 W HN 0.488 nan 8.180 nan 0.000 0.587 255 N N -0.587 118.243 118.700 0.216 0.000 2.444 255 N HA 0.041 4.781 4.740 0.000 0.000 0.255 255 N C 1.106 176.479 175.510 -0.228 0.000 1.255 255 N CA 0.418 53.325 53.050 -0.238 0.000 0.933 255 N CB 0.590 39.028 38.487 -0.083 0.000 1.143 255 N HN -0.302 nan 8.380 nan 0.000 0.453 256 S N -0.492 115.008 115.700 -0.335 0.000 2.377 256 S HA -0.041 4.429 4.470 0.000 0.000 0.223 256 S C 0.426 174.925 174.600 -0.168 0.000 1.030 256 S CA 0.888 58.972 58.200 -0.195 0.000 0.970 256 S CB -0.113 62.990 63.200 -0.162 0.000 0.830 256 S HN 0.670 nan 8.310 nan 0.000 0.473 257 Q N -0.316 119.378 119.800 -0.177 0.000 2.456 257 Q HA 0.417 4.757 4.340 0.000 0.000 0.283 257 Q C 0.092 175.981 176.000 -0.185 0.000 1.084 257 Q CA -0.856 54.845 55.803 -0.170 0.000 0.801 257 Q CB 0.818 29.493 28.738 -0.105 0.000 1.434 257 Q HN -0.027 nan 8.270 nan 0.000 0.419 258 L N 0.381 121.487 121.223 -0.195 0.000 1.989 258 L HA -0.010 4.330 4.340 0.000 0.000 0.211 258 L C 0.824 177.557 176.870 -0.229 0.000 1.071 258 L CA 1.807 56.535 54.840 -0.187 0.000 0.749 258 L CB -0.501 41.431 42.059 -0.211 0.000 0.890 258 L HN 0.648 nan 8.230 nan 0.000 0.431 259 I N -1.312 119.046 120.570 -0.353 0.000 2.378 259 I HA 0.471 4.641 4.170 0.000 0.000 0.291 259 I C -0.073 175.419 176.117 -1.042 0.000 0.992 259 I CA -0.200 60.717 61.300 -0.638 0.000 1.154 259 I CB 1.686 39.246 38.000 -0.733 0.000 1.315 259 I HN 0.021 nan 8.210 nan 0.000 0.448 260 R N 4.428 124.423 120.500 -0.841 0.000 2.629 260 R HA 0.508 4.848 4.340 0.000 0.000 0.266 260 R C -2.015 174.060 176.300 -0.375 0.000 1.051 260 R CA -0.761 54.950 56.100 -0.649 0.000 0.895 260 R CB 0.899 31.055 30.300 -0.240 0.000 1.246 260 R HN 0.300 nan 8.270 nan 0.000 0.459 261 Y N 1.219 121.478 120.300 -0.068 0.000 2.307 261 Y HA 0.672 5.222 4.550 0.000 0.000 0.324 261 Y C 0.865 176.793 175.900 0.047 0.000 1.238 261 Y CA -0.375 57.757 58.100 0.053 0.000 1.280 261 Y CB 1.358 39.965 38.460 0.246 0.000 1.248 261 Y HN 0.747 nan 8.280 nan 0.000 0.508 262 A N 1.041 123.963 122.820 0.171 0.000 2.287 262 A HA 0.753 5.073 4.320 0.000 0.000 0.273 262 A C 0.375 177.830 177.584 -0.215 0.000 1.091 262 A CA 0.153 52.119 52.037 -0.118 0.000 0.817 262 A CB 0.040 18.858 19.000 -0.304 0.000 1.069 262 A HN 0.884 nan 8.150 nan 0.000 0.492 263 G N -1.112 107.460 108.800 -0.380 0.000 2.524 263 G HA2 0.626 4.587 3.960 0.000 0.000 0.310 263 G HA3 0.626 4.587 3.960 0.000 0.000 0.310 263 G C -1.564 173.093 174.900 -0.405 0.000 1.279 263 G CA -0.364 44.584 45.100 -0.254 0.000 0.974 263 G HN 0.559 nan 8.290 nan 0.000 0.484 264 Y N -0.809 119.543 120.300 0.087 0.000 2.504 264 Y HA 0.460 5.010 4.550 0.000 0.000 0.344 264 Y C 0.009 175.971 175.900 0.104 0.000 1.023 264 Y CA -1.021 57.151 58.100 0.121 0.000 1.020 264 Y CB 2.680 41.262 38.460 0.203 0.000 1.282 264 Y HN 0.527 nan 8.280 nan 0.000 0.454 265 Q N 3.469 123.426 119.800 0.261 0.000 2.441 265 Q HA 0.365 4.705 4.340 0.000 0.000 0.234 265 Q C -0.779 175.308 176.000 0.144 0.000 1.078 265 Q CA -0.621 55.276 55.803 0.157 0.000 0.907 265 Q CB 0.419 29.222 28.738 0.109 0.000 1.269 265 Q HN 0.517 nan 8.270 nan 0.000 0.502 266 M N 4.758 124.426 119.600 0.113 0.000 2.245 266 M HA 0.039 4.519 4.480 0.000 0.000 0.312 266 M C -1.421 174.882 176.300 0.004 0.000 1.070 266 M CA -1.889 53.435 55.300 0.040 0.000 1.162 266 M CB -0.425 32.183 32.600 0.014 0.000 1.448 266 M HN 0.508 nan 8.290 nan 0.000 0.446 267 P HA -0.171 nan 4.420 nan 0.000 0.217 267 P C 0.420 177.703 177.300 -0.027 0.000 1.150 267 P CA 1.526 64.600 63.100 -0.043 0.000 0.832 267 P CB -0.281 31.370 31.700 -0.081 0.000 0.787 268 D N -1.030 119.353 120.400 -0.028 0.000 2.358 268 D HA 0.043 4.684 4.640 0.000 0.000 0.241 268 D C 1.489 177.787 176.300 -0.004 0.000 1.094 268 D CA 0.712 54.701 54.000 -0.018 0.000 0.907 268 D CB -1.015 39.773 40.800 -0.021 0.000 0.893 268 D HN 0.326 nan 8.370 nan 0.000 0.528 269 G N -0.100 108.702 108.800 0.005 0.000 2.284 269 G HA2 -0.315 3.645 3.960 0.000 0.000 0.247 269 G HA3 -0.315 3.645 3.960 0.000 0.000 0.247 269 G C 0.628 175.543 174.900 0.025 0.000 1.012 269 G CA 0.622 45.731 45.100 0.015 0.000 0.618 269 G HN 0.847 nan 8.290 nan 0.000 0.521 270 T N -0.333 114.234 114.554 0.023 0.000 2.813 270 T HA 0.629 4.979 4.350 0.000 0.000 0.297 270 T C 0.545 175.274 174.700 0.048 0.000 1.036 270 T CA -0.199 61.919 62.100 0.031 0.000 1.044 270 T CB 1.598 70.480 68.868 0.024 0.000 0.993 270 T HN 0.560 nan 8.240 nan 0.000 0.535 271 I N 1.375 121.975 120.570 0.050 0.000 2.412 271 I HA 0.466 4.636 4.170 0.000 0.000 0.296 271 I C 0.554 176.710 176.117 0.064 0.000 0.987 271 I CA -0.944 60.395 61.300 0.065 0.000 1.180 271 I CB 1.660 39.687 38.000 0.046 0.000 1.340 271 I HN 0.622 nan 8.210 nan 0.000 0.455 272 R N 4.095 124.665 120.500 0.115 0.000 2.670 272 R HA 0.664 5.004 4.340 0.000 0.000 0.289 272 R C 0.140 176.511 176.300 0.117 0.000 0.965 272 R CA 0.344 56.515 56.100 0.118 0.000 0.899 272 R CB 1.819 32.221 30.300 0.170 0.000 1.173 272 R HN 0.895 nan 8.270 nan 0.000 0.456 273 G N 2.714 111.516 108.800 0.004 0.000 2.512 273 G HA2 -0.277 3.683 3.960 0.000 0.000 0.240 273 G HA3 -0.277 3.683 3.960 0.000 0.000 0.240 273 G C -0.946 173.728 174.900 -0.376 0.000 1.246 273 G CA 0.076 45.148 45.100 -0.046 0.000 0.919 273 G HN 0.659 nan 8.290 nan 0.000 0.577 274 D N 1.909 122.211 120.400 -0.164 0.000 2.374 274 D HA 0.533 5.173 4.640 0.000 0.000 0.240 274 D C 1.593 177.859 176.300 -0.056 0.000 1.229 274 D CA 0.815 54.717 54.000 -0.164 0.000 0.895 274 D CB 0.680 41.655 40.800 0.291 0.000 1.046 274 D HN 0.901 nan 8.370 nan 0.000 0.498 275 A N 3.810 126.576 122.820 -0.090 0.000 2.032 275 A HA -0.153 4.167 4.320 0.000 0.000 0.221 275 A C 2.028 179.645 177.584 0.055 0.000 1.165 275 A CA 1.769 53.804 52.037 -0.003 0.000 0.645 275 A CB -0.205 18.798 19.000 0.006 0.000 0.807 275 A HN 0.609 nan 8.150 nan 0.000 0.453 276 A N -0.557 122.318 122.820 0.092 0.000 2.168 276 A HA 0.092 4.412 4.320 0.000 0.000 0.215 276 A C 1.817 179.476 177.584 0.125 0.000 1.152 276 A CA 1.729 53.845 52.037 0.132 0.000 0.716 276 A CB -0.750 18.349 19.000 0.166 0.000 0.794 276 A HN 0.805 nan 8.150 nan 0.000 0.465 277 T N -3.047 111.568 114.554 0.102 0.000 3.269 277 T HA 0.489 4.839 4.350 0.000 0.000 0.269 277 T C 1.102 175.834 174.700 0.054 0.000 0.993 277 T CA -0.230 61.930 62.100 0.100 0.000 0.909 277 T CB -0.334 68.597 68.868 0.106 0.000 1.115 277 T HN 0.205 nan 8.240 nan 0.000 0.543 278 L N 0.535 121.785 121.223 0.045 0.000 1.988 278 L HA -0.003 4.337 4.340 0.000 0.000 0.207 278 L C 2.858 179.735 176.870 0.011 0.000 1.071 278 L CA 1.656 56.507 54.840 0.018 0.000 0.744 278 L CB -0.397 41.685 42.059 0.038 0.000 0.893 278 L HN 0.375 nan 8.230 nan 0.000 0.433 279 E N -0.331 119.887 120.200 0.030 0.000 2.049 279 E HA -0.289 4.061 4.350 0.000 0.000 0.198 279 E C 2.041 178.589 176.600 -0.087 0.000 1.007 279 E CA 1.693 58.083 56.400 -0.016 0.000 0.809 279 E CB -0.296 29.411 29.700 0.012 0.000 0.749 279 E HN 0.305 nan 8.360 nan 0.000 0.450 280 F N 1.742 121.563 119.950 -0.214 0.000 2.134 280 F HA -0.201 4.326 4.527 0.000 0.000 0.299 280 F C 2.363 178.036 175.800 -0.211 0.000 1.097 280 F CA 1.598 59.425 58.000 -0.287 0.000 1.264 280 F CB -0.440 38.435 39.000 -0.209 0.000 1.001 280 F HN -0.105 nan 8.300 nan 0.000 0.479 281 T N -0.360 114.103 114.554 -0.152 0.000 2.788 281 T HA -0.260 4.090 4.350 0.000 0.000 0.268 281 T C 1.763 176.363 174.700 -0.167 0.000 1.044 281 T CA 1.623 63.582 62.100 -0.234 0.000 1.139 281 T CB -0.296 68.441 68.868 -0.218 0.000 0.867 281 T HN 0.239 nan 8.240 nan 0.000 0.454 282 Q N 0.792 120.520 119.800 -0.120 0.000 2.050 282 Q HA -0.041 4.299 4.340 0.000 0.000 0.202 282 Q C 2.123 178.043 176.000 -0.133 0.000 0.980 282 Q CA 1.175 56.938 55.803 -0.067 0.000 0.840 282 Q CB -0.805 27.906 28.738 -0.045 0.000 0.898 282 Q HN 0.413 nan 8.270 nan 0.000 0.424 283 L N -0.216 120.850 121.223 -0.261 0.000 2.081 283 L HA -0.195 4.145 4.340 0.000 0.000 0.212 283 L C 2.032 178.737 176.870 -0.275 0.000 1.080 283 L CA 1.863 56.532 54.840 -0.284 0.000 0.754 283 L CB -0.960 40.836 42.059 -0.438 0.000 0.893 283 L HN 0.414 nan 8.230 nan 0.000 0.433 284 C N -0.720 118.341 119.300 -0.397 0.000 2.466 284 C HA -0.069 4.391 4.460 0.000 0.000 0.278 284 C C 2.695 177.708 174.990 0.037 0.000 1.288 284 C CA 0.209 59.062 59.018 -0.275 0.000 