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 1iyl_1_A DATA FIRST_RESID 68 DATA SEQUENCE TPEDVPNDPL PLISDFEWST LDIDDNLQLD ELYKLLYDNY VEDIDATFRF DATA SEQUENCE KYSHEFFQWA LKPPGWRKDW HVGVRVKSTG KLVAFIAATP VTFKLNKSNK DATA SEQUENCE VIDSVEINFL CIHKKLRNKR LAPVLIKEIT RRVNKQNIWQ ALYTGGSILP DATA SEQUENCE TPLTTCRYQH RPINWSKLHD VGFSHLPPNQ TKSSMVASYT LPNNPKLKGL DATA SEQUENCE RPMTGKDVST VLSLLYKYQE RFDIVQLFTE EEFKHWMLGH DENSDSNVVK DATA SEQUENCE SYVVEDENGI ITDYFSYYLL PFTVLDNAQH DELGIAYLFY YASDSFEKPN DATA SEQUENCE YKKRLNELIT DALITSKKFG VDVFNCLTCQ DNTYFLKDCK FGSGDGFLNY DATA SEQUENCE YLFNYRTFPM DGGIDKKTKE VVEDQTSGIG VVLL 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 68 T HA 0.000 nan 4.350 nan 0.000 0.228 68 T C 0.000 174.711 174.700 0.019 0.000 1.109 68 T CA 0.000 62.112 62.100 0.021 0.000 1.349 68 T CB 0.000 68.883 68.868 0.025 0.000 0.612 69 P HA 0.553 nan 4.420 nan 0.000 0.271 69 P C -0.562 176.747 177.300 0.016 0.000 1.216 69 P CA -0.402 62.709 63.100 0.018 0.000 0.776 69 P CB 0.581 32.291 31.700 0.017 0.000 0.881 70 E N 0.328 120.538 120.200 0.017 0.000 2.378 70 E HA 0.152 4.502 4.350 0.001 0.000 0.265 70 E C -0.119 176.489 176.600 0.014 0.000 0.932 70 E CA -0.693 55.716 56.400 0.015 0.000 0.795 70 E CB 1.413 31.123 29.700 0.016 0.000 1.296 70 E HN 0.320 nan 8.360 nan 0.000 0.438 71 D N -0.180 120.227 120.400 0.012 0.000 2.137 71 D HA 0.012 4.652 4.640 0.001 0.000 0.202 71 D C -0.184 176.124 176.300 0.012 0.000 0.970 71 D CA 0.941 54.948 54.000 0.012 0.000 0.837 71 D CB 0.564 41.370 40.800 0.010 0.000 0.981 71 D HN 0.072 nan 8.370 nan 0.000 0.475 72 V N 2.424 122.346 119.914 0.013 0.000 2.623 72 V HA 0.284 4.404 4.120 0.001 0.000 0.304 72 V C -2.338 173.765 176.094 0.015 0.000 1.054 72 V CA -1.590 60.718 62.300 0.013 0.000 0.882 72 V CB 2.014 33.844 31.823 0.012 0.000 1.002 72 V HN -0.018 nan 8.190 nan 0.000 0.424 73 P HA 0.022 nan 4.420 nan 0.000 0.265 73 P C 0.135 177.446 177.300 0.017 0.000 1.187 73 P CA 0.451 63.562 63.100 0.019 0.000 0.766 73 P CB 1.159 32.871 31.700 0.020 0.000 0.820 74 N N 1.750 120.461 118.700 0.018 0.000 2.251 74 N HA -0.096 4.644 4.740 0.001 0.000 0.181 74 N C 0.271 175.791 175.510 0.017 0.000 1.019 74 N CA 0.612 53.672 53.050 0.016 0.000 0.862 74 N CB -0.055 38.441 38.487 0.016 0.000 0.992 74 N HN 0.495 nan 8.380 nan 0.000 0.429 75 D N 0.052 120.464 120.400 0.019 0.000 2.329 75 D HA 0.197 4.838 4.640 0.001 0.000 0.246 75 D C -2.136 174.175 176.300 0.019 0.000 1.111 75 D CA -1.364 52.648 54.000 0.020 0.000 0.941 75 D CB 0.096 40.910 40.800 0.023 0.000 1.169 75 D HN 0.047 nan 8.370 nan 0.000 0.441 76 P HA 0.114 nan 4.420 nan 0.000 0.269 76 P C -0.395 176.916 177.300 0.019 0.000 1.217 76 P CA -0.360 62.749 63.100 0.016 0.000 0.783 76 P CB 0.333 32.041 31.700 0.014 0.000 0.898 77 L N 0.455 121.688 121.223 0.018 0.000 2.375 77 L HA 0.739 5.079 4.340 0.001 0.000 0.268 77 L C -2.235 174.647 176.870 0.019 0.000 1.058 77 L CA -2.173 52.679 54.840 0.021 0.000 0.803 77 L CB -1.615 40.456 42.059 0.020 0.000 1.212 77 L HN 0.205 nan 8.230 nan 0.000 0.451 78 P HA 0.243 nan 4.420 nan 0.000 0.267 78 P C -0.888 176.417 177.300 0.010 0.000 1.201 78 P CA 0.111 63.224 63.100 0.021 0.000 0.775 78 P CB 0.371 32.090 31.700 0.032 0.000 0.854 79 L N 2.031 123.254 121.223 0.001 0.000 2.334 79 L HA 0.474 4.814 4.340 0.001 0.000 0.270 79 L C 0.775 177.631 176.870 -0.024 0.000 1.018 79 L CA -1.447 53.386 54.840 -0.011 0.000 0.811 79 L CB 1.055 43.105 42.059 -0.015 0.000 1.271 79 L HN 0.402 nan 8.230 nan 0.000 0.443 80 I N -1.099 119.451 120.570 -0.033 0.000 3.003 80 I HA 0.121 4.292 4.170 0.001 0.000 0.294 80 I C 0.008 176.074 176.117 -0.084 0.000 1.237 80 I CA 0.402 61.672 61.300 -0.050 0.000 1.417 80 I CB 0.458 38.427 38.000 -0.051 0.000 1.340 80 I HN 0.421 nan 8.210 nan 0.000 0.594 81 S N 2.261 117.892 115.700 -0.114 0.000 2.634 81 S HA 0.335 4.805 4.470 0.001 0.000 0.296 81 S C -0.213 174.218 174.600 -0.283 0.000 1.104 81 S CA -0.513 57.568 58.200 -0.199 0.000 0.920 81 S CB 1.852 64.953 63.200 -0.166 0.000 1.111 81 S HN 0.739 nan 8.310 nan 0.000 0.493 82 D N 0.257 120.333 120.400 -0.541 0.000 2.349 82 D HA 0.280 4.920 4.640 0.001 0.000 0.214 82 D C -0.530 175.449 176.300 -0.535 0.000 1.063 82 D CA 0.547 54.207 54.000 -0.567 0.000 0.847 82 D CB 0.131 40.521 40.800 -0.683 0.000 0.933 82 D HN 0.343 nan 8.370 nan 0.000 0.513 83 F N 0.894 120.768 119.950 -0.126 0.000 2.507 83 F HA 0.412 4.939 4.527 0.001 0.000 0.327 83 F C 0.549 176.221 175.800 -0.212 0.000 1.068 83 F CA -1.292 56.606 58.000 -0.169 0.000 0.965 83 F CB 1.675 40.539 39.000 -0.228 0.000 1.192 83 F HN -0.288 nan 8.300 nan 0.000 0.476 84 E N 0.921 121.126 120.200 0.009 0.000 2.314 84 E HA 0.288 4.639 4.350 0.001 0.000 0.272 84 E C -2.024 174.548 176.600 -0.047 0.000 0.884 84 E CA -1.012 55.351 56.400 -0.062 0.000 0.753 84 E CB 1.461 31.173 29.700 0.021 0.000 1.213 84 E HN 0.610 nan 8.360 nan 0.000 0.432 85 W N 1.947 123.288 121.300 0.068 0.000 2.264 85 W HA 0.199 4.860 4.660 0.001 0.000 0.331 85 W C 0.533 177.082 176.519 0.050 0.000 1.364 85 W CA -0.044 57.331 57.345 0.050 0.000 1.253 85 W CB 1.078 30.559 29.460 0.036 0.000 1.215 85 W HN 0.428 nan 8.180 nan 0.000 0.561 86 S N 2.965 118.862 115.700 0.328 0.000 2.779 86 S HA 0.196 4.666 4.470 0.001 0.000 0.293 86 S C -0.465 174.255 174.600 0.200 0.000 1.150 86 S CA -0.745 57.581 58.200 0.210 0.000 1.057 86 S CB 0.834 64.124 63.200 0.150 0.000 1.021 86 S HN 0.380 nan 8.310 nan 0.000 0.485 87 T N 5.357 120.008 114.554 0.161 0.000 2.853 87 T HA 0.350 4.700 4.350 0.001 0.000 0.298 87 T C 0.061 174.856 174.700 0.159 0.000 0.978 87 T CA -0.132 62.060 62.100 0.152 0.000 1.152 87 T CB -0.218 68.710 68.868 0.100 0.000 0.914 87 T HN 0.600 nan 8.240 nan 0.000 0.539 88 L N 4.560 125.912 121.223 0.216 0.000 2.418 88 L HA 0.486 4.827 4.340 0.001 0.000 0.265 88 L C 0.098 177.075 176.870 0.178 0.000 1.143 88 L CA 0.101 55.044 54.840 0.171 0.000 0.809 88 L CB 1.446 43.606 42.059 0.168 0.000 1.124 88 L HN 0.772 nan 8.230 nan 0.000 0.456 89 D N 2.368 122.828 120.400 0.101 0.000 2.432 89 D HA 0.208 4.849 4.640 0.001 0.000 0.265 89 D C 0.999 177.329 176.300 0.050 0.000 1.160 89 D CA -0.265 53.802 54.000 0.112 0.000 0.911 89 D CB 0.302 41.146 40.800 0.073 0.000 1.052 89 D HN 0.462 nan 8.370 nan 0.000 0.508 90 I N -0.802 119.802 120.570 0.055 0.000 3.369 90 I HA 0.070 4.241 4.170 0.001 0.000 0.288 90 I C 0.522 176.609 176.117 -0.049 0.000 1.321 90 I CA 0.413 61.653 61.300 -0.101 0.000 1.358 90 I CB 0.073 37.940 38.000 -0.222 0.000 1.038 90 I HN 0.123 nan 8.210 nan 0.000 0.516 91 D N 1.215 121.643 120.400 0.046 0.000 2.240 91 D HA -0.061 4.580 4.640 0.001 0.000 0.206 91 D C 0.762 177.079 176.300 0.028 0.000 0.963 91 D CA 0.852 54.886 54.000 0.056 0.000 0.863 91 D CB 0.014 40.882 40.800 0.114 0.000 0.973 91 D HN 0.423 nan 8.370 nan 0.000 0.501 92 D N 0.802 121.214 120.400 0.020 0.000 2.352 92 D HA -0.046 4.595 4.640 0.001 0.000 0.245 92 D C 0.946 177.243 176.300 -0.004 0.000 1.224 92 D CA -0.135 53.873 54.000 0.013 0.000 0.879 92 D CB 0.712 41.520 40.800 0.014 0.000 1.057 92 D HN -0.202 nan 8.370 nan 0.000 0.491 93 N N 3.743 122.454 118.700 0.018 0.000 2.192 93 N HA -0.180 4.561 4.740 0.001 0.000 0.188 93 N C 1.810 177.342 175.510 0.038 0.000 1.013 93 N CA 0.958 54.036 53.050 0.047 0.000 0.863 93 N CB -0.057 38.480 38.487 0.084 0.000 0.990 93 N HN 0.548 nan 8.380 nan 0.000 0.430 94 L N -0.107 121.127 121.223 0.019 0.000 2.083 94 L HA -0.186 4.154 4.340 0.001 0.000 0.209 94 L C 2.245 179.108 176.870 -0.011 0.000 1.083 94 L CA 1.211 56.059 54.840 0.013 0.000 0.752 94 L CB -0.236 41.830 42.059 0.012 0.000 0.899 94 L HN 0.361 nan 8.230 nan 0.000 0.433 95 Q N -0.999 118.778 119.800 -0.037 0.000 2.123 95 Q HA -0.173 4.168 4.340 0.001 0.000 0.196 95 Q C 2.134 178.037 176.000 -0.162 0.000 0.958 95 Q CA 0.728 56.486 55.803 -0.076 0.000 0.841 95 Q CB -0.159 28.541 28.738 -0.062 0.000 0.915 95 Q HN 0.271 nan 8.270 nan 0.000 0.455 96 L N 1.679 122.780 121.223 -0.203 0.000 2.189 96 L HA -0.221 4.120 4.340 0.001 0.000 0.214 96 L C 1.377 178.071 176.870 -0.292 0.000 1.097 96 L CA 1.854 56.466 54.840 -0.380 0.000 0.764 96 L CB -0.463 41.344 42.059 -0.420 0.000 0.900 96 L HN 0.124 nan 8.230 nan 0.000 0.436 97 D N -0.734 119.613 120.400 -0.088 0.000 2.144 97 D HA -0.145 4.496 4.640 0.001 0.000 0.200 97 D C 2.069 178.403 176.300 0.056 0.000 0.978 97 D CA 1.080 55.111 54.000 0.052 0.000 0.833 97 D CB 0.150 40.998 40.800 0.079 0.000 0.961 97 D HN 0.533 nan 8.370 nan 0.000 0.470 98 E N -0.081 120.102 120.200 -0.028 0.000 2.047 98 E HA -0.156 4.194 4.350 0.001 0.000 0.191 98 E C 2.064 178.604 176.600 -0.100 0.000 0.987 98 E CA 0.354 56.736 56.400 -0.029 0.000 0.799 98 E CB -0.137 29.535 29.700 -0.047 0.000 0.752 98 E HN 0.170 nan 8.360 nan 0.000 0.449 99 L N 0.951 122.011 121.223 -0.272 0.000 2.043 99 L HA -0.235 4.105 4.340 0.001 0.000 0.212 99 L C 2.297 178.969 176.870 -0.331 0.000 1.075 99 L CA 1.752 56.287 54.840 -0.508 0.000 0.752 99 L CB -0.828 40.658 42.059 -0.954 0.000 0.891 99 L HN 0.134 nan 8.230 nan 0.000 0.432 100 Y N 0.468 120.617 120.300 -0.251 0.000 2.097 100 Y HA -0.332 4.219 4.550 0.001 0.000 0.282 100 Y C 2.720 178.691 175.900 0.118 0.000 1.152 100 Y CA 2.534 60.656 58.100 0.037 0.000 1.136 100 Y CB -0.294 38.239 38.460 0.122 0.000 0.975 100 Y HN 0.222 nan 8.280 nan 0.000 0.498 101 K N 0.275 120.752 120.400 0.127 0.000 2.097 101 K HA -0.180 4.140 4.320 0.001 0.000 0.206 101 K C 2.007 178.639 176.600 0.054 0.000 1.049 101 K CA 1.543 57.893 56.287 0.105 0.000 0.933 101 K CB -0.797 31.793 32.500 0.150 0.000 0.717 101 K HN 0.433 nan 8.250 nan 0.000 0.442 102 L N 0.035 121.260 121.223 0.004 0.000 2.017 102 L HA -0.096 4.245 4.340 0.001 0.000 0.208 102 L C 1.716 178.604 176.870 0.029 0.000 1.073 102 L CA 1.641 56.484 54.840 0.005 0.000 0.745 102 L CB -0.563 