1.722 284 C CB -0.845 26.589 27.740 -0.509 0.000 2.017 284 C HN 0.548 nan 8.230 nan 0.000 0.488 285 I N 1.792 122.423 120.570 0.101 0.000 2.163 285 I HA -0.168 4.003 4.170 0.000 0.000 0.243 285 I C 2.003 178.137 176.117 0.028 0.000 1.085 285 I CA 1.900 63.275 61.300 0.125 0.000 1.347 285 I CB -1.506 36.555 38.000 0.101 0.000 1.044 285 I HN 0.328 nan 8.210 nan 0.000 0.408 286 D N 0.757 121.144 120.400 -0.021 0.000 2.218 286 D HA -0.099 4.541 4.640 0.000 0.000 0.204 286 D C 1.943 178.204 176.300 -0.064 0.000 0.976 286 D CA 0.858 54.828 54.000 -0.051 0.000 0.853 286 D CB -0.129 40.628 40.800 -0.071 0.000 0.939 286 D HN 0.331 nan 8.370 nan 0.000 0.481 287 L N -0.763 120.430 121.223 -0.051 0.000 2.653 287 L HA 0.279 4.619 4.340 0.000 0.000 0.232 287 L C 1.201 178.047 176.870 -0.040 0.000 1.169 287 L CA 0.088 54.894 54.840 -0.055 0.000 0.951 287 L CB 0.009 42.030 42.059 -0.063 0.000 1.181 287 L HN 0.095 nan 8.230 nan 0.000 0.460 288 G N -0.881 107.909 108.800 -0.016 0.000 2.141 288 G HA2 -0.299 3.661 3.960 0.000 0.000 0.231 288 G HA3 -0.299 3.661 3.960 0.000 0.000 0.231 288 G C -0.269 174.648 174.900 0.028 0.000 0.984 288 G CA -0.385 44.704 45.100 -0.017 0.000 0.660 288 G HN 0.378 nan 8.290 nan 0.000 0.525 289 W N 2.798 124.027 121.300 -0.120 0.000 2.287 289 W HA 0.671 5.331 4.660 0.000 0.000 0.313 289 W C 0.139 176.607 176.519 -0.085 0.000 1.267 289 W CA -1.128 56.151 57.345 -0.110 0.000 1.201 289 W CB 0.750 30.135 29.460 -0.126 0.000 1.196 289 W HN -0.074 nan 8.180 nan 0.000 0.536 290 K N 8.835 128.779 120.400 -0.761 0.000 2.310 290 K HA 0.198 4.518 4.320 0.000 0.000 0.290 290 K C -2.315 173.489 176.600 -1.326 0.000 1.077 290 K CA -1.953 53.884 56.287 -0.751 0.000 0.922 290 K CB 0.176 32.406 32.500 -0.450 0.000 1.057 290 K HN 0.354 nan 8.250 nan 0.000 0.479 291 P HA 0.200 nan 4.420 nan 0.000 0.271 291 P C -0.080 176.706 177.300 -0.856 0.000 1.220 291 P CA -0.312 62.078 63.100 -1.184 0.000 0.768 291 P CB 0.852 31.963 31.700 -0.982 0.000 0.848 292 R N 1.629 121.784 120.500 -0.575 0.000 2.317 292 R HA 0.137 4.477 4.340 0.000 0.000 0.208 292 R C -0.018 176.125 176.300 -0.262 0.000 0.914 292 R CA -0.266 55.670 56.100 -0.273 0.000 1.060 292 R CB -1.170 29.086 30.300 -0.073 0.000 1.015 292 R HN 0.417 nan 8.270 nan 0.000 0.498 293 Y N -1.152 118.759 120.300 -0.648 0.000 3.037 293 Y HA -0.248 4.302 4.550 0.000 0.000 0.204 293 Y C 0.895 176.535 175.900 -0.433 0.000 1.275 293 Y CA 0.714 58.202 58.100 -1.019 0.000 1.066 293 Y CB -1.747 36.338 38.460 -0.625 0.000 1.305 293 Y HN 0.217 nan 8.280 nan 0.000 0.499 294 G N -0.373 108.396 108.800 -0.052 0.000 2.932 294 G HA2 0.621 4.581 3.960 0.000 0.000 0.283 294 G HA3 0.621 4.581 3.960 0.000 0.000 0.283 294 G C 0.510 175.475 174.900 0.108 0.000 1.336 294 G CA -0.967 44.165 45.100 0.054 0.000 1.056 294 G HN 0.229 nan 8.290 nan 0.000 0.522 295 R N -1.428 118.993 120.500 -0.131 0.000 2.173 295 R HA 0.147 4.488 4.340 0.000 0.000 0.208 295 R C -0.113 175.792 176.300 -0.658 0.000 1.035 295 R CA 0.812 56.661 56.100 -0.419 0.000 1.004 295 R CB 0.075 29.881 30.300 -0.823 0.000 0.917 295 R HN 0.336 nan 8.270 nan 0.000 0.462 296 F N 1.004 120.906 119.950 -0.080 0.000 2.577 296 F HA 0.281 4.808 4.527 0.000 0.000 0.342 296 F C -0.841 174.813 175.800 -0.243 0.000 1.479 296 F CA -1.482 56.162 58.000 -0.593 0.000 1.110 296 F CB 0.486 38.966 39.000 -0.866 0.000 1.306 296 F HN -0.298 nan 8.300 nan 0.000 0.554 297 D N 1.437 121.960 120.400 0.205 0.000 2.280 297 D HA 0.231 4.871 4.640 0.000 0.000 0.243 297 D C 0.202 176.741 176.300 0.398 0.000 1.129 297 D CA -0.031 54.169 54.000 0.334 0.000 0.848 297 D CB 2.639 43.717 40.800 0.463 0.000 1.107 297 D HN -0.052 nan 8.370 nan 0.000 0.471 298 V N 3.573 123.702 119.914 0.358 0.000 2.529 298 V HA 0.011 4.131 4.120 0.000 0.000 0.292 298 V C 0.993 177.126 176.094 0.065 0.000 1.028 298 V CA -0.318 62.111 62.300 0.215 0.000 1.074 298 V CB 0.393 32.291 31.823 0.126 0.000 0.958 298 V HN 0.345 nan 8.190 nan 0.000 0.481 299 L N 8.330 129.491 121.223 -0.103 0.000 2.439 299 L HA 0.284 4.624 4.340 0.000 0.000 0.269 299 L C -1.660 175.015 176.870 -0.325 0.000 1.179 299 L CA -1.296 53.326 54.840 -0.364 0.000 0.828 299 L CB 0.706 42.643 42.059 -0.204 0.000 1.106 299 L HN 0.485 nan 8.230 nan 0.000 0.467 300 P HA 0.067 nan 4.420 nan 0.000 0.274 300 P C -0.965 176.270 177.300 -0.109 0.000 1.246 300 P CA -0.633 62.277 63.100 -0.317 0.000 0.795 300 P CB 1.034 32.412 31.700 -0.536 0.000 1.006 301 L N 2.131 123.373 121.223 0.031 0.000 2.281 301 L HA 0.175 4.515 4.340 0.000 0.000 0.285 301 L C -0.057 176.893 176.870 0.134 0.000 1.074 301 L CA -0.233 54.675 54.840 0.113 0.000 0.817 301 L CB 0.644 42.813 42.059 0.183 0.000 1.168 301 L HN 0.088 nan 8.230 nan 0.000 0.434 302 V N 6.516 126.517 119.914 0.145 0.000 2.294 302 V HA 0.334 4.454 4.120 0.000 0.000 0.272 302 V C -0.194 175.907 176.094 0.012 0.000 1.027 302 V CA -0.645 61.689 62.300 0.058 0.000 0.823 302 V CB 1.103 32.993 31.823 0.111 0.000 1.030 302 V HN 0.381 nan 8.190 nan 0.000 0.457 303 L N 4.317 125.534 121.223 -0.009 0.000 2.317 303 L HA 0.545 4.885 4.340 0.000 0.000 0.281 303 L C 0.026 176.767 176.870 -0.215 0.000 1.024 303 L CA 0.007 54.802 54.840 -0.074 0.000 0.810 303 L CB 1.549 43.575 42.059 -0.053 0.000 1.240 303 L HN 0.624 nan 8.230 nan 0.000 0.427 304 Q N 2.335 121.997 119.800 -0.229 0.000 2.381 304 Q HA 0.743 5.083 4.340 0.000 0.000 0.263 304 Q C -1.139 174.672 176.000 -0.316 0.000 1.030 304 Q CA -0.579 55.057 55.803 -0.279 0.000 0.772 304 Q CB 1.515 30.160 28.738 -0.155 0.000 1.232 304 Q HN 0.807 nan 8.270 nan 0.000 0.476 305 A N 3.613 126.198 122.820 -0.392 0.000 2.303 305 A HA 0.441 4.761 4.320 0.000 0.000 0.317 305 A C 0.306 177.355 177.584 -0.892 0.000 1.149 305 A CA 0.266 51.858 52.037 -0.742 0.000 0.822 305 A CB 0.929 19.711 19.000 -0.364 0.000 1.131 305 A HN 1.073 nan 8.150 nan 0.000 0.493 306 D N 0.778 120.110 120.400 -1.780 0.000 4.590 306 D HA -0.267 4.373 4.640 0.000 0.000 0.236 306 D C 1.131 177.227 176.300 -0.341 0.000 0.534 306 D CA 4.103 57.654 54.000 -0.748 0.000 1.368 306 D CB -1.300 39.375 40.800 -0.208 0.000 0.860 306 D HN 1.209 nan 8.370 nan 0.000 0.382 307 G N -1.429 107.229 108.800 -0.237 0.000 3.531 307 G HA2 0.252 4.212 3.960 0.000 0.000 0.212 307 G HA3 0.252 4.212 3.960 0.000 0.000 0.212 307 G C -0.030 174.795 174.900 -0.125 0.000 1.146 307 G CA 0.272 45.261 45.100 -0.185 0.000 0.916 307 G HN 0.369 nan 8.290 nan 0.000 0.637 308 Q N 1.298 121.016 119.800 -0.136 0.000 2.651 308 Q HA 0.310 4.651 4.340 0.000 0.000 0.224 308 Q C -0.287 175.648 176.000 -0.109 0.000 1.094 308 Q CA 0.124 55.876 55.803 -0.086 0.000 1.018 308 Q CB 0.465 29.155 28.738 -0.080 0.000 1.292 308 Q HN 0.136 nan 8.270 nan 0.000 0.588 309 D N 1.913 122.266 120.400 -0.079 0.000 2.443 309 D HA 0.082 4.722 4.640 0.000 0.000 0.239 309 D C -2.129 173.961 176.300 -0.348 0.000 1.136 309 D CA -0.963 52.906 54.000 -0.219 0.000 0.879 309 D CB -0.072 40.791 40.800 0.105 0.000 1.195 309 D HN 0.278 nan 8.370 nan 0.000 0.443 310 P HA 0.064 nan 4.420 nan 0.000 0.268 310 P C -0.543 176.553 177.300 -0.340 0.000 1.205 310 P CA -0.017 62.687 63.100 -0.660 0.000 0.771 310 P CB 1.010 31.877 31.700 -1.388 0.000 0.858 311 E N 0.829 120.911 120.200 -0.197 0.000 2.191 311 E HA 0.382 4.732 4.350 0.000 0.000 0.274 311 E C -0.592 175.872 176.600 -0.227 0.000 0.948 311 E CA -1.176 55.103 56.400 -0.202 0.000 0.802 311 E CB 1.832 31.443 29.700 -0.147 0.000 1.137 311 E HN 0.186 nan 8.360 nan 0.000 0.397 312 V N 3.374 123.033 119.914 -0.426 0.000 2.481 312 V HA 0.384 4.504 4.120 0.000 0.000 0.286 312 V C -0.654 175.051 176.094 -0.648 0.000 1.042 312 V CA -0.341 61.764 62.300 -0.326 0.000 0.928 312 V CB 0.243 31.939 31.823 -0.210 0.000 0.986 312 V HN 0.513 nan 8.190 nan 0.000 0.462 313 F N 1.677 121.459 119.950 -0.281 0.000 2.562 313 F HA 0.412 4.939 4.527 0.000 0.000 0.319 313 F C 0.272 175.906 175.800 -0.277 0.000 1.154 313 F CA -0.767 56.939 58.000 -0.490 0.000 0.931 313 F CB 1.597 39.911 39.000 -1.142 0.000 1.198 313 F HN 0.336 nan 8.300 nan 0.000 0.444 314 E N 3.538 123.740 120.200 0.004 0.000 2.344 314 E HA 0.245 4.595 4.350 0.000 0.000 0.270 314 E C -0.091 176.633 176.600 0.205 0.000 1.021 314 E CA -0.082 56.397 56.400 0.132 0.000 0.887 314 E CB 1.239 31.047 29.700 0.181 0.000 0.997 314 E HN 0.539 nan 8.360 nan 0.000 0.429 315 I N 5.880 126.579 120.570 0.216 0.000 2.452 315 I HA 0.044 4.214 4.170 0.000 0.000 0.287 315 I C -1.898 174.343 176.117 0.208 0.000 1.079 315 I CA -1.728 59.730 61.300 0.264 0.000 1.387 315 I CB 0.349 38.436 38.000 0.146 0.000 1.404 315 I HN 0.107 nan 8.210 nan 0.000 0.522 316 P HA -0.014 nan 4.420 nan 0.000 0.255 316 P C -1.954 175.410 177.300 0.107 0.000 1.173 316 P CA -0.633 62.561 63.100 0.156 0.000 0.780 316 P CB 0.057 31.837 31.700 0.132 0.000 0.758 317 P HA -0.245 nan 4.420 nan 0.000 0.218 317 P C 0.885 178.225 177.300 0.067 0.000 1.152 317 P CA 1.478 64.631 63.100 0.088 0.000 0.857 317 P CB -0.071 31.682 31.700 0.088 0.000 0.787 318 D N -1.362 119.072 120.400 0.058 0.000 2.351 318 D HA -0.072 4.568 4.640 0.000 0.000 0.216 318 D C 1.562 177.882 176.300 0.033 0.000 0.968 318 D CA 0.870 54.895 54.000 0.041 0.000 0.899 318 D CB -0.096 40.725 40.800 0.035 0.000 0.907 318 D HN 0.296 nan 8.370 nan 0.000 0.514 319 L N 0.105 121.349 121.223 0.036 0.000 2.616 319 L HA 0.095 4.436 4.340 0.000 0.000 0.229 319 L C 0.363 177.249 176.870 0.027 0.000 1.110 319 L CA 0.054 54.908 54.840 0.023 0.000 0.884 319 L CB 0.893 42.956 42.059 0.007 0.000 1.115 319 L HN -0.250 nan 8.230 nan 0.000 0.481 320 V N 2.194 122.131 119.914 0.039 0.000 2.320 320 V HA 0.163 4.283 4.120 0.000 0.000 0.265 320 V C 0.011 176.139 176.094 0.057 0.000 1.048 320 V CA -0.484 61.841 62.300 0.042 0.000 0.865 320 V CB 1.300 33.151 31.823 0.047 0.000 1.043 320 V HN 0.044 nan 8.190 nan 0.000 0.474 321 L N 5.752 127.010 121.223 0.058 0.000 2.331 321 L HA 0.497 4.837 4.340 0.000 0.000 0.278 321 L C 0.111 177.013 176.870 0.054 0.000 1.106 321 L CA 0.690 55.555 54.840 0.042 0.000 0.824 321 L CB 0.635 42.712 42.059 0.030 0.000 1.142 321 L HN 0.674 nan 8.230 nan 0.000 0.443 322 E N 3.150 123.359 120.200 0.015 0.000 2.336 322 E HA 0.586 4.936 4.350 0.000 0.000 0.267 322 E C -1.502 175.032 176.600 -0.110 0.000 0.906 322 E CA -1.020 55.381 56.400 0.003 0.000 0.781 322 E CB 2.497 32.230 29.700 0.056 0.000 1.261 322 E HN 0.372 nan 8.360 nan 0.000 0.436 323 V N 1.770 121.575 119.914 -0.182 0.000 2.409 323 V HA 0.244 4.364 4.120 0.000 0.000 0.291 323 V C -0.196 175.826 176.094 -0.120 0.000 1.020 323 V CA -0.658 61.467 62.300 -0.292 0.000 0.848 323 V CB 1.792 33.156 31.823 -0.765 0.000 0.990 323 V HN 0.698 nan 8.190 nan 0.000 0.430 324 T N 6.495 121.002 114.554 -0.080 0.000 2.851 324 T HA 0.330 4.681 4.350 0.000 0.000 0.298 324 T C 0.073 174.802 174.700 0.048 0.000 0.977 324 T CA -0.178 61.917 62.100 -0.009 0.000 1.126 324 T CB 0.492 69.360 68.868 -0.000 0.000 0.916 324 T HN 0.404 nan 8.240 nan 0.000 0.529 325 M N 4.624 124.294 119.600 0.116 0.000 2.146 325 M HA 0.280 4.760 4.480 0.000 0.000 0.352 325 M C 0.091 176.582 176.300 0.318 0.000 1.343 325 M CA -0.365 55.080 55.300 0.242 0.000 1.115 325 M CB -0.175 32.621 32.600 0.328 0.000 1.657 325 M HN 0.692 nan 8.290 nan 0.000 0.471 326 E N 1.890 122.279 120.200 0.314 0.000 2.352 326 E HA 0.337 4.687 4.350 0.000 0.000 0.280 326 E C -1.394 175.279 176.600 0.122 0.000 0.930 326 E CA -0.973 55.625 56.400 0.331 0.000 0.765 326 E CB 1.165 30.987 29.700 0.203 0.000 1.219 326 E HN 0.573 nan 8.360 nan 0.000 0.434 327 H N 3.133 122.122 119.070 -0.135 0.000 2.487 327 H HA 0.223 4.779 4.556 0.000 0.000 0.333 327 H C -1.697 173.366 175.328 -0.442 0.000 1.114 327 H CA -2.153 53.611 56.048 -0.474 0.000 1.310 327 H CB 1.853 31.207 29.762 -0.681 0.000 1.462 327 H HN 0.456 nan 8.280 nan 0.000 0.516 328 P HA -0.017 nan 4.420 nan 0.000 0.242 328 P C 0.349 177.525 177.300 -0.207 0.000 1.197 328 P CA 0.704 63.425 63.100 -0.631 0.000 0.765 328 P CB 0.769 31.846 31.700 -1.038 0.000 0.936 329 K N -1.735 118.663 120.400 -0.003 0.000 2.556 329 K HA 0.143 4.464 4.320 0.000 0.000 0.201 329 K C 0.203 176.735 176.600 -0.113 0.000 1.423 329 K CA 0.457 56.657 56.287 -0.145 0.000 1.010 329 K CB 0.090 32.417 32.500 -0.287 0.000 1.409 329 K HN 0.078 nan 8.250 nan 0.000 0.538 330 Y N 3.115 123.158 120.300 -0.429 0.000 2.535 330 Y HA 0.233 4.783 4.550 0.000 0.000 0.349 330 Y C 1.284 176.860 175.900 -0.539 0.000 0.992 330 Y CA -0.960 56.745 58.100 -0.658 0.000 1.248 330 Y CB 0.649 38.298 38.460 -1.352 0.000 1.124 330 Y HN -0.065 nan 8.280 nan 0.000 0.520 331 E N 2.878 123.026 120.200 -0.087 0.000 2.274 331 E HA -0.145 4.205 4.350 0.000 0.000 0.194 331 E C 1.760 178.385 176.600 0.042 0.000 0.996 331 E CA 0.642 57.045 56.400 0.006 0.000 0.840 331 E CB -0.141 29.609 29.700 0.082 0.000 0.772 331 E HN 0.882 nan 8.360 nan 0.000 0.491 332 W N -0.756 120.635 121.300 0.151 0.000 2.699 332 W HA 0.001 4.661 4.660 0.000 0.000 0.249 332 W C 1.480 178.065 176.519 0.110 0.000 1.280 332 W CA -0.253 57.147 57.345 0.092 0.000 1.345 332 W CB -1.183 28.298 29.460 0.035 0.000 1.128 332 W HN -0.084 nan 8.180 nan 0.000 0.642 333 F N 2.630 122.300 119.950 -0.467 0.000 2.126 333 F HA -0.229 4.298 4.527 0.000 0.000 0.299 333 F C 2.928 178.707 175.800 -0.034 0.000 1.096 333 F CA 2.688 60.491 58.000 -0.328 0.000 1.255 333 F CB -0.624 38.138 39.000 -0.396 0.000 0.997 333 F HN -0.089 nan 8.300 nan 0.000 0.479 334 Q N 0.209 120.061 119.800 0.088 0.000 2.226 334 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 334 Q C 1.822 177.834 176.000 0.021 0.000 0.975 334 Q CA 1.664 57.510 55.803 0.071 0.000 0.866 334 Q CB -0.190 28.607 28.738 0.098 0.000 0.915 334 Q HN 0.533 nan 8.270 nan 0.000 0.440 335 E N -0.229 120.002 120.200 0.051 0.000 2.409 335 E HA -0.146 4.204 4.350 0.000 0.000 0.198 335 E C 1.384 177.993 176.600 0.016 0.000 1.024 335 E CA 0.127 56.566 56.400 0.064 0.000 0.861 335 E CB 0.170 29.949 29.700 0.131 0.000 0.788 335 E HN 0.317 nan 8.360 nan 0.000 0.521 336 L N -0.322 120.852 121.223 -0.082 0.000 2.376 336 L HA 0.001 4.341 4.340 0.000 0.000 0.219 336 L C 1.573 178.417 176.870 -0.043 0.000 1.133 336 L CA 1.432 56.196 54.840 -0.128 0.000 0.816 336 L CB -1.371 40.453 42.059 -0.391 0.000 0.933 336 L HN 0.260 nan 8.230 nan 0.000 0.449 337 G N 0.392 109.188 108.800 -0.006 0.000 2.221 337 G HA2 -0.284 3.676 3.960 0.000 0.000 0.265 337 G HA3 -0.284 3.676 3.960 0.000 0.000 0.265 337 G C 0.256 175.275 174.900 0.198 0.000 1.041 337 G CA 0.254 45.408 45.100 0.091 0.000 0.807 337 G HN 0.325 nan 8.290 nan 0.000 0.502 338 L N -0.728 120.537 121.223 0.070 0.000 2.360 338 L HA 0.834 5.174 4.340 0.000 0.000 0.271 338 L C 0.615 177.458 176.870 -0.045 0.000 1.057 338 L CA -0.596 54.283 54.840 0.064 0.000 0.803 338 L CB 1.762 43.717 42.059 -0.174 0.000 1.207 338 L HN 0.532 nan 8.230 nan 0.000 0.445 339 K N 0.437 120.671 120.400 -0.278 0.000 2.617 339 K HA 0.488 4.809 4.320 0.000 0.000 0.293 339 K C -2.077 174.512 176.600 -0.020 0.000 1.034 339 K CA -1.089 55.104 56.287 -0.156 0.000 0.884 339 K CB 1.987 34.337 32.500 -0.249 0.000 1.541 339 K HN 0.571 nan 8.250 nan 0.000 0.409 340 W N 1.739 122.964 121.300 -0.126 0.000 3.248 340 W HA 0.320 4.981 4.660 0.000 0.000 0.311 340 W C -1.264 175.250 176.519 -0.007 0.000 1.258 340 W CA -0.800 56.513 57.345 -0.052 0.000 1.191 340 W CB 1.553 30.852 29.460 -0.269 0.000 1.389 340 W HN 0.688 nan 8.180 nan 0.000 0.561 341 Y N 1.135 121.277 120.300 -0.263 0.000 2.397 341 Y HA 0.459 5.009 4.550 0.000 0.000 0.335 341 Y C 0.799 176.839 175.900 0.234 0.000 1.213 341 Y CA 0.164 58.211 58.100 -0.089 0.000 1.391 341 Y CB 0.116 38.404 38.460 -0.287 0.000 1.293 341 Y HN 0.349 nan 8.280 nan 0.000 0.557 342 A N 2.894 125.900 122.820 0.311 0.000 2.208 342 A HA 0.173 4.493 4.320 0.000 0.000 0.209 342 A C 0.148 178.028 177.584 0.494 0.000 1.161 342 A CA 0.125 52.397 52.037 0.392 0.000 0.782 342 A CB -0.377 18.709 19.000 0.144 0.000 0.816 342 A HN 0.673 nan 8.150 nan 0.000 0.477 343 L N 1.348 122.855 121.223 0.473 0.000 2.316 343 L HA 0.486 4.826 4.340 0.000 0.000 0.280 343 L C -2.734 174.311 176.870 0.293 0.000 1.006 343 L CA -2.060 52.973 54.840 0.321 0.000 0.836 343 L CB 2.194 44.366 42.059 0.188 0.000 1.221 343 L HN -0.097 nan 8.230 nan 0.000 0.418 344 P HA 0.447 nan 4.420 nan 0.000 0.294 344 P C -1.556 175.679 177.300 -0.108 0.000 1.389 344 P CA -0.327 62.653 63.100 -0.199 0.000 0.875 344 P CB 1.476 32.690 31.700 -0.810 0.000 1.018 345 A N 4.191 126.966 122.820 -0.076 0.000 2.375 345 A HA 0.479 4.799 4.320 0.000 0.000 0.295 345 A C -0.455 176.990 177.584 -0.232 0.000 1.066 345 A CA -0.659 51.286 52.037 -0.154 0.000 0.722 345 A CB 1.309 20.196 19.000 -0.189 0.000 1.206 345 A HN 