41.476 42.059 -0.034 0.000 0.894 102 L HN 0.162 nan 8.230 nan 0.000 0.432 103 L N -1.543 119.676 121.223 -0.007 0.000 2.072 103 L HA -0.155 4.185 4.340 0.001 0.000 0.205 103 L C 2.379 179.418 176.870 0.281 0.000 1.079 103 L CA 1.634 56.532 54.840 0.097 0.000 0.752 103 L CB -1.361 40.556 42.059 -0.236 0.000 0.906 103 L HN 0.369 nan 8.230 nan 0.000 0.436 104 Y N 0.467 120.780 120.300 0.021 0.000 2.274 104 Y HA -0.231 4.320 4.550 0.001 0.000 0.290 104 Y C 2.115 178.043 175.900 0.045 0.000 1.145 104 Y CA 1.659 59.759 58.100 -0.000 0.000 1.203 104 Y CB -0.006 38.263 38.460 -0.319 0.000 0.984 104 Y HN 0.276 nan 8.280 nan 0.000 0.533 105 D N -1.156 119.284 120.400 0.068 0.000 2.301 105 D HA -0.020 4.621 4.640 0.001 0.000 0.206 105 D C 0.469 176.730 176.300 -0.065 0.000 0.979 105 D CA 0.931 54.918 54.000 -0.021 0.000 0.874 105 D CB -0.120 40.683 40.800 0.005 0.000 0.968 105 D HN 0.507 nan 8.370 nan 0.000 0.510 106 N N -1.107 117.586 118.700 -0.011 0.000 2.241 106 N HA 0.059 4.800 4.740 0.001 0.000 0.238 106 N C -0.625 174.955 175.510 0.117 0.000 1.244 106 N CA -0.321 52.716 53.050 -0.021 0.000 0.880 106 N CB 0.669 39.073 38.487 -0.138 0.000 1.179 106 N HN 0.033 nan 8.380 nan 0.000 0.513 107 Y N 1.141 121.500 120.300 0.099 0.000 2.376 107 Y HA 0.415 4.965 4.550 0.001 0.000 0.325 107 Y C 0.973 177.015 175.900 0.237 0.000 1.199 107 Y CA -1.033 57.190 58.100 0.204 0.000 1.206 107 Y CB 0.767 39.433 38.460 0.342 0.000 1.229 107 Y HN -0.236 nan 8.280 nan 0.000 0.480 108 V N 3.449 123.276 119.914 -0.145 0.000 4.170 108 V HA -0.010 4.111 4.120 0.001 0.000 0.295 108 V C 0.207 176.498 176.094 0.327 0.000 1.025 108 V CA 0.906 63.235 62.300 0.048 0.000 1.092 108 V CB -0.061 31.729 31.823 -0.056 0.000 1.173 108 V HN 0.990 nan 8.190 nan 0.000 0.466 109 E N -0.522 119.818 120.200 0.234 0.000 0.819 109 E HA 0.011 4.362 4.350 0.001 0.000 0.157 109 E C -1.250 175.388 176.600 0.065 0.000 2.389 109 E CA -0.435 56.018 56.400 0.089 0.000 1.401 109 E CB -0.057 29.626 29.700 -0.027 0.000 0.853 109 E HN 0.670 nan 8.360 nan 0.000 0.839 110 D N 1.229 121.595 120.400 -0.057 0.000 2.348 110 D HA 0.133 4.773 4.640 0.001 0.000 0.253 110 D C 1.325 177.658 176.300 0.055 0.000 1.161 110 D CA -0.165 53.833 54.000 -0.004 0.000 0.876 110 D CB 0.689 41.479 40.800 -0.016 0.000 1.160 110 D HN 0.515 nan 8.370 nan 0.000 0.459 111 I N 2.743 123.350 120.570 0.063 0.000 2.181 111 I HA -0.386 3.785 4.170 0.001 0.000 0.247 111 I C 1.470 177.606 176.117 0.031 0.000 1.081 111 I CA 1.440 62.767 61.300 0.045 0.000 1.340 111 I CB -0.232 37.792 38.000 0.041 0.000 1.036 111 I HN 0.464 nan 8.210 nan 0.000 0.417 112 D N 1.104 121.527 120.400 0.039 0.000 2.158 112 D HA -0.066 4.575 4.640 0.001 0.000 0.197 112 D C 0.889 177.194 176.300 0.009 0.000 0.995 112 D CA 1.408 55.424 54.000 0.026 0.000 0.846 112 D CB -0.267 40.562 40.800 0.047 0.000 0.941 112 D HN 0.489 nan 8.370 nan 0.000 0.456 113 A N -1.095 121.735 122.820 0.018 0.000 2.203 113 A HA 0.123 4.443 4.320 0.001 0.000 0.335 113 A C 0.737 178.269 177.584 -0.085 0.000 1.146 113 A CA 0.762 52.785 52.037 -0.023 0.000 0.628 113 A CB -1.872 17.112 19.000 -0.026 0.000 1.787 113 A HN 0.629 nan 8.150 nan 0.000 0.321 114 T N -2.444 112.006 114.554 -0.173 0.000 5.193 114 T HA 0.311 4.662 4.350 0.001 0.000 0.312 114 T C -0.150 174.132 174.700 -0.696 0.000 0.999 114 T CA 0.630 62.498 62.100 -0.387 0.000 0.458 114 T CB -1.308 67.281 68.868 -0.465 0.000 0.662 114 T HN 1.576 nan 8.240 nan 0.000 0.419 115 F N 1.429 121.187 119.950 -0.321 0.000 2.577 115 F HA 0.872 5.399 4.527 0.001 0.000 0.318 115 F C -0.027 175.559 175.800 -0.357 0.000 1.065 115 F CA -1.042 56.662 58.000 -0.493 0.000 0.929 115 F CB 1.662 40.006 39.000 -1.093 0.000 1.237 115 F HN -0.186 nan 8.300 nan 0.000 0.468 116 R N 1.907 122.407 120.500 0.000 0.000 2.548 116 R HA 0.336 4.676 4.340 0.001 0.000 0.280 116 R C -1.458 174.919 176.300 0.128 0.000 1.061 116 R CA -0.942 55.129 56.100 -0.048 0.000 0.915 116 R CB 1.596 31.692 30.300 -0.341 0.000 1.210 116 R HN 0.518 nan 8.270 nan 0.000 0.442 117 F N 1.635 121.645 119.950 0.100 0.000 2.563 117 F HA 0.079 4.606 4.527 0.001 0.000 0.363 117 F C 1.611 177.176 175.800 -0.391 0.000 1.123 117 F CA 0.469 58.251 58.000 -0.363 0.000 1.307 117 F CB 0.746 39.225 39.000 -0.868 0.000 1.115 117 F HN 0.161 nan 8.300 nan 0.000 0.592 118 K N 5.064 125.343 120.400 -0.202 0.000 2.403 118 K HA 0.200 4.520 4.320 0.001 0.000 0.235 118 K C -0.985 175.521 176.600 -0.157 0.000 1.142 118 K CA -0.319 55.943 56.287 -0.042 0.000 1.114 118 K CB -0.153 32.362 32.500 0.025 0.000 1.777 118 K HN 0.510 nan 8.250 nan 0.000 0.424 119 Y N 0.568 120.913 120.300 0.075 0.000 2.652 119 Y HA -0.103 4.447 4.550 0.000 0.000 0.344 119 Y C 1.111 177.046 175.900 0.059 0.000 1.254 119 Y CA 0.410 58.437 58.100 -0.121 0.000 1.480 119 Y CB 0.644 39.066 38.460 -0.064 0.000 1.345 119 Y HN 0.432 nan 8.280 nan 0.000 0.617 120 S N -0.472 115.270 115.700 0.069 0.000 2.549 120 S HA 0.300 4.771 4.470 0.001 0.000 0.280 120 S C -0.155 174.584 174.600 0.233 0.000 1.109 120 S CA -0.950 57.343 58.200 0.153 0.000 0.905 120 S CB 1.139 64.395 63.200 0.092 0.000 1.081 120 S HN 0.710 nan 8.310 nan 0.000 0.477 121 H N 1.450 120.591 119.070 0.117 0.000 2.426 121 H HA 0.003 4.559 4.556 0.001 0.000 0.298 121 H C 1.381 176.798 175.328 0.149 0.000 1.107 121 H CA 2.255 58.406 56.048 0.172 0.000 1.298 121 H CB 0.036 29.835 29.762 0.062 0.000 1.377 121 H HN 0.739 nan 8.280 nan 0.000 0.519 122 E N -0.985 119.347 120.200 0.219 0.000 2.358 122 E HA -0.037 4.314 4.350 0.001 0.000 0.195 122 E C 1.484 178.180 176.600 0.159 0.000 1.010 122 E CA 0.237 56.724 56.400 0.144 0.000 0.856 122 E CB -0.176 29.578 29.700 0.089 0.000 0.795 122 E HN 0.459 nan 8.360 nan 0.000 0.504 123 F N -0.920 119.032 119.950 0.002 0.000 2.335 123 F HA 0.065 4.592 4.527 0.000 0.000 0.296 123 F C 1.405 177.235 175.800 0.049 0.000 1.091 123 F CA 0.819 58.820 58.000 0.000 0.000 1.399 123 F CB 0.046 38.975 39.000 -0.118 0.000 1.067 123 F HN -0.021 nan 8.300 nan 0.000 0.520 124 F N 0.571 120.655 119.950 0.223 0.000 2.146 124 F HA -0.206 4.321 4.527 0.001 0.000 0.298 124 F C 2.517 178.239 175.800 -0.130 0.000 1.096 124 F CA 0.971 58.965 58.000 -0.011 0.000 1.275 124 F CB -0.482 38.428 39.000 -0.151 0.000 1.008 124 F HN -0.084 nan 8.300 nan 0.000 0.480 125 Q N -0.813 119.034 119.800 0.079 0.000 2.181 125 Q HA -0.270 4.070 4.340 0.001 0.000 0.205 125 Q C 1.946 177.920 176.000 -0.043 0.000 0.980 125 Q CA 1.833 57.590 55.803 -0.077 0.000 0.862 125 Q CB -0.714 27.972 28.738 -0.087 0.000 0.905 125 Q HN 0.618 nan 8.270 nan 0.000 0.429 126 W N 1.139 122.309 121.300 -0.217 0.000 2.444 126 W HA -0.016 4.645 4.660 0.001 0.000 0.308 126 W C 2.380 178.703 176.519 -0.328 0.000 1.183 126 W CA 1.795 58.945 57.345 -0.325 0.000 1.340 126 W CB -0.523 28.697 29.460 -0.399 0.000 1.138 126 W HN 0.068 nan 8.180 nan 0.000 0.510 127 A N 0.239 122.871 122.820 -0.314 0.000 1.877 127 A HA -0.108 4.213 4.320 0.001 0.000 0.216 127 A C 2.011 179.568 177.584 -0.044 0.000 1.186 127 A CA 1.825 53.668 52.037 -0.323 0.000 0.620 127 A CB -0.968 17.906 19.000 -0.209 0.000 0.822 127 A HN 0.361 nan 8.150 nan 0.000 0.443 128 L N -1.854 119.349 121.223 -0.033 0.000 2.607 128 L HA 0.157 4.497 4.340 0.001 0.000 0.228 128 L C 0.651 177.371 176.870 -0.251 0.000 1.123 128 L CA 0.358 55.196 54.840 -0.004 0.000 0.890 128 L CB 0.129 42.147 42.059 -0.067 0.000 1.103 128 L HN 0.194 nan 8.230 nan 0.000 0.468 129 K N 0.813 120.912 120.400 -0.502 0.000 3.167 129 K HA 0.234 4.555 4.320 0.001 0.000 0.208 129 K C -2.350 173.800 176.600 -0.749 0.000 1.159 129 K CA -1.492 54.152 56.287 -1.073 0.000 1.018 129 K CB 0.725 32.474 32.500 -1.252 0.000 0.927 129 K HN -0.014 nan 8.250 nan 0.000 0.476 130 P HA 0.036 nan 4.420 nan 0.000 0.271 130 P C -2.661 174.450 177.300 -0.316 0.000 1.233 130 P CA -1.087 61.551 63.100 -0.769 0.000 0.789 130 P CB -0.100 31.467 31.700 -0.222 0.000 0.951 131 P HA 0.022 nan 4.420 nan 0.000 0.267 131 P C 0.797 178.139 177.300 0.070 0.000 1.209 131 P CA 1.043 64.123 63.100 -0.033 0.000 0.763 131 P CB -0.244 31.439 31.700 -0.029 0.000 0.816 132 G N 2.693 111.536 108.800 0.071 0.000 2.144 132 G HA2 -0.139 3.822 3.960 0.001 0.000 0.218 132 G HA3 -0.139 3.822 3.960 0.001 0.000 0.218 132 G C -0.048 174.836 174.900 -0.028 0.000 0.988 132 G CA -0.371 44.719 45.100 -0.017 0.000 0.659 132 G HN 0.631 nan 8.290 nan 0.000 0.522 133 W N 0.692 121.914 121.300 -0.131 0.000 2.126 133 W HA 0.794 5.454 4.660 0.000 0.000 0.346 133 W C -0.058 176.293 176.519 -0.280 0.000 1.279 133 W CA -0.734 56.529 57.345 -0.137 0.000 1.259 133 W CB 0.342 29.754 29.460 -0.081 0.000 1.133 133 W HN 0.139 nan 8.180 nan 0.000 0.592 134 R N 1.944 122.229 120.500 -0.359 0.000 2.621 134 R HA 0.197 4.537 4.340 0.001 0.000 0.292 134 R C 1.033 177.038 176.300 -0.491 0.000 0.969 134 R CA -0.914 54.774 56.100 -0.688 0.000 0.887 134 R CB 2.941 32.619 30.300 -1.037 0.000 1.180 134 R HN 0.471 nan 8.270 nan 0.000 0.450 135 K N 1.141 121.257 120.400 -0.474 0.000 2.057 135 K HA -0.131 4.189 4.320 0.001 0.000 0.206 135 K C 1.048 177.568 176.600 -0.133 0.000 1.050 135 K CA 1.728 57.881 56.287 -0.223 0.000 0.935 135 K CB 0.103 32.538 32.500 -0.108 0.000 0.715 135 K HN 0.649 nan 8.250 nan 0.000 0.439 136 D N -0.221 120.081 120.400 -0.164 0.000 2.389 136 D HA -0.202 4.439 4.640 0.001 0.000 0.221 136 D C 0.871 177.266 176.300 0.160 0.000 0.974 136 D CA 0.730 54.708 54.000 -0.037 0.000 0.923 136 D CB -0.157 40.589 40.800 -0.090 0.000 0.892 136 D HN 0.286 nan 8.370 nan 0.000 0.518 137 W N 1.010 122.227 121.300 -0.139 0.000 3.278 137 W HA 0.177 4.838 4.660 0.001 0.000 0.308 137 W C 0.394 176.923 176.519 0.017 0.000 1.253 137 W CA -0.669 56.620 57.345 -0.094 0.000 1.759 137 W CB -0.836 28.578 29.460 -0.077 0.000 1.093 137 W HN 0.170 nan 8.180 nan 0.000 0.648 138 H N 