0.277 nan 8.150 nan 0.000 0.435 346 V N 1.828 121.519 119.914 -0.372 0.000 2.614 346 V HA 0.430 4.550 4.120 0.000 0.000 0.291 346 V C 1.196 176.952 176.094 -0.563 0.000 1.049 346 V CA 1.001 63.014 62.300 -0.479 0.000 1.038 346 V CB 1.378 32.802 31.823 -0.666 0.000 0.980 346 V HN 1.218 nan 8.190 nan 0.000 0.481 347 A N 3.591 126.202 122.820 -0.349 0.000 2.456 347 A HA 0.173 4.493 4.320 0.000 0.000 0.237 347 A C 1.108 178.600 177.584 -0.154 0.000 1.217 347 A CA 0.329 52.219 52.037 -0.245 0.000 0.962 347 A CB -0.094 18.814 19.000 -0.152 0.000 1.079 347 A HN 0.933 nan 8.150 nan 0.000 0.536 348 N N -1.231 117.377 118.700 -0.153 0.000 2.235 348 N HA 0.333 5.073 4.740 0.000 0.000 0.231 348 N C 0.056 175.558 175.510 -0.013 0.000 1.177 348 N CA -0.260 52.751 53.050 -0.065 0.000 0.874 348 N CB 0.222 38.667 38.487 -0.069 0.000 1.097 348 N HN 0.274 nan 8.380 nan 0.000 0.518 349 M N 1.230 120.808 119.600 -0.036 0.000 2.471 349 M HA 0.368 4.848 4.480 0.000 0.000 0.309 349 M C -0.639 175.773 176.300 0.187 0.000 1.186 349 M CA -0.872 54.489 55.300 0.101 0.000 1.008 349 M CB 2.246 34.916 32.600 0.118 0.000 1.551 349 M HN 0.140 nan 8.290 nan 0.000 0.477 350 L N 2.403 123.789 121.223 0.271 0.000 2.322 350 L HA 0.552 4.892 4.340 0.000 0.000 0.281 350 L C -1.439 175.672 176.870 0.402 0.000 1.014 350 L CA -1.028 53.992 54.840 0.301 0.000 0.815 350 L CB 1.322 43.512 42.059 0.219 0.000 1.247 350 L HN 0.583 nan 8.230 nan 0.000 0.421 351 L N 5.072 126.538 121.223 0.405 0.000 2.265 351 L HA 0.446 4.786 4.340 0.000 0.000 0.288 351 L C -0.407 176.640 176.870 0.295 0.000 1.058 351 L CA 0.386 55.419 54.840 0.322 0.000 0.809 351 L CB 1.007 43.242 42.059 0.293 0.000 1.179 351 L HN 0.653 nan 8.230 nan 0.000 0.429 352 E N 5.050 125.369 120.200 0.200 0.000 2.158 352 E HA 0.502 4.852 4.350 0.000 0.000 0.271 352 E C -1.920 174.705 176.600 0.042 0.000 0.911 352 E CA -0.425 56.068 56.400 0.155 0.000 0.767 352 E CB 1.871 31.724 29.700 0.255 0.000 1.120 352 E HN 0.529 nan 8.360 nan 0.000 0.405 353 V N 3.199 123.108 119.914 -0.007 0.000 2.817 353 V HA 0.485 4.605 4.120 0.000 0.000 0.303 353 V C 0.342 176.339 176.094 -0.161 0.000 1.151 353 V CA 0.414 62.600 62.300 -0.191 0.000 0.929 353 V CB 1.463 33.074 31.823 -0.353 0.000 1.030 353 V HN 0.872 nan 8.190 nan 0.000 0.427 354 G N 4.371 113.112 108.800 -0.098 0.000 2.422 354 G HA2 0.066 4.026 3.960 0.000 0.000 0.301 354 G HA3 0.066 4.026 3.960 0.000 0.000 0.301 354 G C 1.573 176.638 174.900 0.274 0.000 0.981 354 G CA 1.564 46.788 45.100 0.207 0.000 0.994 354 G HN 2.724 nan 8.290 nan 0.000 0.514 355 G N -1.966 106.923 108.800 0.150 0.000 2.284 355 G HA2 -0.259 3.701 3.960 0.000 0.000 0.247 355 G HA3 -0.259 3.701 3.960 0.000 0.000 0.247 355 G C 0.583 175.536 174.900 0.089 0.000 1.012 355 G CA 0.481 45.696 45.100 0.191 0.000 0.618 355 G HN 1.243 nan 8.290 nan 0.000 0.521 356 L N 0.702 121.942 121.223 0.028 0.000 2.418 356 L HA 0.630 4.970 4.340 0.000 0.000 0.265 356 L C 0.397 177.147 176.870 -0.199 0.000 1.143 356 L CA -0.277 54.468 54.840 -0.158 0.000 0.809 356 L CB 0.954 42.828 42.059 -0.308 0.000 1.124 356 L HN 0.193 nan 8.230 nan 0.000 0.456 357 E N 1.810 121.808 120.200 -0.336 0.000 2.218 357 E HA 0.364 4.714 4.350 0.000 0.000 0.263 357 E C -1.560 174.819 176.600 -0.367 0.000 0.879 357 E CA -0.401 55.872 56.400 -0.211 0.000 0.762 357 E CB 1.807 31.442 29.700 -0.110 0.000 1.166 357 E HN 0.267 nan 8.360 nan 0.000 0.415 358 F N 4.201 124.172 119.950 0.036 0.000 2.307 358 F HA 0.254 4.782 4.527 0.000 0.000 0.369 358 F C -1.415 174.454 175.800 0.114 0.000 1.076 358 F CA -2.040 55.999 58.000 0.065 0.000 1.149 358 F CB 1.167 40.200 39.000 0.055 0.000 1.410 358 F HN 0.353 nan 8.300 nan 0.000 0.481 359 P HA -0.048 nan 4.420 nan 0.000 0.234 359 P C -0.017 177.414 177.300 0.218 0.000 1.167 359 P CA 0.647 63.859 63.100 0.185 0.000 0.763 359 P CB 0.458 32.237 31.700 0.132 0.000 0.835 360 A N 0.240 123.238 122.820 0.297 0.000 2.411 360 A HA 0.560 4.880 4.320 0.000 0.000 0.285 360 A C -0.237 177.601 177.584 0.424 0.000 1.129 360 A CA -0.415 51.817 52.037 0.324 0.000 0.736 360 A CB 0.471 19.656 19.000 0.309 0.000 1.186 360 A HN 0.283 nan 8.150 nan 0.000 0.445 361 C N 0.980 120.460 119.300 0.301 0.000 2.993 361 C HA 0.456 4.916 4.460 0.000 0.000 0.298 361 C C -3.003 172.041 174.990 0.089 0.000 0.906 361 C CA -1.332 57.816 59.018 0.216 0.000 1.090 361 C CB -0.304 27.565 27.740 0.215 0.000 1.656 361 C HN 0.598 nan 8.230 nan 0.000 0.648 362 P HA 0.423 nan 4.420 nan 0.000 0.268 362 P C -0.608 176.660 177.300 -0.052 0.000 1.205 362 P CA 0.837 63.836 63.100 -0.168 0.000 0.771 362 P CB 0.666 32.313 31.700 -0.089 0.000 0.858 363 F N 0.155 120.050 119.950 -0.092 0.000 2.643 363 F HA 0.699 5.226 4.527 0.000 0.000 0.314 363 F C -0.689 175.010 175.800 -0.168 0.000 1.096 363 F CA -1.278 56.658 58.000 -0.106 0.000 0.953 363 F CB 1.496 40.278 39.000 -0.362 0.000 1.345 363 F HN 0.390 nan 8.300 nan 0.000 0.468 364 N N -0.445 118.355 118.700 0.166 0.000 2.708 364 N HA 0.731 5.471 4.740 0.000 0.000 0.257 364 N C -1.226 174.201 175.510 -0.137 0.000 1.373 364 N CA -0.361 52.701 53.050 0.021 0.000 0.843 364 N CB 1.893 40.422 38.487 0.070 0.000 1.503 364 N HN 1.094 nan 8.380 nan 0.000 0.504 365 G N -0.959 107.729 108.800 -0.186 0.000 3.187 365 G HA2 0.670 4.630 3.960 0.000 0.000 0.175 365 G HA3 0.670 4.630 3.960 0.000 0.000 0.175 365 G C -1.742 173.104 174.900 -0.091 0.000 1.112 365 G CA -0.544 44.362 45.100 -0.324 0.000 0.821 365 G HN 0.713 nan 8.290 nan 0.000 0.636 366 W N -1.794 119.465 121.300 -0.068 0.000 3.021 366 W HA 0.840 5.500 4.660 0.000 0.000 0.337 366 W C -1.502 174.938 176.519 -0.130 0.000 1.171 366 W CA -2.103 55.209 57.345 -0.055 0.000 1.060 366 W CB 0.301 29.781 29.460 0.033 0.000 1.472 366 W HN 0.395 nan 8.180 nan 0.000 0.594 367 Y N 1.837 122.315 120.300 0.297 0.000 2.301 367 Y HA 0.411 4.961 4.550 0.000 0.000 0.328 367 Y C 0.508 176.418 175.900 0.016 0.000 1.242 367 Y CA -0.934 57.187 58.100 0.035 0.000 1.323 367 Y CB 1.490 39.826 38.460 -0.205 0.000 1.266 367 Y HN 0.353 nan 8.280 nan 0.000 0.527 368 M N 2.152 121.858 119.600 0.177 0.000 2.125 368 M HA 0.358 4.838 4.480 0.000 0.000 0.321 368 M C 0.995 177.241 176.300 -0.089 0.000 0.983 368 M CA -0.227 55.100 55.300 0.045 0.000 0.934 368 M CB 1.261 33.871 32.600 0.018 0.000 1.542 368 M HN 0.858 nan 8.290 nan 0.000 0.424 369 G N 1.926 110.623 108.800 -0.172 0.000 2.663 369 G HA2 -0.373 3.587 3.960 0.000 0.000 0.222 369 G HA3 -0.373 3.587 3.960 0.000 0.000 0.222 369 G C 1.149 175.856 174.900 -0.322 0.000 1.146 369 G CA 2.088 47.016 45.100 -0.286 0.000 0.764 369 G HN 0.870 nan 8.290 nan 0.000 0.608 370 T N -0.949 113.422 114.554 -0.306 0.000 2.849 370 T HA -0.055 4.295 4.350 0.000 0.000 0.270 370 T C 1.931 176.432 174.700 -0.332 0.000 1.066 370 T CA 1.721 63.601 62.100 -0.366 0.000 1.130 370 T CB -0.303 68.284 68.868 -0.468 0.000 0.864 370 T HN 0.580 nan 8.240 nan 0.000 0.481 371 E N 0.976 121.002 120.200 -0.289 0.000 2.051 371 E HA -0.053 4.297 4.350 0.000 0.000 0.192 371 E C 2.156 178.459 176.600 -0.496 0.000 0.991 371 E CA 1.503 57.744 56.400 -0.265 0.000 0.799 371 E CB -0.291 29.394 29.700 -0.025 0.000 0.748 371 E HN 0.580 nan 8.360 nan 0.000 0.449 372 I N 0.495 120.612 120.570 -0.756 0.000 2.339 372 I HA -0.069 4.101 4.170 0.000 0.000 0.245 372 I C 2.598 178.081 176.117 -1.058 0.000 1.096 372 I CA 0.929 61.462 61.300 -1.279 0.000 1.408 372 I CB -0.451 36.691 38.000 -1.430 0.000 1.092 372 I HN 0.112 nan 8.210 nan 0.000 0.423 373 G N 0.588 109.053 108.800 -0.558 0.000 2.418 373 G HA2 -0.136 3.824 3.960 0.000 0.000 0.217 373 G HA3 -0.136 3.824 3.960 0.000 0.000 0.217 373 G C 1.615 176.460 174.900 -0.092 0.000 1.158 373 G CA 1.077 46.072 45.100 -0.175 0.000 0.771 373 G HN 0.225 nan 8.290 nan 0.000 0.545 374 V N 0.210 120.002 119.914 -0.203 0.000 2.436 374 V HA 0.070 4.190 4.120 0.000 0.000 0.240 374 V C 2.822 178.839 176.094 -0.129 0.000 1.040 374 V CA 0.974 63.188 62.300 -0.144 0.000 1.052 374 V CB -0.305 31.398 31.823 -0.200 0.000 0.707 374 V HN 0.105 nan 8.190 nan 0.000 0.469 375 R N 0.814 121.191 120.500 -0.204 0.000 2.060 375 R HA -0.049 4.291 4.340 0.000 0.000 0.225 375 R C 2.014 178.237 176.300 -0.129 0.000 1.155 375 R CA 1.593 57.595 56.100 -0.163 0.000 0.930 375 R CB -1.265 28.918 30.300 -0.195 0.000 0.829 375 R HN 0.461 nan 8.270 nan 0.000 0.433 376 D N 0.382 120.595 120.400 -0.312 0.000 2.133 376 D HA -0.151 4.490 4.640 0.000 0.000 0.195 376 D C 1.886 178.174 176.300 -0.020 0.000 0.997 376 D CA 1.208 55.005 54.000 -0.338 0.000 0.840 376 D CB -0.177 39.874 40.800 -1.248 0.000 0.947 376 D HN 0.104 nan 8.370 nan 0.000 0.452 377 F N 0.159 120.038 119.950 -0.120 0.000 2.262 377 F HA 0.041 4.568 4.527 0.000 0.000 0.292 377 F C 2.417 178.278 175.800 0.103 0.000 1.081 377 F CA -0.137 57.885 58.000 0.036 0.000 1.355 377 F CB -0.707 38.284 39.000 -0.016 0.000 1.069 377 F HN 0.012 nan 8.300 nan 0.000 0.506 378 C N -1.003 118.436 119.300 0.231 0.000 2.799 378 C HA 0.174 4.634 4.460 0.000 0.000 0.267 378 C C 0.387 175.441 174.990 0.107 0.000 1.257 378 C CA -0.753 58.357 59.018 0.153 0.000 1.702 378 C CB -0.889 26.905 27.740 0.089 0.000 1.934 378 C HN 0.094 nan 8.230 nan 0.000 0.594 379 D N 1.813 122.271 120.400 0.097 0.000 2.458 379 D HA 0.060 4.700 4.640 0.000 0.000 0.243 379 D C 1.574 177.941 176.300 0.112 0.000 1.146 379 D CA 0.499 54.548 54.000 0.081 0.000 0.877 379 D CB 1.047 41.892 40.800 0.075 0.000 1.176 379 D HN 0.422 nan 8.370 nan 0.000 0.461 380 T N -0.152 114.460 114.554 0.096 0.000 2.962 380 T HA -0.219 4.132 4.350 0.000 0.000 0.270 380 T C 1.300 176.060 174.700 0.099 0.000 1.088 380 T CA 0.777 62.937 62.100 0.099 0.000 1.127 380 T CB 0.004 68.924 68.868 0.086 0.000 0.883 380 T HN 0.465 nan 8.240 nan 0.000 0.493 381 Q N 0.355 120.218 119.800 0.105 0.000 2.360 381 Q HA 0.189 4.529 4.340 0.000 0.000 0.202 381 Q C 0.943 177.007 176.000 0.107 0.000 0.915 381 Q CA -0.079 55.787 55.803 0.106 0.000 0.943 381 Q CB 0.168 28.983 28.738 0.130 0.000 1.064 381 Q HN 0.389 nan 8.270 nan 0.000 0.511 382 R N -0.210 120.366 120.500 0.127 0.000 2.769 382 R HA 0.253 4.593 4.340 0.000 0.000 0.117 382 R C 1.332 177.699 176.300 0.112 0.000 1.152 382 R CA -0.439 55.755 56.100 0.157 0.000 0.887 382 R CB -1.080 29.379 30.300 0.265 0.000 1.099 382 R HN 0.063 nan 8.270 nan 0.000 0.398 383 Y N 1.710 122.185 120.300 0.292 0.000 2.616 383 Y HA -0.063 4.488 4.550 0.000 0.000 0.296 383 Y C 0.676 176.709 175.900 0.221 0.000 1.154 383 Y CA 0.542 58.829 58.100 0.312 0.000 1.325 383 Y CB -0.618 38.141 38.460 0.498 0.000 1.007 383 Y HN 0.471 nan 8.280 nan 0.000 0.542 384 N N 1.372 120.243 118.700 0.285 0.000 2.718 384 N HA -0.246 4.495 4.740 0.000 0.000 0.268 384 N C 0.520 176.147 175.510 0.196 0.000 0.965 384 N CA 0.824 53.997 53.050 0.205 0.000 0.817 384 N CB -1.163 37.411 38.487 0.145 0.000 0.914 384 N HN 0.689 nan 8.380 nan 0.000 0.558 385 I N -2.909 117.790 120.570 0.215 0.000 3.793 385 I HA 0.053 4.223 4.170 0.000 0.000 0.315 385 I C 1.639 177.863 176.117 0.178 0.000 1.275 385 I CA -0.379 61.017 61.300 0.160 0.000 1.214 385 I CB -0.136 37.912 38.000 0.080 0.000 1.018 385 I HN 0.221 nan 8.210 nan 0.000 0.439 386 L N 1.602 122.948 121.223 0.206 0.000 1.956 386 L HA -0.266 4.074 4.340 0.000 0.000 0.216 386 L C 2.743 179.851 176.870 0.398 0.000 1.073 386 L CA 2.586 57.584 54.840 0.263 0.000 0.762 386 L CB -0.432 41.743 42.059 0.194 0.000 0.889 386 L HN 0.502 nan 8.230 nan 0.000 0.433 387 E N -0.189 120.236 120.200 0.376 0.000 2.085 387 E HA -0.330 4.020 4.350 0.000 0.000 0.194 387 E C 1.937 178.566 176.600 0.049 0.000 0.994 387 E CA 1.692 58.215 56.400 0.205 0.000 0.801 387 E CB -0.018 29.733 29.700 0.084 0.000 0.743 387 E HN 0.385 nan 8.360 nan 0.000 0.453 388 E N 0.324 120.568 120.200 0.073 0.000 2.070 388 E HA -0.189 4.161 4.350 0.000 0.000 0.197 388 E C 1.985 178.607 176.600 0.037 0.000 1.004 388 E CA 1.961 58.375 56.400 0.024 0.000 0.805 388 E CB -0.377 29.351 29.700 0.046 0.000 0.744 388 E HN 0.229 nan 8.360 nan 0.000 0.451 389 V N 0.277 120.286 119.914 0.159 0.000 2.515 389 V HA -0.116 4.004 4.120 0.000 0.000 0.250 389 V C 2.268 178.484 176.094 0.204 0.000 1.058 389 V CA 1.679 64.147 62.300 0.280 0.000 1.064 389 V CB -1.038 31.029 31.823 0.406 0.000 0.675 389 V HN 0.479 nan 8.190 nan 0.000 0.461 390 G N 0.487 109.406 108.800 0.198 0.000 2.433 390 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 390 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 390 G C 1.716 176.528 174.900 -0.145 0.000 1.186 390 G CA 0.749 45.922 45.100 0.122 0.000 0.779 390 G HN 0.456 nan 8.290 nan 0.000 0.543 391 R N 0.125 120.478 120.500 -0.245 0.000 2.091 391 R HA -0.008 4.332 4.340 0.000 0.000 0.238 391 R C 2.610 178.703 176.300 -0.346 0.000 1.136 391 R CA 1.118 57.041 56.100 -0.295 0.000 0.959 391 R CB -0.349 29.794 30.300 -0.262 0.000 0.856 391 R HN 0.233 nan 8.270 nan 0.000 0.437 392 R N 0.274 120.503 120.500 -0.452 0.000 2.293 392 R HA -0.010 4.330 4.340 0.000 0.000 0.219 392 R C 1.723 177.480 176.300 -0.904 0.000 1.091 392 R CA 0.894 56.465 56.100 -0.881 0.000 1.004 392 R CB -0.056 29.362 30.300 -1.470 0.000 0.865 392 R HN 0.329 nan 8.270 nan 0.000 0.469 393 M N -1.054 118.280 119.600 -0.442 0.000 2.441 393 M HA 0.150 4.630 4.480 0.000 0.000 0.244 393 M C 0.882 177.063 176.300 -0.198 0.000 1.122 393 M CA 0.409 55.557 55.300 -0.254 0.000 1.041 393 M CB 0.935 33.530 32.600 -0.008 0.000 1.438 393 M HN 0.348 nan 8.290 nan 0.000 0.484 394 G N 1.783 110.445 108.800 -0.230 0.000 2.155 394 G HA2 -0.242 3.718 3.960 0.000 0.000 0.257 394 G HA3 -0.242 3.718 3.960 0.000 0.000 0.257 394 G C 0.126 174.947 174.900 -0.132 0.000 0.983 394 G CA -0.052 44.941 45.100 -0.179 0.000 0.676 394 G HN 0.400 nan 8.290 nan 0.000 0.528 395 L N -0.371 120.782 121.223 -0.118 0.000 2.472 395 L HA 0.330 4.670 4.340 0.000 0.000 0.260 395 L C 1.034 177.789 176.870 -0.192 0.000 1.209 395 L CA -0.299 54.498 54.840 -0.071 0.000 0.817 395 L CB 0.264 42.363 42.059 0.067 0.000 1.106 395 L HN 0.161 nan 8.230 nan 0.000 0.479 396 E N 0.185 120.306 120.200 -0.132 0.000 1.999 396 E HA 0.007 4.357 4.350 0.000 0.000 0.296 396 E C 0.678 176.987 176.600 -0.484 0.000 1.187 396 E CA -0.143 56.145 56.400 -0.185 0.000 1.229 396 E CB -0.045 29.637 29.700 -0.030 0.000 1.131 396 E HN 0.534 nan 8.360 nan 0.000 0.478 397 T N 0.728 114.759 114.554 -0.871 0.000 2.918 397 T HA -0.180 4.170 4.350 0.000 0.000 0.271 397 T C 1.026 175.097 174.700 -1.049 0.000 1.104 397 T CA 1.087 62.219 62.100 -1.612 0.000 1.114 397 T CB -0.147 67.913 68.868 -1.347 0.000 0.855 397 T HN 0.498 nan 8.240 nan 0.000 0.518 398 H N -0.033 118.832 119.070 -0.341 0.000 2.575 398 H HA 0.204 4.760 4.556 0.000 0.000 0.267 398 H C 0.502 175.833 175.328 0.006 0.000 0.966 398 H CA 0.402 56.380 56.048 -0.117 0.000 1.165 398 H CB 0.486 30.189 29.762 -0.097 0.000 1.433 398 H HN 0.192 nan 8.280 nan 0.000 0.544 399 T N 2.895 117.516 114.554 0.112 0.000 3.145 399 T HA 0.071 4.422 4.350 0.000 0.000 0.362 399 T C 1.363 176.231 174.700 0.280 0.000 1.340 399 T CA -0.240 61.958 62.100 0.163 0.000 1.069 399 T CB 0.781 69.718 68.868 0.115 0.000 1.129 399 T HN 0.013 nan 8.240 nan 0.000 0.585 400 L N 3.266 124.663 121.223 0.290 0.000 2.089 400 L HA -0.151 4.189 4.340 0.000 0.000 0.213 400 L C 2.415 179.385 176.870 0.167 0.000 1.079 400 L CA 1.989 56.994 54.840 0.276 0.000 0.758 400 L CB -0.609 41.555 42.059 0.175 0.000 0.891 400 L HN 0.664 nan 8.230 nan 0.000 0.433 401 A N -1.608 121.294 122.820 0.136 0.000 2.121 401 A HA -0.125 4.195 4.320 0.000 0.000 0.218 401 A C 2.332 179.978 177.584 0.103 0.000 1.154 401 A CA 1.262 53.355 52.037 0.093 0.000 0.679 401 A CB -0.826 18.219 19.000 0.075 0.000 0.795 401 A HN 0.632 nan 8.150 nan 0.000 0.458 402 S N -0.346 115.450 115.700 0.160 0.000 2.547 402 S HA 0.046 4.516 4.470 0.000 0.000 0.235 402 S C 0.872 175.563 174.600 0.150 0.000 0.980 402 S CA 0.731 59.028 58.200 0.161 0.000 0.941 402 S CB -0.807 62.513 63.200 0.200 0.000 0.763 402 S HN 0.848 nan 8.310 nan 0.000 0.532 403 L N 0.111 121.397 121.223 0.105 0.000 3.865 403 L HA -0.177 4.163 4.340 0.000 0.000 0.408 403 L C 1.650 178.528 176.870 0.013 0.000 1.209 403 L CA 0.770 55.612 54.840 0.003 0.000 0.940 403 L CB -2.672 39.397 42.059 0.016 0.000 1.971 403 L HN 0.752 nan 8.230 nan 0.000 0.899 404 W N 0.307 121.621 121.300 0.023 0.000 2.363 404 W HA -0.137 4.523 4.660 0.000 0.000 0.296 404 W C 1.730 178.270 176.519 0.036 0.000 1.212 404 W CA 1.326 58.685 57.345 0.024 0.000 1.260 404 W CB -0.767 28.695 29.460 0.002 0.000 1.131 404 W HN 0.258 nan 8.180 nan 0.000 0.530 405 K N 1.118 120.912 120.400 -1.011 0.000 2.063 405 K HA -0.190 4.130 4.320 0.000 0.000 0.208 405 K C 1.476 177.885 176.600 -0.317 0.000 1.048 405 K CA 