0.107 119.295 119.070 0.197 0.000 2.741 138 H HA 0.328 4.884 4.556 0.001 0.000 0.261 138 H C -0.296 175.072 175.328 0.068 0.000 1.365 138 H CA -0.536 55.590 56.048 0.131 0.000 1.266 138 H CB 0.752 30.691 29.762 0.294 0.000 1.485 138 H HN -0.436 nan 8.280 nan 0.000 0.529 139 V N 2.437 122.336 119.914 -0.025 0.000 2.481 139 V HA 0.568 4.688 4.120 0.001 0.000 0.286 139 V C 0.815 176.954 176.094 0.076 0.000 1.042 139 V CA -0.658 61.650 62.300 0.013 0.000 0.928 139 V CB 1.608 33.370 31.823 -0.102 0.000 0.986 139 V HN 0.798 nan 8.190 nan 0.000 0.462 140 G N 2.264 111.223 108.800 0.265 0.000 2.672 140 G HA2 0.672 4.632 3.960 0.001 0.000 0.292 140 G HA3 0.672 4.632 3.960 0.001 0.000 0.292 140 G C -1.644 173.428 174.900 0.286 0.000 1.375 140 G CA -0.608 44.676 45.100 0.306 0.000 0.890 140 G HN 0.576 nan 8.290 nan 0.000 0.476 141 V N 0.867 120.870 119.914 0.149 0.000 2.444 141 V HA 0.579 4.700 4.120 0.001 0.000 0.294 141 V C 0.023 176.099 176.094 -0.031 0.000 1.022 141 V CA -0.820 61.473 62.300 -0.012 0.000 0.850 141 V CB 1.332 33.014 31.823 -0.235 0.000 0.992 141 V HN 0.756 nan 8.190 nan 0.000 0.426 142 R N 2.350 122.857 120.500 0.011 0.000 2.787 142 R HA 0.769 5.109 4.340 0.001 0.000 0.271 142 R C -1.137 175.226 176.300 0.105 0.000 0.993 142 R CA -0.917 55.208 56.100 0.042 0.000 0.993 142 R CB 2.288 32.624 30.300 0.061 0.000 1.155 142 R HN 0.536 nan 8.270 nan 0.000 0.486 143 V N 2.446 122.437 119.914 0.128 0.000 2.432 143 V HA 0.078 4.199 4.120 0.001 0.000 0.271 143 V C 1.269 177.418 176.094 0.091 0.000 1.046 143 V CA -0.318 62.102 62.300 0.200 0.000 0.945 143 V CB 1.083 33.000 31.823 0.157 0.000 0.992 143 V HN 0.743 nan 8.190 nan 0.000 0.471 144 K N 2.685 123.118 120.400 0.055 0.000 2.044 144 K HA -0.211 4.110 4.320 0.001 0.000 0.210 144 K C 2.359 178.966 176.600 0.011 0.000 1.049 144 K CA 1.983 58.280 56.287 0.017 0.000 0.927 144 K CB -0.209 32.282 32.500 -0.016 0.000 0.713 144 K HN 0.911 nan 8.250 nan 0.000 0.443 145 S N 0.525 116.225 115.700 -0.001 0.000 2.398 145 S HA -0.228 4.242 4.470 0.001 0.000 0.220 145 S C 2.241 176.847 174.600 0.010 0.000 1.038 145 S CA 2.295 60.494 58.200 -0.002 0.000 1.080 145 S CB -1.249 61.944 63.200 -0.011 0.000 1.039 145 S HN 0.496 nan 8.310 nan 0.000 0.419 146 T N -2.843 111.721 114.554 0.017 0.000 3.067 146 T HA 0.468 4.818 4.350 0.001 0.000 0.257 146 T C 1.721 176.438 174.700 0.027 0.000 1.105 146 T CA 1.070 63.182 62.100 0.020 0.000 1.104 146 T CB -0.325 68.555 68.868 0.020 0.000 0.925 146 T HN 1.532 nan 8.240 nan 0.000 0.498 147 G N 1.261 110.082 108.800 0.035 0.000 2.217 147 G HA2 -0.286 3.674 3.960 0.001 0.000 0.246 147 G HA3 -0.286 3.674 3.960 0.001 0.000 0.246 147 G C 0.123 175.048 174.900 0.042 0.000 0.990 147 G CA 0.203 45.326 45.100 0.038 0.000 0.627 147 G HN 0.891 nan 8.290 nan 0.000 0.522 148 K N 0.723 121.148 120.400 0.041 0.000 2.530 148 K HA 0.268 4.589 4.320 0.001 0.000 0.280 148 K C 0.431 177.056 176.600 0.042 0.000 1.004 148 K CA -0.163 56.150 56.287 0.042 0.000 1.071 148 K CB 0.157 32.677 32.500 0.034 0.000 0.876 148 K HN 0.532 nan 8.250 nan 0.000 0.487 149 L N 6.656 127.906 121.223 0.045 0.000 2.325 149 L HA 0.174 4.514 4.340 0.001 0.000 0.284 149 L C 0.356 177.261 176.870 0.058 0.000 1.089 149 L CA 0.264 55.130 54.840 0.044 0.000 0.836 149 L CB 1.082 43.159 42.059 0.030 0.000 1.184 149 L HN 0.658 nan 8.230 nan 0.000 0.444 150 V N 2.229 122.154 119.914 0.018 0.000 3.477 150 V HA 0.802 4.922 4.120 0.001 0.000 0.297 150 V C 0.431 176.535 176.094 0.017 0.000 1.433 150 V CA 0.496 62.811 62.300 0.025 0.000 1.052 150 V CB -0.369 31.386 31.823 -0.114 0.000 0.895 150 V HN 0.858 nan 8.190 nan 0.000 0.438 151 A N -0.024 122.815 122.820 0.032 0.000 2.604 151 A HA 0.864 5.184 4.320 0.001 0.000 0.295 151 A C -1.700 176.010 177.584 0.210 0.000 1.067 151 A CA -0.478 51.607 52.037 0.080 0.000 0.683 151 A CB 2.374 21.365 19.000 -0.016 0.000 1.281 151 A HN 0.760 nan 8.150 nan 0.000 0.407 152 F N 0.313 120.288 119.950 0.042 0.000 2.693 152 F HA 0.834 5.361 4.527 0.001 0.000 0.309 152 F C -1.607 174.236 175.800 0.071 0.000 1.129 152 F CA -0.758 57.267 58.000 0.042 0.000 0.948 152 F CB 1.489 40.474 39.000 -0.024 0.000 1.315 152 F HN 0.735 nan 8.300 nan 0.000 0.447 153 I N 3.240 123.271 120.570 -0.898 0.000 2.731 153 I HA 0.693 4.864 4.170 0.001 0.000 0.289 153 I C -1.917 173.724 176.117 -0.793 0.000 1.399 153 I CA -0.365 60.608 61.300 -0.545 0.000 1.048 153 I CB 1.659 39.507 38.000 -0.253 0.000 1.345 153 I HN 0.929 nan 8.210 nan 0.000 0.425 154 A N 5.300 127.876 122.820 -0.405 0.000 2.384 154 A HA 0.994 5.315 4.320 0.001 0.000 0.312 154 A C -1.251 176.359 177.584 0.044 0.000 1.113 154 A CA -0.355 51.603 52.037 -0.131 0.000 0.779 154 A CB 1.872 20.944 19.000 0.120 0.000 1.307 154 A HN 0.952 nan 8.150 nan 0.000 0.436 155 A N 0.673 123.578 122.820 0.141 0.000 2.356 155 A HA 0.772 5.093 4.320 0.001 0.000 0.310 155 A C -0.417 177.372 177.584 0.342 0.000 1.075 155 A CA -0.383 51.684 52.037 0.050 0.000 0.746 155 A CB 1.173 19.933 19.000 -0.401 0.000 1.221 155 A HN 0.805 nan 8.150 nan 0.000 0.443 156 T N 5.046 119.781 114.554 0.303 0.000 2.848 156 T HA 0.618 4.969 4.350 0.001 0.000 0.285 156 T C -2.859 172.074 174.700 0.389 0.000 0.995 156 T CA -1.061 61.292 62.100 0.421 0.000 0.970 156 T CB 1.794 70.893 68.868 0.385 0.000 0.976 156 T HN 0.559 nan 8.240 nan 0.000 0.441 157 P HA 0.258 nan 4.420 nan 0.000 0.268 157 P C -0.889 176.580 177.300 0.281 0.000 1.204 157 P CA -0.113 63.221 63.100 0.390 0.000 0.768 157 P CB 0.967 32.870 31.700 0.339 0.000 0.842 158 V N 3.153 123.195 119.914 0.214 0.000 3.048 158 V HA 0.394 4.514 4.120 0.001 0.000 0.303 158 V C -0.976 175.188 176.094 0.117 0.000 1.214 158 V CA -0.336 62.050 62.300 0.144 0.000 0.984 158 V CB 2.785 34.679 31.823 0.118 0.000 1.054 158 V HN 0.520 nan 8.190 nan 0.000 0.430 159 T N 7.171 121.743 114.554 0.029 0.000 2.788 159 T HA 0.609 4.959 4.350 0.001 0.000 0.296 159 T C -0.706 173.982 174.700 -0.020 0.000 1.009 159 T CA -0.051 62.037 62.100 -0.021 0.000 0.949 159 T CB 0.201 69.044 68.868 -0.041 0.000 0.946 159 T HN 0.630 nan 8.240 nan 0.000 0.453 160 F N 1.336 121.224 119.950 -0.103 0.000 2.523 160 F HA 0.877 5.405 4.527 0.001 0.000 0.329 160 F C -0.314 175.414 175.800 -0.120 0.000 1.061 160 F CA -1.312 56.615 58.000 -0.122 0.000 0.967 160 F CB 1.425 40.362 39.000 -0.104 0.000 1.218 160 F HN 0.240 nan 8.300 nan 0.000 0.480 161 K N 2.842 123.257 120.400 0.025 0.000 2.469 161 K HA 0.546 4.866 4.320 0.001 0.000 0.254 161 K C -2.015 174.605 176.600 0.035 0.000 0.939 161 K CA -0.762 55.477 56.287 -0.081 0.000 0.812 161 K CB 2.184 34.614 32.500 -0.116 0.000 1.301 161 K HN 0.935 nan 8.250 nan 0.000 0.433 162 L N 4.207 125.431 121.223 0.002 0.000 2.275 162 L HA 0.250 4.591 4.340 0.001 0.000 0.288 162 L C 1.075 177.949 176.870 0.006 0.000 1.046 162 L CA -0.666 54.199 54.840 0.043 0.000 0.805 162 L CB 1.137 43.236 42.059 0.066 0.000 1.193 162 L HN 0.689 nan 8.230 nan 0.000 0.426 163 N N 1.669 120.372 118.700 0.005 0.000 2.270 163 N HA -0.086 4.654 4.740 0.001 0.000 0.181 163 N C 1.375 176.877 175.510 -0.014 0.000 1.016 163 N CA 0.826 53.862 53.050 -0.023 0.000 0.870 163 N CB 0.260 38.722 38.487 -0.042 0.000 0.979 163 N HN 0.489 nan 8.380 nan 0.000 0.431 164 K N 1.058 121.462 120.400 0.006 0.000 1.973 164 K HA 0.025 4.345 4.320 0.001 0.000 0.210 164 K C 1.989 178.589 176.600 0.000 0.000 1.045 164 K CA 1.174 57.462 56.287 0.001 0.000 0.937 164 K CB -0.801 31.706 32.500 0.012 0.000 0.721 164 K HN 0.223 nan 8.250 nan 0.000 0.438 165 S N 1.002 116.714 115.700 0.019 0.000 2.603 165 S HA -0.059 4.411 4.470 0.001 0.000 0.220 165 S C 0.286 174.892 174.600 0.010 0.000 0.967 165 S CA 0.278 58.490 58.200 0.020 0.000 0.920 165 S CB -0.671 62.562 63.200 0.055 0.000 0.773 165 S HN 0.440 nan 8.310 nan 0.000 0.529 166 N N 0.961 119.660 118.700 -0.003 0.000 2.573 166 N HA -0.207 4.534 4.740 0.001 0.000 0.280 166 N C -0.995 174.500 175.510 -0.024 0.000 1.187 166 N CA 0.689 53.728 53.050 -0.019 0.000 0.717 166 N CB -0.940 37.536 38.487 -0.018 0.000 0.899 166 N HN 0.456 nan 8.380 nan 0.000 0.546 167 K N 1.659 122.032 120.400 -0.045 0.000 2.550 167 K HA 0.523 4.843 4.320 0.001 0.000 0.252 167 K C -1.589 174.920 176.600 -0.152 0.000 0.943 167 K CA -0.679 55.564 56.287 -0.074 0.000 0.806 167 K CB 1.655 34.129 32.500 -0.044 0.000 1.289 167 K HN 0.043 nan 8.250 nan 0.000 0.435 168 V N 5.914 125.734 119.914 -0.157 0.000 2.406 168 V HA 0.506 4.626 4.120 0.001 0.000 0.272 168 V C -0.080 175.839 176.094 -0.293 0.000 1.043 168 V CA -0.478 61.692 62.300 -0.217 0.000 0.915 168 V CB 0.853 32.596 31.823 -0.133 0.000 0.988 168 V HN 0.616 nan 8.190 nan 0.000 0.466 169 I N 4.171 124.427 120.570 -0.524 0.000 2.437 169 I HA 0.314 4.485 4.170 0.001 0.000 0.279 169 I C -0.401 175.437 176.117 -0.465 0.000 1.028 169 I CA -0.553 60.413 61.300 -0.558 0.000 1.142 169 I CB 1.407 38.869 38.000 -0.897 0.000 1.266 169 I HN 0.470 nan 8.210 nan 0.000 0.461 170 D N 5.869 126.157 120.400 -0.186 0.000 2.363 170 D HA 0.159 4.799 4.640 0.001 0.000 0.263 170 D C 0.351 176.660 176.300 0.016 0.000 1.258 170 D CA 0.475 54.440 54.000 -0.059 0.000 0.907 170 D CB 1.068 41.875 40.800 0.012 0.000 1.107 170 D HN 0.645 nan 8.370 nan 0.000 0.495 171 S N 0.843 116.589 115.700 0.078 0.000 3.132 171 S HA 0.739 5.210 4.470 0.001 0.000 0.322 171 S C -0.263 174.439 174.600 0.171 0.000 1.124 171 S CA -0.643 57.653 58.200 0.160 0.000 0.906 171 S CB 1.398 64.780 63.200 0.304 0.000 1.349 171 S HN 0.241 nan 8.310 nan 0.000 0.686 172 V N -1.880 118.109 119.914 0.125 0.000 3.158 172 V HA 0.797 4.917 4.120 0.001 0.000 0.311 172 V C -1.104 175.038 176.094 0.079 0.000 1.181 172 V CA -0.828 61.518 62.300 0.076 0.000 1.054 172 V CB 1.518 33.250 31.823 -0.152 0.000 1.085 172 V HN 1.113 nan 8.190 nan 0.000 0.446 173 E N 1.630 121.880 120.200 0.083 0.000 2.207 