2.464 58.200 56.287 -0.918 0.000 0.928 405 K CB -0.417 31.471 32.500 -1.020 0.000 0.713 405 K HN 0.116 nan 8.250 nan 0.000 0.442 406 D N 0.018 120.291 120.400 -0.212 0.000 2.178 406 D HA -0.112 4.528 4.640 0.000 0.000 0.202 406 D C 1.938 178.235 176.300 -0.004 0.000 0.974 406 D CA 0.892 54.841 54.000 -0.085 0.000 0.841 406 D CB 0.079 40.845 40.800 -0.057 0.000 0.953 406 D HN -0.003 nan 8.370 nan 0.000 0.478 407 R N 0.775 121.299 120.500 0.040 0.000 2.061 407 R HA 0.054 4.394 4.340 0.000 0.000 0.230 407 R C 2.130 178.524 176.300 0.156 0.000 1.140 407 R CA 1.452 57.622 56.100 0.116 0.000 0.940 407 R CB -0.883 29.517 30.300 0.167 0.000 0.839 407 R HN 0.160 nan 8.270 nan 0.000 0.429 408 A N -0.061 122.871 122.820 0.188 0.000 1.849 408 A HA -0.211 4.109 4.320 0.000 0.000 0.217 408 A C 2.306 179.999 177.584 0.182 0.000 1.202 408 A CA 2.100 54.284 52.037 0.246 0.000 0.629 408 A CB -1.354 17.826 19.000 0.299 0.000 0.834 408 A HN 0.221 nan 8.150 nan 0.000 0.447 409 V N -0.168 119.801 119.914 0.092 0.000 2.370 409 V HA -0.288 3.832 4.120 0.000 0.000 0.252 409 V C 2.626 178.753 176.094 0.054 0.000 1.068 409 V CA 3.064 65.399 62.300 0.059 0.000 1.061 409 V CB -0.920 30.894 31.823 -0.014 0.000 0.656 409 V HN 0.703 nan 8.190 nan 0.000 0.455 410 T N -0.526 114.064 114.554 0.061 0.000 2.777 410 T HA -0.134 4.217 4.350 0.000 0.000 0.266 410 T C 1.797 176.530 174.700 0.055 0.000 1.040 410 T CA 1.480 63.614 62.100 0.056 0.000 1.141 410 T CB -0.251 68.658 68.868 0.068 0.000 0.868 410 T HN 0.510 nan 8.240 nan 0.000 0.444 411 E N 1.076 121.347 120.200 0.117 0.000 2.077 411 E HA -0.019 4.331 4.350 0.000 0.000 0.193 411 E C 2.233 178.829 176.600 -0.006 0.000 0.989 411 E CA 0.761 57.241 56.400 0.135 0.000 0.800 411 E CB -0.486 29.408 29.700 0.322 0.000 0.746 411 E HN 0.526 nan 8.360 nan 0.000 0.452 412 I N 1.542 122.158 120.570 0.075 0.000 2.264 412 I HA -0.270 3.900 4.170 0.000 0.000 0.248 412 I C 2.120 178.227 176.117 -0.016 0.000 1.111 412 I CA 0.808 62.145 61.300 0.062 0.000 1.382 412 I CB -0.341 37.809 38.000 0.250 0.000 1.060 412 I HN 0.069 nan 8.210 nan 0.000 0.418 413 N N 0.761 119.447 118.700 -0.023 0.000 2.084 413 N HA -0.145 4.595 4.740 0.000 0.000 0.190 413 N C 2.042 177.491 175.510 -0.102 0.000 1.030 413 N CA 1.886 54.897 53.050 -0.065 0.000 0.849 413 N CB -0.258 38.194 38.487 -0.059 0.000 1.012 413 N HN 0.395 nan 8.380 nan 0.000 0.423 414 V N -0.511 119.315 119.914 -0.147 0.000 2.515 414 V HA -0.008 4.112 4.120 0.000 0.000 0.250 414 V C 2.281 178.182 176.094 -0.322 0.000 1.058 414 V CA 1.683 63.851 62.300 -0.221 0.000 1.064 414 V CB -0.943 30.705 31.823 -0.290 0.000 0.675 414 V HN 0.176 nan 8.190 nan 0.000 0.461 415 A N 0.723 123.267 122.820 -0.460 0.000 1.845 415 A HA -0.105 4.215 4.320 0.000 0.000 0.215 415 A C 2.417 179.924 177.584 -0.129 0.000 1.195 415 A CA 2.541 54.274 52.037 -0.506 0.000 0.616 415 A CB -1.131 17.288 19.000 -0.969 0.000 0.832 415 A HN 0.497 nan 8.150 nan 0.000 0.443 416 V N -0.236 119.654 119.914 -0.040 0.000 2.252 416 V HA -0.283 3.837 4.120 0.000 0.000 0.249 416 V C 2.546 178.675 176.094 0.058 0.000 1.056 416 V CA 2.163 64.501 62.300 0.065 0.000 1.022 416 V CB -0.873 30.918 31.823 -0.054 0.000 0.641 416 V HN 0.496 nan 8.190 nan 0.000 0.445 417 L N -0.387 120.814 121.223 -0.037 0.000 2.042 417 L HA -0.197 4.143 4.340 0.000 0.000 0.210 417 L C 2.491 179.381 176.870 0.033 0.000 1.076 417 L CA 2.234 57.059 54.840 -0.025 0.000 0.749 417 L CB -1.379 40.658 42.059 -0.037 0.000 0.893 417 L HN 0.538 nan 8.230 nan 0.000 0.432 418 H N -1.374 117.641 119.070 -0.091 0.000 2.353 418 H HA -0.103 4.453 4.556 0.000 0.000 0.300 418 H C 2.070 177.379 175.328 -0.032 0.000 1.090 418 H CA 1.619 57.607 56.048 -0.100 0.000 1.327 418 H CB 0.495 30.128 29.762 -0.215 0.000 1.383 418 H HN 0.291 nan 8.280 nan 0.000 0.508 419 S N 0.276 115.929 115.700 -0.077 0.000 2.356 419 S HA -0.117 4.353 4.470 0.000 0.000 0.223 419 S C 1.941 176.500 174.600 -0.068 0.000 1.032 419 S CA 1.212 59.358 58.200 -0.090 0.000 1.005 419 S CB -0.505 62.732 63.200 0.062 0.000 0.867 419 S HN 0.301 nan 8.310 nan 0.000 0.449 420 F N 1.739 121.618 119.950 -0.119 0.000 2.216 420 F HA -0.093 4.434 4.527 0.000 0.000 0.300 420 F C 2.609 178.337 175.800 -0.120 0.000 1.085 420 F CA 0.949 58.892 58.000 -0.094 0.000 1.326 420 F CB -0.571 38.387 39.000 -0.070 0.000 1.027 420 F HN 0.156 nan 8.300 nan 0.000 0.497 421 Q N 0.328 120.142 119.800 0.022 0.000 2.020 421 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 421 Q C 2.300 178.222 176.000 -0.130 0.000 0.982 421 Q CA 1.813 57.578 55.803 -0.063 0.000 0.838 421 Q CB -0.144 28.537 28.738 -0.095 0.000 0.899 421 Q HN 0.220 nan 8.270 nan 0.000 0.423 422 K N -0.358 119.896 120.400 -0.242 0.000 2.002 422 K HA -0.181 4.139 4.320 0.000 0.000 0.209 422 K C 1.886 178.397 176.600 -0.148 0.000 1.048 422 K CA 1.491 57.643 56.287 -0.225 0.000 0.930 422 K CB 0.018 32.322 32.500 -0.325 0.000 0.714 422 K HN 0.088 nan 8.250 nan 0.000 0.438 423 Q N 0.780 120.485 119.800 -0.158 0.000 2.515 423 Q HA 0.017 4.357 4.340 0.000 0.000 0.214 423 Q C -0.393 175.535 176.000 -0.120 0.000 0.971 423 Q CA 0.294 56.011 55.803 -0.143 0.000 0.952 423 Q CB -0.116 28.503 28.738 -0.198 0.000 0.999 423 Q HN 0.231 nan 8.270 nan 0.000 0.524 424 N N -0.659 117.984 118.700 -0.096 0.000 2.740 424 N HA -0.165 4.575 4.740 0.000 0.000 0.248 424 N C -1.399 174.076 175.510 -0.059 0.000 1.062 424 N CA 0.569 53.577 53.050 -0.070 0.000 0.704 424 N CB -1.051 37.398 38.487 -0.064 0.000 0.968 424 N HN 0.029 nan 8.380 nan 0.000 0.547 425 V N 0.767 120.656 119.914 -0.042 0.000 2.513 425 V HA 0.276 4.396 4.120 0.000 0.000 0.299 425 V C 0.923 177.104 176.094 0.145 0.000 1.035 425 V CA -0.628 61.683 62.300 0.018 0.000 0.889 425 V CB 2.028 33.786 31.823 -0.108 0.000 0.988 425 V HN 0.127 nan 8.190 nan 0.000 0.440 426 T N 6.017 120.607 114.554 0.059 0.000 2.934 426 T HA 0.441 4.791 4.350 0.000 0.000 0.306 426 T C -0.256 174.459 174.700 0.025 0.000 1.042 426 T CA 0.864 62.907 62.100 -0.094 0.000 1.145 426 T CB 0.030 68.687 68.868 -0.352 0.000 0.982 426 T HN 0.568 nan 8.240 nan 0.000 0.544 427 I N 2.268 122.767 120.570 -0.118 0.000 2.842 427 I HA 0.521 4.691 4.170 0.000 0.000 0.296 427 I C -1.699 174.367 176.117 -0.084 0.000 1.538 427 I CA -0.949 60.291 61.300 -0.100 0.000 0.994 427 I CB 2.003 39.834 38.000 -0.283 0.000 1.372 427 I HN 0.625 nan 8.210 nan 0.000 0.478 428 M N 5.764 125.376 119.600 0.020 0.000 2.457 428 M HA 0.393 4.873 4.480 0.000 0.000 0.300 428 M C -1.502 174.828 176.300 0.051 0.000 1.141 428 M CA -0.644 54.697 55.300 0.068 0.000 0.901 428 M CB 1.719 34.448 32.600 0.216 0.000 1.687 428 M HN 0.593 nan 8.290 nan 0.000 0.449 429 D N 2.905 123.340 120.400 0.058 0.000 2.358 429 D HA 0.042 4.682 4.640 0.000 0.000 0.244 429 D C 0.624 176.988 176.300 0.107 0.000 1.163 429 D CA -0.132 53.930 54.000 0.102 0.000 0.945 429 D CB 0.506 41.368 40.800 0.103 0.000 1.152 429 D HN 0.833 nan 8.370 nan 0.000 0.451 430 H N -0.019 118.977 119.070 -0.124 0.000 2.491 430 H HA -0.101 4.455 4.556 0.000 0.000 0.290 430 H C 1.266 176.466 175.328 -0.213 0.000 1.050 430 H CA 1.074 57.001 56.048 -0.201 0.000 1.309 430 H CB -0.614 28.968 29.762 -0.300 0.000 1.392 430 H HN 0.509 nan 8.280 nan 0.000 0.554 431 H N 0.944 119.826 119.070 -0.314 0.000 2.307 431 H HA -0.014 4.542 4.556 0.000 0.000 0.303 431 H C 1.916 177.206 175.328 -0.064 0.000 1.073 431 H CA 1.873 57.790 56.048 -0.219 0.000 1.338 431 H CB -0.308 29.293 29.762 -0.267 0.000 1.389 431 H HN 0.357 nan 8.280 nan 0.000 0.503 432 T N 1.379 115.986 114.554 0.088 0.000 2.759 432 T HA -0.121 4.229 4.350 0.000 0.000 0.269 432 T C 2.292 177.050 174.700 0.096 0.000 1.042 432 T CA 1.165 63.314 62.100 0.082 0.000 1.140 432 T CB -0.384 68.527 68.868 0.072 0.000 0.864 432 T HN 0.428 nan 8.240 nan 0.000 0.455 433 A N 1.285 124.159 122.820 0.090 0.000 1.877 433 A HA -0.093 4.227 4.320 0.000 0.000 0.216 433 A C 2.642 180.297 177.584 0.118 0.000 1.186 433 A CA 1.940 54.042 52.037 0.108 0.000 0.620 433 A CB -0.968 18.080 19.000 0.081 0.000 0.822 433 A HN 0.429 nan 8.150 nan 0.000 0.443 434 S N -0.150 115.599 115.700 0.082 0.000 2.370 434 S HA -0.182 4.288 4.470 0.000 0.000 0.226 434 S C 1.834 176.535 174.600 0.168 0.000 1.033 434 S CA 1.612 59.880 58.200 0.112 0.000 1.011 434 S CB -0.363 62.874 63.200 0.062 0.000 0.852 434 S HN 0.708 nan 8.310 nan 