173 E HA 0.420 4.771 4.350 0.001 0.000 0.250 173 E C -0.992 175.660 176.600 0.088 0.000 0.890 173 E CA -0.804 55.647 56.400 0.084 0.000 0.749 173 E CB 1.122 30.869 29.700 0.077 0.000 1.193 173 E HN 0.682 nan 8.360 nan 0.000 0.423 174 I N 3.813 124.454 120.570 0.117 0.000 2.505 174 I HA 0.181 4.352 4.170 0.001 0.000 0.287 174 I C 0.316 176.469 176.117 0.061 0.000 1.104 174 I CA 0.151 61.480 61.300 0.048 0.000 1.387 174 I CB -0.586 37.403 38.000 -0.020 0.000 1.404 174 I HN 0.511 nan 8.210 nan 0.000 0.528 175 N N 4.583 123.327 118.700 0.074 0.000 2.571 175 N HA 0.457 5.198 4.740 0.001 0.000 0.273 175 N C -0.184 175.467 175.510 0.235 0.000 1.340 175 N CA -0.563 52.526 53.050 0.066 0.000 0.789 175 N CB 1.758 40.240 38.487 -0.010 0.000 1.514 175 N HN 0.388 nan 8.380 nan 0.000 0.499 176 F N -1.130 118.900 119.950 0.134 0.000 3.057 176 F HA -0.227 4.300 4.527 0.000 0.000 0.287 176 F C 0.274 176.222 175.800 0.247 0.000 0.834 176 F CA -0.094 58.037 58.000 0.218 0.000 1.147 176 F CB -1.404 37.783 39.000 0.312 0.000 1.245 176 F HN 0.324 nan 8.300 nan 0.000 0.509 177 L N 1.401 122.797 121.223 0.288 0.000 2.530 177 L HA 0.379 4.719 4.340 0.001 0.000 0.273 177 L C 0.025 177.044 176.870 0.248 0.000 1.141 177 L CA -0.158 54.778 54.840 0.161 0.000 0.905 177 L CB 0.566 42.636 42.059 0.018 0.000 1.202 177 L HN 0.373 nan 8.230 nan 0.000 0.473 178 C N 6.777 126.231 119.300 0.258 0.000 2.535 178 C HA 0.688 5.149 4.460 0.001 0.000 0.319 178 C C -0.495 174.586 174.990 0.152 0.000 1.171 178 C CA -0.872 58.299 59.018 0.255 0.000 1.394 178 C CB 0.484 28.464 27.740 0.399 0.000 1.990 178 C HN 0.849 nan 8.230 nan 0.000 0.466 179 I N 4.062 124.686 120.570 0.090 0.000 2.545 179 I HA 0.299 4.469 4.170 0.001 0.000 0.292 179 I C -0.124 176.031 176.117 0.064 0.000 1.040 179 I CA -0.592 60.740 61.300 0.054 0.000 1.068 179 I CB 1.716 39.724 38.000 0.014 0.000 1.251 179 I HN 0.765 nan 8.210 nan 0.000 0.424 180 H N 5.197 124.261 119.070 -0.010 0.000 3.140 180 H HA -0.092 4.465 4.556 0.001 0.000 0.316 180 H C 1.288 176.620 175.328 0.006 0.000 0.986 180 H CA 0.874 56.924 56.048 0.002 0.000 1.397 180 H CB 0.806 30.556 29.762 -0.019 0.000 1.377 180 H HN 0.532 nan 8.280 nan 0.000 0.585 181 K N 3.385 123.691 120.400 -0.156 0.000 2.207 181 K HA -0.220 4.101 4.320 0.001 0.000 0.208 181 K C 0.397 177.075 176.600 0.129 0.000 1.046 181 K CA 1.816 58.090 56.287 -0.021 0.000 0.929 181 K CB 0.084 32.523 32.500 -0.102 0.000 0.720 181 K HN 0.556 nan 8.250 nan 0.000 0.463 182 K N 0.393 121.006 120.400 0.355 0.000 3.095 182 K HA 0.125 4.446 4.320 0.001 0.000 0.220 182 K C -0.584 176.094 176.600 0.130 0.000 1.216 182 K CA -0.154 56.259 56.287 0.209 0.000 1.167 182 K CB 0.591 33.201 32.500 0.183 0.000 1.199 182 K HN 0.033 nan 8.250 nan 0.000 0.458 183 L N 0.104 121.393 121.223 0.109 0.000 3.695 183 L HA 0.185 4.525 4.340 0.001 0.000 0.349 183 L C -0.332 176.558 176.870 0.034 0.000 1.304 183 L CA 0.021 54.893 54.840 0.053 0.000 1.078 183 L CB 0.413 42.477 42.059 0.008 0.000 1.440 183 L HN 0.034 nan 8.230 nan 0.000 0.620 184 R N 0.152 120.676 120.500 0.039 0.000 2.543 184 R HA 0.412 4.752 4.340 0.001 0.000 0.268 184 R C 0.107 176.419 176.300 0.020 0.000 1.067 184 R CA -0.089 56.023 56.100 0.020 0.000 1.142 184 R CB 0.210 30.520 30.300 0.016 0.000 1.110 184 R HN 0.235 nan 8.270 nan 0.000 0.549 185 N N 0.134 118.841 118.700 0.013 0.000 2.815 185 N HA -0.164 4.577 4.740 0.001 0.000 0.248 185 N C -0.444 175.078 175.510 0.019 0.000 1.110 185 N CA 0.415 53.473 53.050 0.014 0.000 0.699 185 N CB -0.420 38.077 38.487 0.016 0.000 1.040 185 N HN 0.531 nan 8.380 nan 0.000 0.555 186 K N 0.395 120.807 120.400 0.020 0.000 2.483 186 K HA 0.193 4.514 4.320 0.001 0.000 0.206 186 K C 0.108 176.723 176.600 0.025 0.000 1.086 186 K CA -0.433 55.872 56.287 0.030 0.000 1.052 186 K CB 0.607 33.136 32.500 0.049 0.000 0.904 186 K HN 0.109 nan 8.250 nan 0.000 0.557 187 R N 0.262 120.771 120.500 0.014 0.000 3.770 187 R HA -0.190 4.151 4.340 0.001 0.000 0.305 187 R C 0.935 177.242 176.300 0.011 0.000 1.184 187 R CA 0.385 56.492 56.100 0.012 0.000 0.823 187 R CB -2.547 27.764 30.300 0.018 0.000 1.285 187 R HN 0.278 nan 8.270 nan 0.000 0.499 188 L N -0.199 121.025 121.223 0.002 0.000 2.095 188 L HA 0.104 4.444 4.340 0.001 0.000 0.204 188 L C 2.331 179.197 176.870 -0.006 0.000 1.080 188 L CA 2.271 57.104 54.840 -0.011 0.000 0.759 188 L CB -0.499 41.529 42.059 -0.052 0.000 0.914 188 L HN 0.291 nan 8.230 nan 0.000 0.439 189 A N 0.449 123.259 122.820 -0.018 0.000 1.881 189 A HA -0.225 4.096 4.320 0.001 0.000 0.219 189 A C 0.194 177.755 177.584 -0.040 0.000 1.215 189 A CA 2.546 54.563 52.037 -0.033 0.000 0.648 189 A CB -2.247 16.725 19.000 -0.046 0.000 0.832 189 A HN 0.421 nan 8.150 nan 0.000 0.455 190 P HA -0.148 nan 4.420 nan 0.000 0.214 190 P C 1.659 178.952 177.300 -0.012 0.000 1.163 190 P CA 1.846 64.923 63.100 -0.038 0.000 0.889 190 P CB -0.231 31.461 31.700 -0.014 0.000 0.790 191 V N -0.709 119.229 119.914 0.040 0.000 2.370 191 V HA -0.269 3.851 4.120 0.001 0.000 0.252 191 V C 2.434 178.631 176.094 0.171 0.000 1.068 191 V CA 1.752 64.124 62.300 0.119 0.000 1.061 191 V CB -1.376 30.539 31.823 0.154 0.000 0.656 191 V HN 0.113 nan 8.190 nan 0.000 0.455 192 L N -0.921 120.384 121.223 0.137 0.000 2.083 192 L HA -0.192 4.149 4.340 0.001 0.000 0.209 192 L C 2.322 179.144 176.870 -0.081 0.000 1.083 192 L CA 1.681 56.588 54.840 0.112 0.000 0.752 192 L CB -0.417 41.671 42.059 0.048 0.000 0.899 192 L HN 0.298 nan 8.230 nan 0.000 0.433 193 I N -0.432 120.052 120.570 -0.144 0.000 2.133 193 I HA -0.285 3.886 4.170 0.001 0.000 0.238 193 I C 2.453 178.398 176.117 -0.286 0.000 1.074 193 I CA 1.321 62.457 61.300 -0.273 0.000 1.342 193 I CB -0.363 37.437 38.000 -0.334 0.000 1.053 193 I HN 0.133 nan 8.210 nan 0.000 0.404 194 K N 0.328 120.609 120.400 -0.198 0.000 2.218 194 K HA -0.264 4.056 4.320 0.001 0.000 0.205 194 K C 2.004 178.490 176.600 -0.190 0.000 1.046 194 K CA 1.632 57.820 56.287 -0.165 0.000 0.933 194 K CB -0.138 32.325 32.500 -0.062 0.000 0.728 194 K HN 0.223 nan 8.250 nan 0.000 0.454 195 E N 1.491 121.562 120.200 -0.217 0.000 2.016 195 E HA -0.150 4.201 4.350 0.001 0.000 0.190 195 E C 1.775 178.152 176.600 -0.370 0.000 0.985 195 E CA 0.785 56.973 56.400 -0.353 0.000 0.802 195 E CB -0.252 29.074 29.700 -0.624 0.000 0.762 195 E HN 0.113 nan 8.360 nan 0.000 0.448 196 I N 0.753 121.107 120.570 -0.360 0.000 2.264 196 I HA -0.251 3.920 4.170 0.001 0.000 0.248 196 I C 1.908 177.782 176.117 -0.405 0.000 1.111 196 I CA 1.793 62.869 61.300 -0.373 0.000 1.382 196 I CB -0.706 37.079 38.000 -0.359 0.000 1.060 196 I HN 0.166 nan 8.210 nan 0.000 0.418 197 T N 0.518 114.848 114.554 -0.374 0.000 2.708 197 T HA -0.206 4.144 4.350 0.001 0.000 0.266 197 T C 2.048 176.569 174.700 -0.298 0.000 1.037 197 T CA 1.591 63.476 62.100 -0.359 0.000 1.146 197 T CB -0.333 68.318 68.868 -0.363 0.000 0.865 197 T HN 0.380 nan 8.240 nan 0.000 0.435 198 R N 1.016 121.369 120.500 -0.245 0.000 2.083 198 R HA -0.116 4.224 4.340 0.001 0.000 0.237 198 R C 2.541 178.730 176.300 -0.186 0.000 1.137 198 R CA 1.499 57.485 56.100 -0.190 0.000 0.951 198 R CB -0.086 30.115 30.300 -0.165 0.000 0.851 198 R HN 0.340 nan 8.270 nan 0.000 0.434 199 R N -0.336 120.047 120.500 -0.194 0.000 2.073 199 R HA -0.084 4.257 4.340 0.001 0.000 0.234 199 R C 2.363 178.657 176.300 -0.010 0.000 1.134 199 R CA 1.612 57.667 56.100 -0.075 0.000 0.952 199 R CB -0.425 29.857 30.300 -0.029 0.000 0.850 199 R HN 0.087 nan 8.270 nan 0.000 0.433 200 V N 1.950 121.712 119.914 -0.253 0.000 2.287 200 V HA -0.284 3.837 4.120 0.001 0.000 0.248 200 V C 1.633 177.566 176.094 -0.268 0.000 1.053 200 V CA 1.996 64.098 62.300 -0.330 0.000 1.027 200 V CB -0.668 30.771 31.823 -0.640 0.000 0.646 200 V HN 0.439 nan 8.190 nan 0.000 0.447 201 N N -0.272 118.171 118.700 -0.428 0.000 2.430 201 N HA -0.171 4.570 4.740 0.001 0.000 0.186 201 N C 1.699 176.919 175.510 -0.483 0.000 1.032 201 N CA 0.545 53.132 53.050 -0.773 0.000 0.893 201 N CB -0.087 37.946 38.487 -0.757 0.000 0.957 201 N HN 0.370 nan 8.380 nan 0.000 0.442 202 K N 0.781 121.063 120.400 -0.197 0.000 2.288 202 K HA -0.001 4.320 4.320 0.001 0.000 0.201 202 K C 1.091 177.686 176.600 -0.007 0.000 1.048 202 K CA 0.742 56.991 56.287 -0.062 0.000 0.956 202 K CB 0.240 32.731 32.500 -0.015 0.000 0.746 202 K HN 0.281 nan 8.250 nan 0.000 0.461 203 Q N 0.262 120.074 119.800 0.019 0.000 2.222 203 Q HA 0.034 4.374 4.340 0.001 0.000 0.206 203 Q C -0.209 175.829 176.000 0.063 0.000 0.877 203 Q CA -0.133 55.713 55.803 0.072 0.000 0.958 203 Q CB 0.181 29.034 28.738 0.191 0.000 1.075 203 Q HN 0.173 nan 8.270 nan 0.000 0.483 204 N N 0.197 118.898 118.700 0.003 0.000 2.829 204 N HA -0.175 4.565 4.740 0.001 0.000 0.250 204 N C -1.077 174.503 175.510 0.117 0.000 1.090 204 N CA 0.385 53.555 53.050 0.201 0.000 0.781 204 N CB -1.315 37.353 38.487 0.302 0.000 1.124 204 N HN 0.284 nan 8.380 nan 0.000 0.559 205 I N -0.479 119.948 120.570 -0.238 0.000 2.392 205 I HA 0.269 4.440 4.170 0.001 0.000 0.295 205 I C 0.474 176.326 176.117 -0.440 0.000 0.985 205 I CA -0.462 60.780 61.300 -0.098 0.000 1.221 205 I CB 0.784 38.777 38.000 -0.011 0.000 1.366 205 I HN 0.110 nan 8.210 nan 0.000 0.467 206 W N 2.950 124.316 121.300 0.111 0.000 2.534 206 W HA 0.314 4.975 4.660 0.001 0.000 0.339 206 W C 0.225 176.876 176.519 0.221 0.000 0.961 206 W CA -0.167 57.269 57.345 0.152 0.000 1.545 206 W CB 0.235 29.771 29.460 0.127 0.000 1.104 206 W HN 0.302 nan 8.180 nan 0.000 0.538 207 Q N 0.780 120.787 119.800 0.345 0.000 2.378 207 Q HA 0.860 5.201 4.340 0.001 0.000 0.276 207 Q C -0.557 175.630 176.000 0.312 0.000 1.083 207 Q CA -0.690 55.332 55.803 0.366 0.000 0.856 207 Q CB 2.305 31.257 28.738 0.356 0.000 1.383 207 Q HN -0.029 nan 8.270 nan 0.000 0.458 208 A N 0.633 123.630 122.820 0.296 0.000 2.589 208 A HA 0.734 5.054 