0.000 0.457 435 E N 1.154 121.432 120.200 0.130 0.000 2.150 435 E HA -0.103 4.247 4.350 0.000 0.000 0.193 435 E C 2.375 179.052 176.600 0.128 0.000 0.985 435 E CA 1.343 57.814 56.400 0.120 0.000 0.814 435 E CB -0.235 29.519 29.700 0.089 0.000 0.752 435 E HN 0.649 nan 8.360 nan 0.000 0.466 436 S N 0.898 116.686 115.700 0.147 0.000 2.387 436 S HA -0.154 4.316 4.470 0.000 0.000 0.226 436 S C 1.914 176.626 174.600 0.186 0.000 1.026 436 S CA 0.476 58.766 58.200 0.149 0.000 0.972 436 S CB -0.508 62.784 63.200 0.153 0.000 0.814 436 S HN 0.274 nan 8.310 nan 0.000 0.477 437 F N 2.406 122.407 119.950 0.086 0.000 2.146 437 F HA 0.058 4.585 4.527 0.000 0.000 0.298 437 F C 2.347 178.231 175.800 0.140 0.000 1.096 437 F CA 1.243 59.310 58.000 0.112 0.000 1.275 437 F CB -0.367 38.674 39.000 0.069 0.000 1.008 437 F HN 0.067 nan 8.300 nan 0.000 0.480 438 M N 0.149 119.809 119.600 0.100 0.000 2.108 438 M HA -0.209 4.271 4.480 0.000 0.000 0.261 438 M C 2.234 178.496 176.300 -0.064 0.000 1.066 438 M CA 1.657 56.959 55.300 0.004 0.000 1.107 438 M CB -1.173 31.483 32.600 0.093 0.000 1.356 438 M HN 0.092 nan 8.290 nan 0.000 0.406 439 K N -0.204 120.195 120.400 -0.001 0.000 2.026 439 K HA -0.210 4.110 4.320 0.000 0.000 0.208 439 K C 1.948 178.524 176.600 -0.039 0.000 1.048 439 K CA 1.927 58.213 56.287 -0.002 0.000 0.929 439 K CB -0.713 31.812 32.500 0.041 0.000 0.713 439 K HN 0.378 nan 8.250 nan 0.000 0.439 440 H N -0.015 118.966 119.070 -0.148 0.000 2.265 440 H HA -0.125 4.432 4.556 0.000 0.000 0.295 440 H C 2.051 177.218 175.328 -0.267 0.000 1.084 440 H CA 2.720 58.652 56.048 -0.194 0.000 1.261 440 H CB -0.339 29.279 29.762 -0.240 0.000 1.360 440 H HN 0.256 nan 8.280 nan 0.000 0.487 441 M N -0.000 119.252 119.600 -0.578 0.000 2.108 441 M HA -0.302 4.178 4.480 0.000 0.000 0.257 441 M C 2.286 178.484 176.300 -0.169 0.000 1.071 441 M CA 2.224 57.241 55.300 -0.472 0.000 1.093 441 M CB -0.102 32.242 32.600 -0.428 0.000 1.345 441 M HN 0.519 nan 8.290 nan 0.000 0.403 442 Q N -0.171 119.543 119.800 -0.143 0.000 2.020 442 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 442 Q C 1.771 177.733 176.000 -0.063 0.000 0.982 442 Q CA 1.753 57.518 55.803 -0.062 0.000 0.838 442 Q CB -0.349 28.354 28.738 -0.058 0.000 0.899 442 Q HN 0.597 nan 8.270 nan 0.000 0.423 443 N N 0.723 119.350 118.700 -0.121 0.000 2.094 443 N HA -0.208 4.532 4.740 0.000 0.000 0.191 443 N C 1.698 177.107 175.510 -0.168 0.000 1.023 443 N CA 1.298 54.282 53.050 -0.110 0.000 0.857 443 N CB -0.256 38.180 38.487 -0.085 0.000 1.013 443 N HN 0.209 nan 8.380 nan 0.000 0.426 444 E N 0.251 120.251 120.200 -0.333 0.000 2.085 444 E HA -0.128 4.222 4.350 0.000 0.000 0.194 444 E C 1.709 178.137 176.600 -0.288 0.000 0.994 444 E CA 1.122 57.278 56.400 -0.407 0.000 0.801 444 E CB -0.296 29.015 29.700 -0.648 0.000 0.743 444 E HN 0.430 nan 8.360 nan 0.000 0.453 445 Y N 0.133 120.313 120.300 -0.201 0.000 2.242 445 Y HA -0.084 4.467 4.550 0.000 0.000 0.291 445 Y C 2.346 178.189 175.900 -0.095 0.000 1.137 445 Y CA 1.440 59.467 58.100 -0.123 0.000 1.181 445 Y CB 0.036 38.439 38.460 -0.096 0.000 0.989 445 Y HN -0.020 nan 8.280 nan 0.000 0.527 446 R N -0.603 119.919 120.500 0.037 0.000 2.062 446 R HA -0.101 4.239 4.340 0.000 0.000 0.229 446 R C 2.511 178.792 176.300 -0.032 0.000 1.128 446 R CA 1.037 57.141 56.100 0.006 0.000 0.960 446 R CB -0.646 29.652 30.300 -0.002 0.000 0.855 446 R HN 0.299 nan 8.270 nan 0.000 0.432 447 A N 1.958 124.738 122.820 -0.067 0.000 1.858 447 A HA -0.191 4.129 4.320 0.000 0.000 0.216 447 A C 1.719 179.245 177.584 -0.098 0.000 1.190 447 A CA 1.760 53.750 52.037 -0.078 0.000 0.617 447 A CB -0.196 18.743 19.000 -0.103 0.000 0.827 447 A HN 0.457 nan 8.150 nan 0.000 0.443 448 R N -2.697 117.712 120.500 -0.151 0.000 2.582 448 R HA 0.419 4.759 4.340 0.000 0.000 0.453 448 R C 0.579 176.773 176.300 -0.177 0.000 0.969 448 R CA 0.261 56.271 56.100 -0.150 0.000 1.113 448 R CB -0.844 29.354 30.300 -0.170 0.000 1.507 448 R HN 0.910 nan 8.270 nan 0.000 0.587 449 G N 0.073 108.774 108.800 -0.164 0.000 2.371 449 G HA2 0.030 3.990 3.960 0.000 0.000 0.299 449 G HA3 0.030 3.990 3.960 0.000 0.000 0.299 449 G C 0.306 174.973 174.900 -0.388 0.000 1.014 449 G CA 0.336 45.348 45.100 -0.147 0.000 1.097 449 G HN 1.056 nan 8.290 nan 0.000 0.512 450 G N -2.378 105.814 108.800 -1.013 0.000 2.337 450 G HA2 0.525 4.485 3.960 0.000 0.000 0.310 450 G HA3 0.525 4.485 3.960 0.000 0.000 0.310 450 G C -0.699 173.641 174.900 -0.933 0.000 1.534 450 G CA 0.192 44.500 45.100 -1.319 0.000 0.982 450 G HN 2.040 nan 8.290 nan 0.000 0.672 451 C N 2.979 121.911 119.300 -0.613 0.000 2.833 451 C HA 0.715 5.175 4.460 0.000 0.000 0.383 451 C C -2.470 172.409 174.990 -0.185 0.000 1.058 451 C CA -1.212 57.626 59.018 -0.301 0.000 1.259 451 C CB 1.190 28.790 27.740 -0.233 0.000 1.726 451 C HN 0.752 nan 8.230 nan 0.000 0.484 452 P HA 0.394 nan 4.420 nan 0.000 0.267 452 P C -0.618 176.575 177.300 -0.179 0.000 1.209 452 P CA 0.599 63.316 63.100 -0.638 0.000 0.763 452 P CB 1.060 32.295 31.700 -0.774 0.000 0.816 453 A N 2.640 125.416 122.820 -0.073 0.000 2.455 453 A HA 0.392 4.712 4.320 0.000 0.000 0.300 453 A C -0.918 176.708 177.584 0.070 0.000 1.040 453 A CA -0.551 51.533 52.037 0.080 0.000 0.697 453 A CB 1.297 20.466 19.000 0.280 0.000 1.265 453 A HN 0.440 nan 8.150 nan 0.000 0.407 454 D N 2.115 122.544 120.400 0.048 0.000 2.499 454 D HA 0.112 4.752 4.640 0.000 0.000 0.225 454 D C 0.914 177.331 176.300 0.195 0.000 1.124 454 D CA -0.532 53.531 54.000 0.106 0.000 0.938 454 D CB 0.111 40.926 40.800 0.026 0.000 1.014 454 D HN 0.617 nan 8.370 nan 0.000 0.517 455 W N 4.180 125.503 121.300 0.038 0.000 2.275 455 W HA -0.298 4.362 4.660 0.000 0.000 0.321 455 W C 1.697 178.242 176.519 0.042 0.000 1.269 455 W CA 1.514 58.871 57.345 0.021 0.000 1.274 455 W CB -0.149 29.306 29.460 -0.009 0.000 1.141 455 W HN 0.440 nan 8.180 nan 0.000 0.493 456 I N -1.155 119.703 120.570 0.480 0.000 2.335 456 I HA -0.308 3.862 4.170 0.000 0.000 0.251 456 I C 1.760 177.961 176.117 0.141 0.000 1.129 456 I CA 1.484 63.000 61.300 0.360 0.000 1.402 456 I CB -0.635 37.605 38.000 0.399 0.000 1.069 456 I HN 0.125 nan 8.210 nan 0.000 0.424 457 W N 0.030 121.285 121.300 -0.075 0.000 2.704 457 W HA 0.146 4.806 4.660 0.000 0.000 0.266 457 W C 2.207 178.589 176.519 -0.228 0.000 1.266 457 W CA 0.197 57.464 57.345 -0.131 0.000 1.377 457 W CB -0.256 29.145 29.460 -0.099 0.000 1.082 457 W HN -0.064 nan 8.180 nan 0.000 0.608 458 L N -0.275 120.884 121.223 -0.106 0.000 2.240 458 L HA -0.002 4.338 4.340 0.000 0.000 0.211 458 L C 0.596 177.246 176.870 -0.366 0.000 1.106 458 L CA 0.430 55.087 54.840 -0.305 0.000 0.793 458 L CB -0.931 40.871 42.059 -0.428 0.000 0.927 458 L HN -0.397 nan 8.230 nan 0.000 0.446 459 V N 1.565 121.180 119.914 -0.498 0.000 2.455 459 V HA 0.146 4.266 4.120 0.000 0.000 0.273 459 V C -1.834 174.069 176.094 -0.318 0.000 1.045 459 V CA -1.386 60.621 62.300 -0.489 0.000 0.976 459 V CB 0.604 31.929 31.823 -0.830 0.000 0.993 459 V HN 0.038 nan 8.190 nan 0.000 0.475 460 P HA 0.031 nan 4.420 nan 0.000 0.266 460 P C -1.812 175.363 177.300 -0.208 0.000 1.186 460 P CA -0.789 62.191 63.100 -0.200 0.000 0.767 460 P CB 0.042 31.672 31.700 -0.116 0.000 0.820 461 P HA -0.022 nan 4.420 nan 0.000 0.239 461 P C -0.056 177.141 177.300 -0.172 0.000 1.184 461 P CA 1.037 64.013 63.100 -0.205 0.000 0.760 461 P CB 0.424 31.987 31.700 -0.228 0.000 0.884 462 V N -1.327 118.478 119.914 -0.181 0.000 3.048 462 V HA 0.232 4.352 4.120 0.000 0.000 0.303 462 V C 0.085 176.143 176.094 -0.058 0.000 1.214 462 V CA -0.415 61.804 62.300 -0.135 0.000 0.984 462 V CB 1.848 33.556 31.823 -0.191 0.000 1.054 462 V HN -0.033 nan 8.190 nan 0.000 0.430 463 S N 2.723 118.410 115.700 -0.022 0.000 3.533 463 S HA -0.207 4.263 4.470 0.000 0.000 0.347 463 S C 1.479 176.043 174.600 -0.060 0.000 1.101 463 S CA 1.229 59.434 58.200 0.007 0.000 1.009 463 S CB -1.357 61.926 63.200 0.138 0.000 0.916 463 S HN 1.681 nan 8.310 nan 0.000 0.496 464 G N 1.544 110.275 108.800 -0.115 0.000 2.631 464 G HA2 -0.326 3.634 3.960 0.000 0.000 0.219 464 G HA3 -0.326 3.634 3.960 0.000 0.000 0.219 464 G C 1.419 176.124 174.900 -0.325 0.000 1.214 464 G CA 1.462 46.474 45.100 -0.148 0.000 0.785 464 G HN 0.718 nan 8.290 nan 0.000 0.596 465 S N 0.034 115.284 115.700 -0.750 0.000 2.402 465 S HA -0.086 4.384 4.470 0.000 0.000 0.233 465 S C 2.135 176.608 174.600 -0.212 0.000 1.030 465 S CA 0.963 58.552 58.200 -1.018 0.000 1.003 465 S CB -0.237 62.464 63.200 -0.833 0.000 0.813 465 S HN 0.254 nan 8.310 nan 0.000 0.477 466 I N 1.363 121.879 120.570 -0.089 0.000 3.444 466 I HA 0.076 4.246 4.170 0.000 0.000 0.287 466 I C 0.751 176.942 176.117 0.123 0.000 1.302 466 I CA 0.631 61.965 61.300 0.057 0.000 1.368 466 I CB -1.859 36.195 38.000 0.091 0.000 1.048 466 I HN 0.170 nan 8.210 nan 0.000 0.487 467 T N 2.053 116.661 114.554 0.090 0.000 2.859 467 T HA 0.289 4.639 4.350 0.000 0.000 0.281 467 T C -1.530 173.306 174.700 0.226 0.000 1.005 467 T CA -1.104 61.068 62.100 0.121 0.000 1.025 467 T CB 2.612 71.496 68.868 0.026 0.000 0.977 467 T HN -0.114 nan 8.240 nan 0.000 0.458 468 P HA -0.123 nan 4.420 nan 0.000 0.215 468 P C 1.788 179.254 177.300 0.277 0.000 1.157 468 P CA 0.841 64.101 63.100 0.266 0.000 0.868 468 P CB -0.169 31.640 31.700 0.181 0.000 0.788 469 V N -2.899 117.131 119.914 0.193 0.000 2.568 469 V HA -0.263 3.857 4.120 0.000 0.000 0.253 469 V C 2.099 178.265 176.094 0.121 0.000 1.072 469 V CA 1.618 64.010 62.300 0.153 0.000 1.084 469 V CB -2.055 29.795 31.823 0.045 0.000 0.676 469 V HN -0.036 nan 8.190 nan 0.000 0.469 470 F N 2.024 121.924 119.950 -0.083 0.000 2.161 470 F HA -0.152 4.375 4.527 0.000 0.000 0.300 470 F C 2.349 178.236 175.800 0.144 0.000 1.089 470 F CA 2.245 60.205 58.000 -0.066 0.000 1.282 470 F CB -0.352 38.481 39.000 -0.279 0.000 1.010 470 F HN 0.330 nan 8.300 nan 0.000 0.485 471 H N -0.686 118.653 119.070 0.447 0.000 2.524 471 H HA 0.129 4.685 4.556 0.000 0.000 0.280 471 H C 0.143 175.584 175.328 0.188 0.000 1.018 471 H CA 0.151 56.372 56.048 0.289 0.000 1.165 471 H CB -0.245 29.687 29.762 0.284 0.000 1.411 471 H HN 0.260 nan 8.280 nan 0.000 0.569 472 Q N 2.054 122.035 119.800 0.301 0.000 2.400 472 Q HA 0.151 4.491 4.340 0.000 0.000 0.255 472 Q C -0.614 175.518 176.000 0.219 0.000 1.008 472 Q CA -0.442 55.499 55.803 0.230 0.000 0.841 472 Q CB 0.563 29.439 28.738 0.230 0.000 1.220 472 Q HN 0.246 nan 8.270 nan 0.000 0.474 473 E N 4.335 124.595 120.200 0.100 0.000 2.414 473 E HA 0.242 4.592 4.350 0.000 0.000 0.263 473 E C -0.315 176.349 176.600 0.106 0.000 1.000 473 E CA 0.361 56.787 56.400 0.044 0.000 0.914 473 E CB 0.506 30.202 29.700 -0.007 0.000 0.948 473 E HN 0.645 nan 8.360 nan 0.000 0.444 474 M N 1.027 120.710 119.600 0.138 0.000 2.531 474 M HA 0.445 4.925 4.480 0.000 0.000 0.286 474 M C -1.534 174.868 176.300 0.171 0.000 1.232 474 M CA -1.224 54.191 55.300 0.193 0.000 0.877 474 M CB 1.234 34.002 32.600 0.280 0.000 1.726 474 M HN 0.129 nan 8.290 nan 0.000 0.463 475 L N 2.526 123.876 121.223 0.212 0.000 2.295 475 L HA 0.537 4.877 4.340 0.000 0.000 0.285 475 L C -0.572 176.395 176.870 0.163 0.000 1.035 475 L CA 0.045 55.025 54.840 0.233 0.000 0.806 475 L CB 1.443 43.717 42.059 0.358 0.000 1.214 475 L HN 0.778 nan 8.230 nan 0.000 0.426 476 N N 2.977 121.761 118.700 0.140 0.000 2.417 476 N HA 0.572 5.312 4.740 0.000 0.000 0.274 476 N C -1.554 174.015 175.510 0.097 0.000 0.987 476 N CA -0.287 52.767 53.050 0.007 0.000 0.912 476 N CB 0.701 39.209 38.487 0.035 0.000 1.177 476 N HN 0.395 nan 8.380 nan 0.000 0.490 477 Y N -0.164 120.131 120.300 -0.008 0.000 2.609 477 Y HA 0.590 5.140 4.550 0.000 0.000 0.336 477 Y C -1.278 174.553 175.900 -0.115 0.000 1.129 477 Y CA -1.380 56.685 58.100 -0.059 0.000 1.040 477 Y CB 0.689 39.118 38.460 -0.052 0.000 1.310 477 Y HN 0.012 nan 8.280 nan 0.000 0.460 478 V N 4.242 124.122 119.914 -0.057 0.000 2.334 478 V HA 0.310 4.430 4.120 0.000 0.000 0.267 478 V C 0.261 176.215 176.094 -0.234 0.000 1.040 478 V CA -0.392 61.654 62.300 -0.422 0.000 0.866 478 V CB 0.154 31.530 31.823 -0.745 0.000 1.019 478 V HN 0.708 nan 8.190 nan 0.000 0.468 479 L N 2.908 124.067 121.223 -0.107 0.000 2.891 479 L HA 0.694 5.034 4.340 0.000 0.000 0.216 479 L C 0.471 177.326 176.870 -0.024 0.000 1.209 479 L CA -0.331 54.511 54.840 0.002 0.000 0.957 479 L CB 1.137 43.238 42.059 0.069 0.000 1.876 479 L HN 0.621 nan 8.230 nan 0.000 0.532 480 S N -0.423 115.297 115.700 0.033 0.000 2.535 480 S HA 0.466 4.937 4.470 0.000 0.000 0.272 480 S C -2.756 171.884 174.600 0.068 0.000 1.149 480 S CA -1.076 57.154 58.200 0.050 0.000 0.888 480 S CB 1.891 65.103 63.200 0.019 0.000 1.110 480 S HN 0.290 nan 8.310 nan 0.000 0.463 481 P HA 0.310 nan 4.420 nan 0.000 0.269 481 P C -1.067 176.212 177.300 -0.035 0.000 1.217 481 P CA -0.076 62.995 63.100 -0.048 0.000 0.783 481 P CB 0.205 31.805 31.700 -0.166 0.000 0.898 482 F N 0.705 120.489 119.950 -0.276 0.000 2.645 482 F HA 0.435 4.962 4.527 0.000 0.000 0.310 482 F C -1.349 174.184 175.800 -0.445 0.000 1.102 482 F CA -0.936 56.819 58.000 -0.408 0.000 0.952 482 F CB 1.470 40.202 39.000 -0.446 0.000 1.326 482 F HN 0.126 nan 8.300 nan 0.000 0.456 483 Y N 3.990 123.785 120.300 -0.841 0.000 2.385 483 Y HA 0.449 4.999 4.550 0.000 0.000 0.341 483 Y C -0.969 174.595 175.900 -0.560 0.000 0.965 483 Y CA -0.778 57.044 58.100 -0.463 0.000 1.180 483 Y CB 0.412 38.608 38.460 -0.440 0.000 1.139 483 Y HN 0.373 nan 8.280 nan 0.000 0.502 484 Y N 1.297 121.647 120.300 0.082 0.000 2.534 484 Y HA 0.445 4.995 4.550 0.000 0.000 0.329 484 Y C -0.429 175.491 175.900 0.033 0.000 1.154 484 Y CA -1.176 56.968 58.100 0.074 0.000 1.192 484 Y CB 0.885 39.446 38.460 0.168 0.000 1.275 484 Y HN 0.393 nan 8.280 nan 0.000 0.491 485 Y N 0.687 121.140 120.300 0.255 0.000 2.326 485 Y HA 0.392 4.942 4.550 0.000 0.000 0.324 485 Y C 0.080 176.046 175.900 0.109 0.000 1.291 485 Y CA -1.186 56.984 58.100 0.117 0.000 1.348 485 Y CB 0.869 39.368 38.460 0.065 0.000 1.294 485 Y HN 0.456 nan 8.280 nan 0.000 0.525 486 Q N 0.109 120.029 119.800 0.201 0.000 2.544 486 Q HA 0.612 4.952 4.340 0.000 0.000 0.291 486 Q C -1.410 174.565 176.000 -0.041 0.000 1.068 486 Q CA -1.030 54.813 55.803 0.068 0.000 0.785 486 Q CB 2.133 30.890 28.738 0.033 0.000 1.481 486 Q HN 0.580 nan 8.270 nan 0.000 0.430 487 I N 1.376 121.890 120.570 -0.095 0.000 2.634 487 I HA 0.001 4.171 4.170 0.000 0.000 0.284 487 I C 0.137 176.039 176.117 -0.358 0.000 1.124 487 I CA -0.058 61.130 61.300 -0.186 0.000 1.417 487 I CB 0.544 38.449 38.000 -0.158 0.000 1.396 487 I HN 0.609 nan 8.210 nan 0.000 0.571 488 E N 8.362 128.233 120.200 -0.547 0.000 2.493 488 E HA -0.056 4.294 4.350 0.000 0.000 0.255 488 E C -1.353 174.595 176.600 -1.087 0.000 0.999 488 E CA -0.848 54.911 56.400 -1.069 0.000 0.934 488 E CB 0.333 29.049 29.700 -1.640 0.000 0.940 488 E HN 0.395 nan 8.360 nan 0.000 0.473 489 P HA -0.221 nan 4.420 nan 0.000 0.216 489 P C 0.931 177.728 177.300 -0.837 0.000 1.154 489 P CA 1.610 64.184 63.100 -0.876 0.000 0.865 489 P CB -0.199 30.820 31.700 -1.136 0.000 0.789 490 W N 0.999 121.708 121.300 -0.984 0.000 2.538 490 W HA 0.063 4.723 4.660 0.000 0.000 0.254 490 W C 1.641 178.119 176.519 -0.068 0.000 1.249 490 W CA 0.590 57.644 57.345 -0.485 0.000 1.253 490 W CB -1.423 27.884 29.460 -0.255 0.000 1.130 490 W HN -0.064 nan 8.180 nan 0.000 0.618 491 K N 0.284 120.475 120.400 -0.347 0.000 2.262 491 K HA 0.040 4.360 4.320 0.000 0.000 0.200 491 K C 0.589 177.161 176.600 -0.047 0.000 1.049 491 K CA 1.355 57.565 56.287 -0.129 0.000 0.979 491 K CB 0.003 32.349 32.500 -0.257 0.000 0.773 491 K HN 0.153 nan 8.250 nan 0.000 0.474 492 T N -1.079 113.418 114.554 -0.095 0.000 3.226 492 T HA 0.279 4.629 4.350 0.000 0.000 0.378 492 T C -1.172 173.549 174.700 0.035 0.000 1.380 492 T CA -0.817 61.265 62.100 -0.029 0.000 1.396 492 T CB 0.199 69.027 68.868 -0.066 0.000 1.044 492 T HN 0.182 nan 8.240 nan 0.000 0.586 493 H N 1.981 121.035 119.070 -0.028 0.000 3.099 493 H HA 0.518 5.074 4.556 0.000 0.000 0.342 493 H C -1.581 173.731 175.328 -0.027 0.000 1.054 493 H CA -0.816 55.196 56.048 -0.061 0.000 1.328 493 H CB 0.966 30.676 29.762 -0.087 0.000 1.876 493 H HN 0.590 nan 8.280 nan 0.000 0.495 494 I N 4.745 124.929 120.570 -0.644 0.000 2.321 494 I HA 0.237 4.407 4.170 0.000 0.000 0.291 494 I C -0.259 175.492 176.117 -0.610 0.000 0.998 494 I CA -0.644 60.425 61.300 -0.384 0.000 1.227 494 I CB 0.540 38.438 38.000 -0.170 0.000 1.368 494 I HN 0.405 nan 8.210 nan 0.000 0.466 495 W N 0.000 121.117 121.300 -0.306 0.000 2.388 495 W HA 0.000 4.660 4.660 0.000 0.000 0.303 495 W CA 0.000 57.280 57.345 -0.108 0.000 1.226 495 W CB 0.000 29.493 29.460 0.054 0.000 1.126 495 W HN 0.000 nan 8.180 nan 0.000 0.535