4.320 0.001 0.000 0.296 208 A C -2.009 175.516 177.584 -0.099 0.000 1.062 208 A CA -0.455 51.691 52.037 0.181 0.000 0.686 208 A CB 0.981 20.173 19.000 0.320 0.000 1.282 208 A HN 0.413 nan 8.150 nan 0.000 0.404 209 L N 1.666 122.812 121.223 -0.129 0.000 2.346 209 L HA 0.890 5.230 4.340 0.001 0.000 0.274 209 L C -0.813 175.995 176.870 -0.103 0.000 1.007 209 L CA -0.249 54.412 54.840 -0.297 0.000 0.818 209 L CB 1.370 43.287 42.059 -0.236 0.000 1.284 209 L HN 0.762 nan 8.230 nan 0.000 0.424 210 Y N -1.219 119.136 120.300 0.093 0.000 2.662 210 Y HA 0.707 5.258 4.550 0.001 0.000 0.334 210 Y C -0.396 175.585 175.900 0.136 0.000 1.185 210 Y CA -1.320 56.819 58.100 0.064 0.000 1.074 210 Y CB 1.416 39.875 38.460 -0.001 0.000 1.330 210 Y HN 0.542 nan 8.280 nan 0.000 0.458 211 T N -0.703 113.988 114.554 0.228 0.000 2.907 211 T HA 0.949 5.299 4.350 0.001 0.000 0.292 211 T C -0.146 174.629 174.700 0.125 0.000 1.043 211 T CA 0.072 62.235 62.100 0.105 0.000 1.003 211 T CB 1.688 70.455 68.868 -0.168 0.000 1.084 211 T HN 2.140 nan 8.240 nan 0.000 0.483 212 G N 0.563 109.455 108.800 0.154 0.000 2.373 212 G HA2 0.456 4.417 3.960 0.001 0.000 0.250 212 G HA3 0.456 4.417 3.960 0.001 0.000 0.250 212 G C 0.095 175.081 174.900 0.143 0.000 1.304 212 G CA -0.194 44.971 45.100 0.108 0.000 0.948 212 G HN 1.249 nan 8.290 nan 0.000 0.474 213 G N -0.099 108.745 108.800 0.073 0.000 2.414 213 G HA2 0.483 4.443 3.960 0.001 0.000 0.236 213 G HA3 0.483 4.443 3.960 0.001 0.000 0.236 213 G C 1.209 176.196 174.900 0.145 0.000 1.293 213 G CA 1.090 46.238 45.100 0.080 0.000 0.869 213 G HN 1.775 nan 8.290 nan 0.000 0.556 214 S N 1.741 117.530 115.700 0.148 0.000 2.988 214 S HA -0.049 4.421 4.470 0.001 0.000 0.237 214 S C 1.687 176.378 174.600 0.152 0.000 0.989 214 S CA 0.467 58.780 58.200 0.188 0.000 1.054 214 S CB -0.944 62.313 63.200 0.094 0.000 0.818 214 S HN 0.620 nan 8.310 nan 0.000 0.526 215 I N -0.892 119.736 120.570 0.097 0.000 2.102 215 I HA -0.010 4.160 4.170 0.001 0.000 0.228 215 I C 0.929 177.090 176.117 0.073 0.000 1.057 215 I CA 0.032 61.358 61.300 0.043 0.000 1.334 215 I CB -0.938 37.049 38.000 -0.022 0.000 1.096 215 I HN 0.170 nan 8.210 nan 0.000 0.396 216 L N 2.707 123.941 121.223 0.017 0.000 2.543 216 L HA 0.102 4.442 4.340 0.001 0.000 0.285 216 L C -1.883 175.160 176.870 0.289 0.000 1.236 216 L CA -0.485 54.414 54.840 0.099 0.000 0.871 216 L CB -1.239 40.814 42.059 -0.010 0.000 1.121 216 L HN 0.290 nan 8.230 nan 0.000 0.501 217 P HA 0.141 nan 4.420 nan 0.000 0.281 217 P C -0.340 177.081 177.300 0.202 0.000 1.281 217 P CA -0.092 63.121 63.100 0.187 0.000 0.811 217 P CB 0.735 32.502 31.700 0.111 0.000 1.154 218 T N -3.394 111.222 114.554 0.103 0.000 3.501 218 T HA -0.069 4.282 4.350 0.001 0.000 0.411 218 T C -2.134 172.570 174.700 0.007 0.000 0.766 218 T CA -0.555 61.573 62.100 0.047 0.000 2.129 218 T CB -2.738 66.161 68.868 0.051 0.000 1.711 218 T HN 0.550 nan 8.240 nan 0.000 0.712 219 P HA 0.529 nan 4.420 nan 0.000 0.286 219 P C 1.213 178.383 177.300 -0.216 0.000 1.261 219 P CA -1.001 61.877 63.100 -0.369 0.000 0.821 219 P CB 1.428 32.817 31.700 -0.518 0.000 1.013 220 L N 1.227 122.329 121.223 -0.202 0.000 1.956 220 L HA -0.064 4.277 4.340 0.001 0.000 0.216 220 L C 1.581 178.387 176.870 -0.107 0.000 1.073 220 L CA 2.346 57.115 54.840 -0.118 0.000 0.762 220 L CB -0.884 41.112 42.059 -0.106 0.000 0.889 220 L HN 0.646 nan 8.230 nan 0.000 0.433 221 T N -3.699 110.810 114.554 -0.074 0.000 2.661 221 T HA 0.388 4.738 4.350 0.001 0.000 0.305 221 T C -1.286 173.457 174.700 0.072 0.000 1.441 221 T CA -0.516 61.565 62.100 -0.032 0.000 0.999 221 T CB 1.328 70.161 68.868 -0.059 0.000 1.650 221 T HN -0.039 nan 8.240 nan 0.000 0.489 222 T N 1.162 115.775 114.554 0.097 0.000 2.879 222 T HA 0.619 4.969 4.350 0.001 0.000 0.290 222 T C -0.748 174.084 174.700 0.220 0.000 0.993 222 T CA -0.338 61.871 62.100 0.181 0.000 0.975 222 T CB 0.588 69.536 68.868 0.134 0.000 0.981 222 T HN 0.758 nan 8.240 nan 0.000 0.439 223 C N 2.444 121.926 119.300 0.303 0.000 2.401 223 C HA 0.823 5.283 4.460 0.001 0.000 0.356 223 C C 0.384 175.470 174.990 0.160 0.000 1.192 223 C CA -0.861 58.302 59.018 0.241 0.000 2.028 223 C CB 1.375 29.316 27.740 0.335 0.000 2.344 223 C HN 0.950 nan 8.230 nan 0.000 0.525 224 R N 0.223 120.743 120.500 0.033 0.000 2.807 224 R HA 0.472 4.812 4.340 0.001 0.000 0.276 224 R C -1.246 175.028 176.300 -0.044 0.000 0.979 224 R CA -0.438 55.505 56.100 -0.262 0.000 0.928 224 R CB 0.897 30.968 30.300 -0.382 0.000 1.191 224 R HN 0.837 nan 8.270 nan 0.000 0.471 225 Y N 1.638 121.742 120.300 -0.326 0.000 2.426 225 Y HA 0.073 4.623 4.550 0.001 0.000 0.344 225 Y C 0.329 176.044 175.900 -0.308 0.000 1.256 225 Y CA -0.518 57.433 58.100 -0.248 0.000 1.451 225 Y CB 0.919 39.246 38.460 -0.221 0.000 1.342 225 Y HN 0.301 nan 8.280 nan 0.000 0.600 226 Q N 1.873 121.549 119.800 -0.205 0.000 2.284 226 Q HA 0.291 4.631 4.340 0.001 0.000 0.269 226 Q C -1.760 174.152 176.000 -0.147 0.000 1.026 226 Q CA -0.708 55.047 55.803 -0.079 0.000 0.831 226 Q CB 2.331 31.188 28.738 0.198 0.000 1.322 226 Q HN 0.780 nan 8.270 nan 0.000 0.419 227 H N 0.699 119.901 119.070 0.221 0.000 2.547 227 H HA 0.446 5.002 4.556 0.001 0.000 0.342 227 H C -0.406 174.774 175.328 -0.247 0.000 1.048 227 H CA -0.792 55.277 56.048 0.035 0.000 1.204 227 H CB 1.905 31.752 29.762 0.142 0.000 1.493 227 H HN 0.017 nan 8.280 nan 0.000 0.511 228 R N 4.026 124.240 120.500 -0.476 0.000 2.278 228 R HA 0.279 4.620 4.340 0.001 0.000 0.322 228 R C -2.983 173.048 176.300 -0.447 0.000 1.058 228 R CA -2.687 52.933 56.100 -0.799 0.000 0.991 228 R CB 0.251 29.576 30.300 -1.626 0.000 1.140 228 R HN 0.495 nan 8.270 nan 0.000 0.518 229 P HA -0.001 nan 4.420 nan 0.000 0.260 229 P C 0.684 177.795 177.300 -0.315 0.000 1.207 229 P CA 0.104 62.954 63.100 -0.418 0.000 0.780 229 P CB 0.481 31.794 31.700 -0.645 0.000 0.789 230 I N 1.798 122.257 120.570 -0.185 0.000 2.731 230 I HA 0.018 4.188 4.170 0.001 0.000 0.260 230 I C 0.982 177.078 176.117 -0.034 0.000 1.138 230 I CA 1.389 62.631 61.300 -0.096 0.000 1.461 230 I CB -0.644 37.303 38.000 -0.088 0.000 1.128 230 I HN 0.329 nan 8.210 nan 0.000 0.438 231 N N 0.257 118.925 118.700 -0.054 0.000 2.886 231 N HA -0.001 4.739 4.740 0.001 0.000 0.285 231 N C 0.702 176.219 175.510 0.012 0.000 1.706 231 N CA -0.493 52.552 53.050 -0.009 0.000 0.904 231 N CB 0.227 38.674 38.487 -0.066 0.000 1.224 231 N HN 0.166 nan 8.380 nan 0.000 0.488 232 W N 2.483 123.756 121.300 -0.046 0.000 2.283 232 W HA -0.330 4.331 4.660 0.000 0.000 0.335 232 W C 2.131 178.686 176.519 0.060 0.000 1.313 232 W CA 2.398 59.744 57.345 0.000 0.000 1.263 232 W CB -0.623 28.905 29.460 0.112 0.000 1.141 232 W HN 0.308 nan 8.180 nan 0.000 0.468 233 S N -0.051 115.711 115.700 0.103 0.000 2.389 233 S HA -0.401 4.070 4.470 0.001 0.000 0.229 233 S C 2.014 176.502 174.600 -0.186 0.000 1.048 233 S CA 2.412 60.578 58.200 -0.057 0.000 1.117 233 S CB -0.898 62.394 63.200 0.153 0.000 1.020 233 S HN 0.402 nan 8.310 nan 0.000 0.430 234 K N 0.383 120.707 120.400 -0.127 0.000 2.160 234 K HA -0.120 4.201 4.320 0.001 0.000 0.206 234 K C 2.048 178.524 176.600 -0.205 0.000 1.047 234 K CA 1.452 57.635 56.287 -0.173 0.000 0.930 234 K CB -0.272 32.039 32.500 -0.315 0.000 0.720 234 K HN 0.398 nan 8.250 nan 0.000 0.450 235 L N -0.288 120.778 121.223 -0.263 0.000 2.056 235 L HA -0.182 4.158 4.340 0.001 0.000 0.207 235 L C 2.793 179.547 176.870 -0.193 0.000 1.078 235 L CA 1.486 56.196 54.840 -0.216 0.000 0.749 235 L CB -0.720 41.197 42.059 -0.238 0.000 0.901 235 L HN 0.408 nan 8.230 nan 0.000 0.433 236 H N 0.090 118.808 119.070 -0.585 0.000 2.457 236 H HA -0.163 4.393 4.556 0.001 0.000 0.294 236 H C 1.451 176.622 175.328 -0.262 0.000 1.064 236 H CA 1.322 57.036 56.048 -0.555 0.000 1.330 236 H CB 0.356 29.500 29.762 -1.029 0.000 1.395 236 H HN 0.355 nan 8.280 nan 0.000 0.541 237 D N 0.451 120.690 120.400 -0.269 0.000 2.097 237 D HA -0.137 4.504 4.640 0.001 0.000 0.197 237 D C 2.247 178.452 176.300 -0.157 0.000 0.984 237 D CA 1.481 55.361 54.000 -0.201 0.000 0.826 237 D CB -0.281 40.524 40.800 0.009 0.000 0.973 237 D HN 0.427 nan 8.370 nan 0.000 0.460 238 V N -2.218 117.651 119.914 -0.076 0.000 3.510 238 V HA 0.299 4.419 4.120 0.001 0.000 0.270 238 V C 1.405 177.489 176.094 -0.017 0.000 1.201 238 V CA 0.893 63.166 62.300 -0.044 0.000 1.166 238 V CB -0.559 31.270 31.823 0.010 0.000 0.825 238 V HN 0.266 nan 8.190 nan 0.000 0.484 239 G N -0.453 108.320 108.800 -0.045 0.000 2.147 239 G HA2 -0.371 3.589 3.960 0.001 0.000 0.244 239 G HA3 -0.371 3.589 3.960 0.001 0.000 0.244 239 G C 0.193 175.203 174.900 0.184 0.000 1.005 239 G CA 0.646 45.764 45.100 0.031 0.000 0.713 239 G HN 0.738 nan 8.290 nan 0.000 0.515 240 F N 2.211 122.190 119.950 0.049 0.000 2.092 240 F HA 0.326 4.854 4.527 0.001 0.000 0.286 240 F C 1.771 177.616 175.800 0.076 0.000 1.116 240 F CA 1.410 59.432 58.000 0.037 0.000 1.185 240 F CB -0.393 38.572 39.000 -0.060 0.000 1.034 240 F HN 0.414 nan 8.300 nan 0.000 0.479 241 S N 0.338 116.086 115.700 0.079 0.000 2.513 241 S HA 0.301 4.771 4.470 0.001 0.000 0.276 241 S C -1.069 173.710 174.600 0.299 0.000 1.254 241 S CA -0.531 57.709 58.200 0.066 0.000 1.053 241 S CB 0.765 64.101 63.200 0.226 0.000 0.958 241 S HN 0.356 nan 8.310 nan 0.000 0.491 242 H N 1.213 120.362 119.070 0.131 0.000 2.463 242 H HA 0.419 4.975 4.556 0.001 0.000 0.332 242 H C -0.241 175.241 175.328 0.256 0.000 1.127 242 H CA -0.871 55.298 56.048 0.201 0.000 1.238 242 H CB 1.232 31.051 29.762 0.094 0.000 1.478 242 H HN 0.724 nan 8.280 nan 0.000 0.499 243 L N 5.772 127.138 121.223 0.238 0.000 2.433 243 L HA 0.273 4.614 4.340 0.001 0.000 0.275 243 L C -2.049 174.880 176.870 0.099 0.000 1.128 243 L CA -1.315 53.613 54.840 0.147 0.000 0.875 243 L CB 0.278 42.351 42.059 0.023 0.000 1.171 243 L HN 0.547 nan 8.230 nan 0.000 0.463 244 P HA 0.090 nan 4.420 nan 0.000 0.270 244 P C -2.531 174.780 177.300 0.018 0.000 1.221 244 P CA -0.750 62.374 63.100 0.041 0.000 0.788 244 P CB -0.280 31.422 31.700 0.003 0.000 0.904 245 P HA -0.057 nan 4.420 nan 0.000 0.258 245 P C -0.499 176.797 177.300 -0.008 0.000 1.172 245 P CA 0.612 63.719 63.100 0.012 0.000 0.762 245 P CB -0.391 31.316 31.700 0.012 0.000 0.764 246 N N 2.922 121.618 118.700 -0.008 0.000 2.537 246 N HA -0.229 4.511 4.740 0.001 0.000 0.302 246 N C -0.418 175.067 175.510 -0.042 0.000 1.368 246 N CA 0.837 53.876 53.050 -0.020 0.000 0.666 246 N CB -0.631 37.846 38.487 -0.016 0.000 1.006 246 N HN 0.477 nan 8.380 nan 0.000 0.507 247 Q N 0.620 120.387 119.800 -0.056 0.000 2.433 247 Q HA 0.552 4.893 4.340 0.001 0.000 0.428 247 Q C -0.686 175.257 176.000 -0.095 0.000 0.530 247 Q CA 0.377 56.123 55.803 -0.094 0.000 0.985 247 Q CB 0.555 29.212 28.738 -0.135 0.000 1.040 247 Q HN 0.902 nan 8.270 nan 0.000 0.346 248 T N -1.066 113.402 114.554 -0.143 0.000 4.045 248 T HA 0.280 4.630 4.350 0.001 0.000 0.399 248 T C 0.127 174.724 174.700 -0.172 0.000 1.270 248 T CA -0.596 61.435 62.100 -0.114 0.000 1.126 248 T CB 1.121 69.939 68.868 -0.083 0.000 1.272 248 T HN 0.415 nan 8.240 nan 0.000 0.472 249 K N 1.183 121.538 120.400 -0.075 0.000 2.077 249 K HA -0.214 4.107 4.320 0.001 0.000 0.213 249 K C 2.378 178.981 176.600 0.004 0.000 1.051 249 K CA 1.920 58.234 56.287 0.045 0.000 0.929 249 K CB -0.414 32.244 32.500 0.262 0.000 0.715 249 K HN 0.518 nan 8.250 nan 0.000 0.451 250 S N 0.732 116.437 115.700 0.009 0.000 2.370 250 S HA -0.160 4.310 4.470 0.001 0.000 0.226 250 S C 2.163 176.725 174.600 -0.063 0.000 1.033 250 S CA 1.827 60.029 58.200 0.004 0.000 1.011 250 S CB -0.245 62.958 63.200 0.005 0.000 0.852 250 S HN 0.509 nan 8.310 nan 0.000 0.457 251 S N 1.004 116.628 115.700 -0.127 0.000 2.371 251 S HA 0.021 4.491 4.470 0.001 0.000 0.224 251 S C 2.015 176.458 174.600 -0.262 0.000 1.029 251 S CA 0.933 59.034 58.200 -0.166 0.000 0.978 251 S CB -0.505 62.599 63.200 -0.160 0.000 0.833 251 S HN 0.384 nan 8.310 nan 0.000 0.466 252 M N 1.493 120.835 119.600 -0.430 0.000 2.149 252 M HA -0.026 4.454 4.480 0.001 0.000 0.261 252 M C 2.297 178.339 176.300 -0.430 0.000 1.064 252 M CA 0.982 55.886 55.300 -0.659 0.000 1.102 252 M CB -1.299 30.497 32.600 -1.340 0.000 1.369 252 M HN 0.275 nan 8.290 nan 0.000 0.408 253 V N 0.414 120.200 119.914 -0.214 0.000 2.453 253 V HA -0.281 3.839 4.120 0.001 0.000 0.252 253 V C 2.583 178.691 176.094 0.024 0.000 1.068 253 V CA 1.908 64.249 62.300 0.068 0.000 1.070 253 V CB -1.174 30.729 31.823 0.134 0.000 0.664 253 V HN 0.505 nan 8.190 nan 0.000 0.461 254 A N -0.849 121.928 122.820 -0.071 0.000 1.878 254 A HA -0.115 4.206 4.320 0.001 0.000 0.213 254 A C 2.406 179.916 177.584 -0.123 0.000 1.192 254 A CA 1.472 53.467 52.037 -0.070 0.000 0.619 254 A CB -0.679 18.273 19.000 -0.081 0.000 0.837 254 A HN 0.469 nan 8.150 nan 0.000 0.446 255 S N -1.244 114.307 115.700 -0.248 0.000 2.441 255 S HA -0.208 4.263 4.470 0.001 0.000 0.242 255 S C 1.304 175.641 174.600 -0.439 0.000 1.018 255 S CA 1.734 59.702 58.200 -0.388 0.000 0.988 255 S CB -0.522 62.328 63.200 -0.584 0.000 0.778 255 S HN 0.711 nan 8.310 nan 0.000 0.498 256 Y N 0.303 120.556 120.300 -0.079 0.000 2.442 256 Y HA 0.176 4.726 4.550 0.001 0.000 0.250 256 Y C 1.095 176.978 175.900 -0.029 0.000 1.113 256 Y CA -0.465 57.610 58.100 -0.042 0.000 1.273 256 Y CB 0.286 38.748 38.460 0.003 0.000 1.138 256 Y HN 0.027 nan 8.280 nan 0.000 0.522 257 T N 3.594 118.205 114.554 0.095 0.000 2.946 257 T HA 0.204 4.554 4.350 0.001 0.000 0.311 257 T C -0.221 174.495 174.700 0.027 0.000 1.063 257 T CA 0.535 62.667 62.100 0.054 0.000 1.139 257 T CB 0.201 69.083 68.868 0.023 0.000 0.994 257 T HN 0.079 nan 8.240 nan 0.000 0.547 258 L N 3.101 124.333 121.223 0.015 0.000 2.327 258 L HA 0.529 4.870 4.340 0.001 0.000 0.258 258 L C -2.189 174.675 176.870 -0.010 0.000 1.024 258 L CA -2.623 52.214 54.840 -0.005 0.000 0.825 258 L CB 1.260 43.308 42.059 -0.020 0.000 1.386 258 L HN 0.391 nan 8.230 nan 0.000 0.417 259 P HA 0.039 nan 4.420 nan 0.000 0.273 259 P C -0.299 176.992 177.300 -0.015 0.000 1.252 259 P CA -0.173 62.919 63.100 -0.013 0.000 0.809 259 P CB 0.448 32.140 31.700 -0.013 0.000 1.017 260 N N 0.374 119.067 118.700 -0.012 0.000 2.200 260 N HA 0.100 4.841 4.740 0.001 0.000 0.224 260 N C -0.879 174.624 175.510 -0.012 0.000 1.179 260 N CA 0.210 53.252 53.050 -0.015 0.000 0.877 260 N CB -0.139 38.340 38.487 -0.012 0.000 1.072 260 N HN 0.300 nan 8.380 nan 0.000 0.519 261 N N 0.412 119.108 118.700 -0.007 0.000 2.324 261 N HA 0.323 5.063 4.740 0.001 0.000 0.285 261 N C -2.944 172.570 175.510 0.006 0.000 1.076 261 N CA -0.981 52.071 53.050 0.003 0.000 0.864 261 N CB 2.462 40.955 38.487 0.009 0.000 1.632 261 N HN -0.130 nan 8.380 nan 0.000 0.478 262 P HA 0.130 nan 4.420 nan 0.000 0.265 262 P C 0.449 177.766 177.300 0.028 0.000 1.222 262 P CA -0.048 63.068 63.100 0.025 0.000 0.767 262 P CB 0.786 32.520 31.700 0.057 0.000 0.801 263 K N 2.949 123.359 120.400 0.016 0.000 2.009 263 K HA -0.045 4.276 4.320 0.001 0.000 0.210 263 K C 0.659 177.278 176.600 0.031 0.000 1.049 263 K CA 1.040 57.337 56.287 0.017 0.000 0.929 263 K CB -0.774 31.730 32.500 0.006 0.000 0.714 263 K HN 0.422 nan 8.250 nan 0.000 0.440 264 L N 2.337 123.585 121.223 0.043 0.000 2.559 264 L HA -0.066 4.275 4.340 0.001 0.000 0.274 264 L C 0.616 177.523 176.870 0.062 0.000 1.205 264 L CA 0.193 55.067 54.840 0.057 0.000 0.907 264 L CB 0.228 42.335 42.059 0.081 0.000 1.153 264 L HN 0.189 nan 8.230 nan 0.000 0.490 265 K N 1.707 122.140 120.400 0.054 0.000 2.155 265 K HA 0.296 4.616 4.320 0.001 0.000 0.237 265 K C 1.119 177.755 176.600 0.059 0.000 1.040 265 K CA 0.131 56.449 56.287 0.052 0.000 0.912 265 K CB 0.342 32.866 32.500 0.041 0.000 1.137 265 K HN 0.779 nan 8.250 nan 0.000 0.498 266 G N 0.460 109.292 108.800 0.054 0.000 2.244 266 G HA2 -0.273 3.688 3.960 0.001 0.000 0.274 266 G HA3 -0.273 3.688 3.960 0.001 0.000 0.274 266 G C -0.242 174.699 174.900 0.068 0.000 1.002 266 G CA 0.543 45.675 45.100 0.054 0.000 0.740 266 G HN 0.372 nan 8.290 nan 0.000 0.516 267 L N 0.414 121.689 121.223 0.087 0.000 2.292 267 L HA 0.860 5.200 4.340 0.001 0.000 0.284 267 L C 0.494 177.450 176.870 0.143 0.000 1.065 267 L CA -0.560 54.353 54.840 0.120 0.000 0.806 267 L CB 0.715 42.862 42.059 0.147 0.000 1.175 267 L HN 0.513 nan 8.230 nan 0.000 0.431 268 R N 2.887 123.481 120.500 0.156 0.000 2.664 268 R HA 0.592 4.933 4.340 0.001 0.000 0.266 268 R C -2.970 173.334 176.300 0.008 0.000 1.046 268 R CA -1.846 54.326 56.100 0.119 0.000 0.885 268 R CB 0.263 30.589 30.300 0.044 0.000 1.254 268 R HN 0.237 nan 8.270 nan 0.000 0.465 269 P HA -0.098 nan 4.420 nan 0.000 0.269 269 P C -0.578 176.557 177.300 -0.276 0.000 1.211 269 P CA -0.030 62.731 63.100 -0.565 0.000 0.781 269 P CB 0.493 31.932 31.700 -0.435 0.000 0.877 270 M N 1.889 121.326 119.600 -0.271 0.000 2.283 270 M HA 0.447 4.927 4.480 0.001 0.000 0.314 270 M C -0.210 176.013 176.300 -0.128 0.000 1.153 270 M CA 0.142 55.352 55.300 -0.150 0.000 1.084 270 M CB 1.076 33.602 32.600 -0.123 0.000 1.468 270 M HN 0.442 nan 8.290 nan 0.000 0.474 271 T N -0.508 113.993 114.554 -0.089 0.000 2.865 271 T HA 0.517 4.868 4.350 0.001 0.000 0.294 271 T C 0.706 175.376 174.700 -0.051 0.000 1.119 271 T CA -0.418 61.641 62.100 -0.069 0.000 1.007 271 T CB 1.229 70.065 68.868 -0.054 0.000 1.225 271 T HN 0.756 nan 8.240 nan 0.000 0.515 272 G N -0.023 108.754 108.800 -0.038 0.000 2.586 272 G HA2 -0.077 3.883 3.960 0.001 0.000 0.215 272 G HA3 -0.077 3.883 3.960 0.001 0.000 0.215 272 G C 1.133 176.025 174.900 -0.013 0.000 1.128 272 G CA 0.395 45.483 45.100 -0.020 0.000 0.774 272 G HN 0.738 nan 8.290 nan 0.000 0.543 273 K N 0.170 120.557 120.400 -0.021 0.000 2.361 273 K HA 0.072 4.393 4.320 0.001 0.000 0.196 273 K C 1.420 178.007 176.600 -0.021 0.000 1.039 273 K CA 0.636 56.913 56.287 -0.018 0.000 1.001 273 K CB 0.336 32.825 32.500 -0.019 0.000 0.795 273 K HN 0.147 nan 8.250 nan 0.000 0.495 274 D N -0.076 120.307 120.400 -0.029 0.000 2.350 274 D HA -0.035 4.606 4.640 0.001 0.000 0.213 274 D C 1.525 177.809 176.300 -0.027 0.000 1.031 274 D CA 0.298 54.277 54.000 -0.036 0.000 0.861 274 D CB 0.380 41.148 40.800 -0.053 0.000 0.926 274 D HN -0.088 nan 8.370 nan 0.000 0.520 275 V N 1.445 121.361 119.914 0.004 0.000 2.214 275 V HA -0.321 3.799 4.120 0.001 0.000 0.247 275 V C 2.490 178.591 176.094 0.013 0.000 1.051 275 V CA 1.920 64.265 62.300 0.075 0.000 1.003 275 V CB -0.802 31.085 31.823 0.106 0.000 0.635 275 V HN 0.172 nan 8.190 nan 0.000 0.447 276 S N -0.322 115.366 115.700 -0.019 0.000 2.407 276 S HA -0.343 4.128 4.470 0.001 0.000 0.244 276 S C 1.940 176.477 174.600 -0.104 0.000 1.077 276 S CA 2.491 60.651 58.200 -0.068 0.000 1.159 276 S CB -0.810 62.361 63.200 -0.049 0.000 1.045 276 S HN 0.731 nan 8.310 nan 0.000 0.438 277 T N 2.213 116.723 114.554 -0.074 0.000 2.545 277 T HA -0.111 4.239 4.350 0.001 0.000 0.261 277 T C 1.978 176.615 174.700 -0.105 0.000 1.097 277 T CA 1.678 63.733 62.100 -0.075 0.000 1.189 277 T CB -0.766 68.074 68.868 -0.046 0.000 0.863 277 T HN 0.208 nan 8.240 nan 0.000 0.405 278 V N 1.848 121.696 119.914 -0.110 0.000 2.313 278 V HA -0.204 3.916 4.120 0.001 0.000 0.253 278 V C 2.481 178.426 176.094 -0.249 0.000 1.070 278 V CA 1.771 63.969 62.300 -0.170 0.000 1.057 278 V CB -0.887 30.794 31.823 -0.237 0.000 0.653 278 V HN 0.323 nan 8.190 nan 0.000 0.450 279 L N 0.237 121.238 121.223 -0.370 0.000 2.043 279 L HA -0.175 4.166 4.340 0.001 0.000 0.212 279 L C 2.491 179.109 176.870 -0.420 0.000 1.075 279 L CA 2.384 56.815 54.840 -0.681 0.000 0.752 279 L CB -0.693 40.937 42.059 -0.714 0.000 0.891 279 L HN 0.336 nan 8.230 nan 0.000 0.432 280 S N -0.650 114.874 115.700 -0.293 0.000 2.368 280 S HA -0.144 4.326 4.470 0.001 0.000 0.224 280 S C 1.785 176.377 174.600 -0.014 0.000 1.029 280 S CA 1.294 59.394 58.200 -0.167 0.000 0.988 280 S CB -0.595 62.534 63.200 -0.118 0.000 0.838 280 S HN 0.472 nan 8.310 nan 0.000 0.462 281 L N 1.925 123.143 121.223 -0.009 0.000 2.012 281 L HA -0.044 4.296 4.340 0.001 0.000 0.210 281 L C 2.074 179.018 176.870 0.123 0.000 1.073 281 L CA 1.555 56.440 54.840 0.075 0.000 0.748 281 L CB -0.943 41.160 42.059 0.074 0.000 0.891 281 L HN 0.279 nan 8.230 nan 0.000 0.431 282 L N -1.227 120.057 121.223 0.102 0.000 1.989 282 L HA -0.242 4.099 4.340 0.001 0.000 0.211 282 L C 2.348 179.325 176.870 0.180 0.000 1.071 282 L CA 1.857 56.804 54.840 0.179 0.000 0.749 282 L CB -1.131 40.980 42.059 0.087 0.000 0.890 282 L HN 0.323 nan 8.230 nan 0.000 0.431 283 Y N 0.160 120.414 120.300 -0.076 0.000 2.365 283 Y HA -0.283 4.268 4.550 0.001 0.000 0.287 283 Y C 2.660 178.519 175.900 -0.069 0.000 1.162 283 Y CA 1.939 59.995 58.100 -0.073 0.000 1.260 283 Y CB -0.393 38.016 38.460 -0.084 0.000 0.976 283 Y HN 0.324 nan 8.280 nan 0.000 0.548 284 K N -1.864 118.595 120.400 0.099 0.000 2.323 284 K HA -0.104 4.216 4.320 0.001 0.000 0.197 284 K C 1.791 178.258 176.600 -0.223 0.000 1.043 284 K CA 0.253 56.548 56.287 0.013 0.000 0.997 284 K CB -0.142 32.434 32.500 0.126 0.000 0.807 284 K HN 0.254 nan 8.250 nan 0.000 0.497 285 Y N 1.854 121.936 120.300 -0.363 0.000 2.206 285 Y HA -0.078 4.473 4.550 0.001 0.000 0.292 285 Y C 1.733 177.272 175.900 -0.602 0.000 1.123 285 Y CA 1.506 59.231 58.100 -0.624 0.000 1.142 285 Y CB 0.062 38.355 38.460 -0.277 0.000 1.006 285 Y HN 0.071 nan 8.280 nan 0.000 0.518 286 Q N -0.193 119.348 119.800 -0.431 0.000 2.364 286 Q HA -0.221 4.119 4.340 0.001 0.000 0.209 286 Q C 1.741 177.364 176.000 -0.629 0.000 0.977 286 Q CA 1.304 56.788 55.803 -0.532 0.000 0.885 286 Q CB -0.192 28.473 28.738 -0.122 0.000 0.941 286 Q HN 0.377 nan 8.270 nan 0.000 0.464 287 E N 1.634 121.541 120.200 -0.488 0.000 2.208 287 E HA -0.231 4.120 4.350 0.001 0.000 0.202 287 E C 1.646 177.995 176.600 -0.418 0.000 1.014 287 E CA 1.437 57.623 56.400 -0.358 0.000 0.819 287 E CB -0.103 29.438 29.700 -0.264 0.000 0.735 287 E HN 0.453 nan 8.360 nan 0.000 0.469 288 R N -0.579 119.494 120.500 -0.713 0.000 2.323 288 R HA 0.033 4.374 4.340 0.001 0.000 0.198 288 R C -0.076 175.929 176.300 -0.492 0.000 0.988 288 R CA 0.134 55.855 56.100 -0.631 0.000 1.041 288 R CB -0.235 29.618 30.300 -0.745 0.000 0.926 288 R HN 0.067 nan 8.270 nan 0.000 0.476 289 F N 0.306 120.157 119.950 -0.165 0.000 2.497 289 F HA 0.277 4.804 4.527 0.000 0.000 0.331 289 F C 0.697 176.450 175.800 -0.079 0.000 1.060 289 F CA -1.483 56.449 58.000 -0.114 0.000 0.989 289 F CB 1.459 40.386 39.000 -0.122 0.000 1.245 289 F HN -0.204 nan 8.300 nan 0.000 0.486 290 D N 0.712 121.206 120.400 0.157 0.000 2.305 290 D HA 0.114 4.754 4.640 0.001 0.000 0.206 290 D C -0.104 176.240 176.300 0.074 0.000 0.974 290 D CA 1.122 55.172 54.000 0.084 0.000 0.871 290 D CB 0.750 41.598 40.800 0.079 0.000 0.947 290 D HN 0.272 nan 8.370 nan 0.000 0.516 291 I N 0.764 121.379 120.570 0.074 0.000 2.548 291 I HA 0.290 4.460 4.170 0.001 0.000 0.287 291 I C -1.055 175.102 176.117 0.066 0.000 1.103 291 I CA -0.759 60.578 61.300 0.061 0.000 1.049 291 I CB 1.488 39.486 38.000 -0.003 0.000 1.232 291 I HN -0.208 nan 8.210 nan 0.000 0.429 292 V N 3.236 123.196 119.914 0.076 0.000 3.105 292 V HA 0.636 4.756 4.120 0.001 0.000 0.311 292 V C -1.248 174.864 176.094 0.030 0.000 1.282 292 V CA -0.567 61.769 62.300 0.061 0.000 1.065 292 V CB 1.788 33.623 31.823 0.020 0.000 1.136 292 V HN 0.850 nan 8.190 nan 0.000 0.469 293 Q N -0.103 119.671 119.800 -0.044 0.000 2.345 293 Q HA 0.697 5.037 4.340 0.001 0.000 0.268 293 Q C -2.071 173.791 176.000 -0.231 0.000 1.054 293 Q CA -0.883 54.820 55.803 -0.166 0.000 0.835 293 Q CB 2.099 30.638 28.738 -0.331 0.000 1.339 293 Q HN 0.753 nan 8.270 nan 0.000 0.447 294 L N 3.720 124.794 121.223 -0.248 0.000 2.318 294 L HA 0.452 4.793 4.340 0.001 0.000 0.277 294 L C -1.363 175.512 176.870 0.009 0.000 1.008 294 L CA 0.023 54.807 54.840 -0.092 0.000 0.846 294 L CB 0.804 42.815 42.059 -0.079 0.000 1.220 294 L HN 0.524 nan 8.230 nan 0.000 0.423 295 F N 0.556 120.621 119.950 0.192 0.000 2.378 295 F HA 0.649 5.177 4.527 0.001 0.000 0.325 295 F C 1.240 177.150 175.800 0.183 0.000 1.097 295 F CA -0.663 57.474 58.000 0.228 0.000 1.079 295 F CB 1.091 40.276 39.000 0.309 0.000 1.240 295 F HN 0.459 nan 8.300 nan 0.000 0.519 296 T N -2.530 112.244 114.554 0.368 0.000 2.852 296 T HA 0.301 4.652 4.350 0.001 0.000 0.281 296 T C 0.825 175.662 174.700 0.228 0.000 0.993 296 T CA -0.634 61.598 62.100 0.221 0.000 0.933 296 T CB 0.988 69.957 68.868 0.169 0.000 1.187 296 T HN 0.644 nan 8.240 nan 0.000 0.559 297 E N -0.019 120.264 120.200 0.138 0.000 2.072 297 E HA -0.120 4.231 4.350 0.001 0.000 0.190 297 E C 2.056 178.765 176.600 0.181 0.000 0.982 297 E CA 0.835 57.317 56.400 0.136 0.000 0.803 297 E CB -0.033 29.707 29.700 0.066 0.000 0.755 297 E HN 0.829 nan 8.360 nan 0.000 0.453 298 E N 0.924 121.216 120.200 0.154 0.000 2.150 298 E HA -0.205 4.145 4.350 0.001 0.000 0.193 298 E C 1.749 178.475 176.600 0.209 0.000 0.985 298 E CA 0.825 57.314 56.400 0.147 0.000 0.814 298 E CB 0.207 29.968 29.700 0.102 0.000 0.752 298 E HN 0.231 nan 8.360 nan 0.000 0.466 299 E N -0.214 120.161 120.200 0.291 0.000 2.001 299 E HA -0.167 4.183 4.350 0.001 0.000 0.193 299 E C 1.803 178.757 176.600 0.590 0.000 0.994 299 E CA 0.964 57.623 56.400 0.431 0.000 0.815 299 E CB -0.264 29.767 29.700 0.552 0.000 0.770 299 E HN 0.191 nan 8.360 nan 0.000 0.453 300 F N 2.302 122.510 119.950 0.429 0.000 2.063 300 F HA -0.341 4.187 4.527 0.001 0.000 0.298 300 F C 2.313 178.226 175.800 0.188 0.000 1.105 300 F CA 2.057 60.160 58.000 0.170 0.000 1.215 300 F CB -0.306 38.651 39.000 -0.072 0.000 0.972 300 F HN -0.109 nan 8.300 nan 0.000 0.483 301 K N -1.011 119.518 120.400 0.216 0.000 2.034 301 K HA -0.356 3.965 4.320 0.001 0.000 0.214 301 K C 2.219 178.885 176.600 0.110 0.000 1.051 301 K CA 2.122 58.466 56.287 0.096 0.000 0.931 301 K CB -0.668 31.905 32.500 0.120 0.000 0.715 301 K HN 0.478 nan 8.250 nan 0.000 0.446 302 H N -0.881 118.231 119.070 0.070 0.000 2.265 302 H HA -0.182 4.374 4.556 0.001 0.000 0.295 302 H C 1.705 177.106 175.328 0.121 0.000 1.084 302 H CA 2.721 58.772 56.048 0.005 0.000 1.261 302 H CB -0.596 29.052 29.762 -0.189 0.000 1.360 302 H HN 0.384 nan 8.280 nan 0.000 0.487 303 W N -0.574 120.858 121.300 0.221 0.000 2.421 303 W HA -0.139 4.522 4.660 0.001 0.000 0.270 303 W C 1.941 178.700 176.519 0.400 0.000 1.233 303 W CA 0.426 57.959 57.345 0.312 0.000 1.226 303 W CB 0.183 29.897 29.460 0.424 0.000 1.121 303 W HN 0.306 nan 8.180 nan 0.000 0.579 304 M N -1.727 118.014 119.600 0.235 0.000 2.571 304 M HA 0.161 4.641 4.480 0.001 0.000 0.259 304 M C 1.565 177.883 176.300 0.030 0.000 1.205 304 M CA 1.030 56.373 55.300 0.072 0.000 1.138 304 M CB -0.653 31.733 32.600 -0.357 0.000 1.329 304 M HN 0.076 nan 8.290 nan 0.000 0.503 305 L N -0.562 120.665 121.223 0.007 0.000 2.470 305 L HA 0.402 4.743 4.340 0.001 0.000 0.219 305 L C 0.949 177.787 176.870 -0.053 0.000 1.071 305 L CA 0.289 55.106 54.840 -0.039 0.000 0.850 305 L CB 0.058 42.096 42.059 -0.036 0.000 1.040 305 L HN 0.427 nan 8.230 nan 0.000 0.475 306 G N -1.046 107.743 108.800 -0.019 0.000 2.612 306 G HA2 -0.256 3.704 3.960 0.001 0.000 0.686 306 G HA3 -0.256 3.704 3.960 0.001 0.000 0.686 306 G C 0.361 175.310 174.900 0.081 0.000 1.274 306 G CA 0.060 45.134 45.100 -0.042 0.000 0.849 306 G HN 0.360 nan 8.290 nan 0.000 0.595 307 H N 0.367 119.460 119.070 0.038 0.000 2.346 307 H HA -0.206 4.351 4.556 0.002 0.000 0.285 307 H C 0.795 176.179 175.328 0.092 0.000 1.123 307 H CA 2.855 58.972 56.048 0.115 0.000 1.182 307 H CB 0.280 30.083 29.762 0.069 0.000 1.351 307 H HN 0.843 nan 8.280 nan 0.000 0.475 308 D N -2.504 117.868 120.400 -0.046 0.000 2.654 308 D HA 0.004 4.645 4.640 0.001 0.000 0.231 308 D C 0.627 176.881 176.300 -0.077 0.000 1.239 308 D CA -0.018 53.903 54.000 -0.131 0.000 0.790 308 D CB 1.046 41.663 40.800 -0.305 0.000 1.480 308 D HN 0.392 nan 8.370 nan 0.000 0.442 309 E N 1.447 121.611 120.200 -0.060 0.000 2.076 309 E HA -0.149 4.201 4.350 0.001 0.000 0.190 309 E C 0.972 177.539 176.600 -0.054 0.000 0.979 309 E CA 0.459 56.828 56.400 -0.051 0.000 0.807 309 E CB -0.374 29.303 29.700 -0.039 0.000 0.761 309 E HN 0.499 nan 8.360 nan 0.000 0.454 310 N N 0.261 118.926 118.700 -0.058 0.000 2.666 310 N HA -0.045 4.696 4.740 0.001 0.000 0.194 310 N C -0.806 174.675 175.510 -0.048 0.000 1.220 310 N CA 0.125 53.145 53.050 -0.049 0.000 0.928 310 N CB 0.230 38.686 38.487 -0.051 0.000 0.997 310 N HN -0.021 nan 8.380 nan 0.000 0.447 311 S N 0.382 116.049 115.700 -0.054 0.000 2.609 311 S HA 0.082 4.552 4.470 0.001 0.000 0.250 311 S C -1.429 173.147 174.600 -0.040 0.000 1.112 311 S CA -0.897 57.279 58.200 -0.040 0.000 1.102 311 S CB 1.318 64.494 63.200 -0.039 0.000 1.124 311 S HN 0.126 nan 8.310 nan 0.000 0.460 312 D N 2.840 123.218 120.400 -0.036 0.000 2.629 312 D HA 0.024 4.665 4.640 0.001 0.000 0.228 312 D C 0.413 176.675 176.300 -0.062 0.000 1.127 312 D CA 1.051 55.022 54.000 -0.048 0.000 0.855 312 D CB 0.595 41.379 40.800 -0.027 0.000 1.180 312 D HN 0.417 nan 8.370 nan 0.000 0.484 313 S N 1.956 117.592 115.700 -0.107 0.000 2.537 313 S HA 0.173 4.644 4.470 0.001 0.000 0.275 313 S C 0.758 175.248 174.600 -0.184 0.000 1.272 313 S CA -0.652 57.452 58.200 -0.160 0.000 1.050 313 S CB 0.648 63.698 63.200 -0.251 0.000 0.961 313 S HN 0.290 nan 8.310 nan 0.000 0.496 314 N N 2.971 121.574 118.700 -0.163 0.000 2.280 314 N HA 0.195 4.936 4.740 0.001 0.000 0.192 314 N C 0.905 176.292 175.510 -0.205 0.000 1.109 314 N CA 0.192 53.148 53.050 -0.157 0.000 0.855 314 N CB 0.351 38.798 38.487 -0.067 0.000 0.974 314 N HN 0.417 nan 8.380 nan 0.000 0.482 315 V N -1.076 118.661 119.914 -0.295 0.000 2.599 315 V HA 0.208 4.328 4.120 0.001 0.000 0.237 315 V C 0.586 176.393 176.094 -0.478 0.000 1.081 315 V CA 0.368 62.456 62.300 -0.353 0.000 1.107 315 V CB 0.355 31.854 31.823 -0.540 0.000 0.808 315 V HN -0.010 nan 8.190 nan 0.000 0.486 316 V N 2.292 121.797 119.914 -0.682 0.000 2.427 316 V HA 0.491 4.611 4.120 0.001 0.000 0.286 316 V C -0.780 175.142 176.094 -0.286 0.000 1.034 316 V CA -0.523 61.502 62.300 -0.458 0.000 0.893 316 V CB 1.385 32.924 31.823 -0.475 0.000 0.982 316 V HN 0.280 nan 8.190 nan 0.000 0.452 317 K N 4.658 124.907 120.400 -0.252 0.000 2.292 317 K HA 0.634 4.954 4.320 0.001 0.000 0.257 317 K C -0.859 175.652 176.600 -0.149 0.000 0.940 317 K CA -0.312 55.816 56.287 -0.265 0.000 0.811 317 K CB 1.939 34.217 32.500 -0.370 0.000 1.120 317 K HN 0.691 nan 8.250 nan 0.000 0.428 318 S N 1.789 117.447 115.700 -0.071 0.000 2.568 318 S HA 0.723 5.194 4.470 0.001 0.000 0.293 318 S C -1.343 173.215 174.600 -0.070 0.000 1.089 318 S CA -0.662 57.570 58.200 0.053 0.000 0.945 318 S CB 0.944 64.177 63.200 0.053 0.000 1.077 318 S HN 0.412 nan 8.310 nan 0.000 0.485 319 Y N -0.009 120.164 120.300 -0.212 0.000 2.562 319 Y HA 0.616 5.167 4.550 0.001 0.000 0.345 319 Y C -0.235 175.490 175.900 -0.290 0.000 1.045 319 Y CA -1.031 56.874 58.100 -0.324 0.000 1.028 319 Y CB 1.515 39.644 38.460 -0.552 0.000 1.297 319 Y HN 0.551 nan 8.280 nan 0.000 0.463 320 V N -0.811 119.096 119.914 -0.011 0.000 3.074 320 V HA 0.952 5.072 4.120 0.001 0.000 0.314 320 V C -1.384 174.730 176.094 0.034 0.000 1.117 320 V CA -1.084 61.230 62.300 0.022 0.000 1.014 320 V CB 1.827 33.658 31.823 0.013 0.000 1.057 320 V HN 0.466 nan 8.190 nan 0.000 0.438 321 V N 2.207 122.157 119.914 0.060 0.000 2.531 321 V HA 0.577 4.697 4.120 0.001 0.000 0.301 321 V C -0.365 175.767 176.094 0.063 0.000 1.034 321 V CA -0.378 61.965 62.300 0.071 0.000 0.865 321 V CB 1.485 33.364 31.823 0.092 0.000 0.995 321 V HN 1.113 nan 8.190 nan 0.000 0.424 322 E N 2.589 122.820 120.200 0.052 0.000 2.221 322 E HA 0.577 4.928 4.350 0.001 0.000 0.268 322 E C -1.113 175.513 176.600 0.043 0.000 0.933 322 E CA -0.943 55.483 56.400 0.042 0.000 0.809 322 E CB 1.695 31.414 29.700 0.031 0.000 1.190 322 E HN 0.777 nan 8.360 nan 0.000 0.406 323 D N 0.933 121.357 120.400 0.038 0.000 2.496 323 D HA 0.035 4.675 4.640 0.001 0.000 0.283 323 D C 0.430 176.748 176.300 0.029 0.000 1.214 323 D CA -0.475 53.546 54.000 0.036 0.000 1.089 323 D CB 0.211 41.032 40.800 0.035 0.000 1.141 323 D HN 0.361 nan 8.370 nan 0.000 0.580 324 E N -1.129 119.086 120.200 0.026 0.000 2.347 324 E HA -0.013 4.338 4.350 0.001 0.000 0.196 324 E C 0.918 177.529 176.600 0.018 0.000 1.008 324 E CA 0.629 57.042 56.400 0.021 0.000 0.852 324 E CB -0.231 29.481 29.700 0.019 0.000 0.783 324 E HN 0.315 nan 8.360 nan 0.000 0.505 325 N N -0.299 118.412 118.700 0.018 0.000 2.299 325 N HA 0.070 4.811 4.740 0.001 0.000 0.187 325 N C 0.709 176.228 175.510 0.014 0.000 1.099 325 N CA 0.846 53.905 53.050 0.015 0.000 0.867 325 N CB 1.236 39.731 38.487 0.015 0.000 0.974 325 N HN 0.240 nan 8.380 nan 0.000 0.477 326 G N 1.363 110.173 108.800 0.017 0.000 2.142 326 G HA2 -0.225 3.735 3.960 0.001 0.000 0.225 326 G HA3 -0.225 3.735 3.960 0.001 0.000 0.225 326 G C -0.212 174.697 174.900 0.015 0.000 1.015 326 G CA -0.340 44.769 45.100 0.015 0.000 0.716 326 G HN 0.268 nan 8.290 nan 0.000 0.508 327 I N 0.747 121.329 120.570 0.020 0.000 2.412 327 I HA 0.431 4.602 4.170 0.001 0.000 0.296 327 I C 0.820 176.956 176.117 0.031 0.000 0.987 327 I CA -1.190 60.124 61.300 0.022 0.000 1.180 327 I CB 1.603 39.617 38.000 0.024 0.000 1.340 327 I HN -0.028 nan 8.210 nan 0.000 0.455 328 I N 5.351 125.939 120.570 0.030 0.000 2.436 328 I HA 0.026 4.196 4.170 0.001 0.000 0.289 328 I C 1.291 177.447 176.117 0.065 0.000 1.083 328 I CA 0.285 61.610 61.300 0.042 0.000 1.372 328 I CB 0.885 38.899 38.000 0.024 0.000 1.408 328 I HN 0.736 nan 8.210 nan 0.000 0.516 329 T N 0.237 114.840 114.554 0.083 0.000 2.969 329 T HA 0.229 4.580 4.350 0.001 0.000 0.250 329 T C 0.380 175.161 174.700 0.136 0.000 1.021 329 T CA -0.102 62.060 62.100 0.104 0.000 1.003 329 T CB 0.407 69.331 68.868 0.093 0.000 1.040 329 T HN 0.450 nan 8.240 nan 0.000 0.492 330 D N -0.104 120.382 120.400 0.143 0.000 2.579 330 D HA 0.552 5.192 4.640 0.001 0.000 0.257 330 D C -1.614 174.832 176.300 0.243 0.000 1.176 330 D CA -0.440 53.667 54.000 0.179 0.000 0.914 330 D CB 2.483 43.377 40.800 0.157 0.000 1.431 330 D HN 0.366 nan 8.370 nan 0.000 0.454 331 Y N 0.010 120.357 120.300 0.078 0.000 2.661 331 Y HA 0.480 5.030 4.550 0.001 0.000 0.339 331 Y C -2.429 173.578 175.900 0.178 0.000 1.186 331 Y CA -1.260 56.840 58.100 -0.001 0.000 1.137 331 Y CB 0.607 39.091 38.460 0.040 0.000 1.354 331 Y HN 0.407 nan 8.280 nan 0.000 0.469 332 F N 1.091 120.890 119.950 -0.251 0.000 2.686 332 F HA 0.932 5.460 4.527 0.001 0.000 0.311 332 F C -1.318 174.449 175.800 -0.056 0.000 1.128 332 F CA -0.609 57.203 58.000 -0.313 0.000 0.946 332 F CB 1.442 40.411 39.000 -0.051 0.000 1.336 332 F HN 0.828 nan 8.300 nan 0.000 0.457 333 S N 0.349 116.296 115.700 0.411 0.000 2.651 333 S HA 0.927 5.397 4.470 0.001 0.000 0.279 333 S C -1.806 173.133 174.600 0.565 0.000 1.148 333 S CA -0.764 57.685 58.200 0.415 0.000 0.837 333 S CB 2.444 65.912 63.200 0.446 0.000 1.138 333 S HN 1.678 nan 8.310 nan 0.000 0.478 334 Y N -2.037 118.574 120.300 0.518 0.000 2.620 334 Y HA 0.702 5.252 4.550 0.001 0.000 0.331 334 Y C -1.421 174.620 175.900 0.235 0.000 1.173 334 Y CA -1.901 56.420 58.100 0.368 0.000 1.076 334 Y CB -0.126 38.486 38.460 0.254 0.000 1.336 334 Y HN 0.963 nan 8.280 nan 0.000 0.459 335 Y N 0.873 121.343 120.300 0.283 0.000 2.528 335 Y HA 0.909 5.459 4.550 0.000 0.000 0.335 335 Y C -1.492 174.489 175.900 0.135 0.000 1.093 335 Y CA -2.001 56.147 58.100 0.080 0.000 1.134 335 Y CB 1.483 39.919 38.460 -0.040 0.000 1.253 335 Y HN 0.660 nan 8.280 nan 0.000 0.478 336 L N 3.621 124.971 121.223 0.213 0.000 2.322 336 L HA 0.584 4.924 4.340 0.001 0.000 0.281 336 L C -1.221 175.744 176.870 0.159 0.000 1.014 336 L CA -0.931 53.963 54.840 0.090 0.000 0.815 336 L CB 1.820 43.865 42.059 -0.023 0.000 1.247 336 L HN 0.696 nan 8.230 nan 0.000 0.421 337 L N 6.164 127.423 121.223 0.060 0.000 2.588 337 L HA 0.447 4.788 4.340 0.001 0.000 0.256 337 L C -2.511 174.260 176.870 -0.164 0.000 1.083 337 L CA -0.918 53.840 54.840 -0.137 0.000 0.909 337 L CB 1.288 43.224 42.059 -0.204 0.000 1.121 337 L HN 0.227 nan 8.230 nan 0.000 0.470 338 P HA 0.228 nan 4.420 nan 0.000 0.274 338 P C -0.721 176.458 177.300 -0.202 0.000 1.260 338 P CA -0.001 63.002 63.100 -0.163 0.000 0.793 338 P CB 0.789 32.448 31.700 -0.069 0.000 1.048 339 F N -1.452 118.464 119.950 -0.056 0.000 2.572 339 F HA 0.454 4.982 4.527 0.001 0.000 0.342 339 F C 0.882 176.699 175.800 0.028 0.000 1.064 339 F CA -0.422 57.556 58.000 -0.036 0.000 1.008 339 F CB 1.395 40.401 39.000 0.010 0.000 1.303 339 F HN 0.076 nan 8.300 nan 0.000 0.492 340 T N 1.550 116.291 114.554 0.313 0.000 2.807 340 T HA 0.519 4.869 4.350 0.001 0.000 0.279 340 T C -1.175 173.523 174.700 -0.002 0.000 0.993 340 T CA -0.486 61.706 62.100 0.153 0.000 0.970 340 T CB 1.286 70.268 68.868 0.190 0.000 0.950 340 T HN 0.221 nan 8.240 nan 0.000 0.441 341 V N 6.352 126.236 119.914 -0.050 0.000 2.348 341 V HA 0.300 4.420 4.120 0.001 0.000 0.270 341 V C 1.077 177.071 176.094 -0.166 0.000 1.037 341 V CA -0.332 61.840 62.300 -0.213 0.000 0.872 341 V CB 0.471 32.224 31.823 -0.116 0.000 1.002 341 V HN 0.802 nan 8.190 nan 0.000 0.464 342 L N 2.863 123.943 121.223 -0.238 0.000 1.851 342 L HA 0.091 4.431 4.340 0.001 0.000 0.228 342 L C 1.058 177.855 176.870 -0.122 0.000 1.095 342 L CA 0.512 55.263 54.840 -0.149 0.000 1.147 342 L CB -0.260 41.701 42.059 -0.163 0.000 1.019 342 L HN 0.541 nan 8.230 nan 0.000 0.580 343 D N 1.949 122.272 120.400 -0.128 0.000 2.738 343 D HA -0.023 4.617 4.640 0.001 0.000 0.226 343 D C -0.340 175.895 176.300 -0.109 0.000 1.070 343 D CA 0.546 54.485 54.000 -0.101 0.000 1.153 343 D CB -0.999 39.745 40.800 -0.093 0.000 1.141 343 D HN 0.237 nan 8.370 nan 0.000 0.459 344 N N 0.106 118.743 118.700 -0.105 0.000 2.284 344 N HA 0.325 5.066 4.740 0.001 0.000 0.300 344 N C -0.148 175.298 175.510 -0.108 0.000 1.047 344 N CA -0.508 52.476 53.050 -0.110 0.000 0.821 344 N CB 1.961 40.387 38.487 -0.101 0.000 1.337 344 N HN 0.021 nan 8.380 nan 0.000 0.482 345 A N 2.449 125.194 122.820 -0.124 0.000 2.275 345 A HA 0.069 4.389 4.320 0.001 0.000 0.212 345 A C 1.431 178.911 177.584 -0.173 0.000 1.201 345 A CA 0.571 52.535 52.037 -0.120 0.000 0.843 345 A CB 0.222 19.163 19.000 -0.098 0.000 0.873 345 A HN 0.718 nan 8.150 nan 0.000 0.492 346 Q N -0.348 119.281 119.800 -0.284 0.000 2.525 346 Q HA 0.179 4.519 4.340 0.001 0.000 0.203 346 Q C 0.138 175.846 176.000 -0.487 0.000 0.947 346 Q CA 0.789 56.290 55.803 -0.503 0.000 0.881 346 Q CB 0.368 28.554 28.738 -0.920 0.000 1.049 346 Q HN 0.816 nan 8.270 nan 0.000 0.600 347 H N -1.146 117.895 119.070 -0.047 0.000 2.894 347 H HA 0.415 4.972 4.556 0.001 0.000 0.368 347 H C -1.054 174.249 175.328 -0.042 0.000 1.181 347 H CA -0.522 55.504 56.048 -0.037 0.000 1.146 347 H CB 1.596 31.337 29.762 -0.035 0.000 1.839 347 H HN 0.180 nan 8.280 nan 0.000 0.557 348 D N -0.924 119.546 120.400 0.116 0.000 2.837 348 D HA 0.209 4.850 4.640 0.001 0.000 0.340 348 D C -0.359 175.982 176.300 0.070 0.000 1.451 348 D CA -0.299 53.737 54.000 0.060 0.000 0.798 348 D CB 0.858 41.680 40.800 0.037 0.000 1.169 348 D HN 0.555 nan 8.370 nan 0.000 0.449 349 E N 0.550 120.795 120.200 0.073 0.000 2.415 349 E HA 0.320 4.670 4.350 0.001 0.000 0.302 349 E C -2.099 174.514 176.600 0.023 0.000 0.907 349 E CA -0.804 55.631 56.400 0.060 0.000 0.798 349 E CB 1.399 31.126 29.700 0.046 0.000 1.315 349 E HN 0.117 nan 8.360 nan 0.000 0.396 350 L N 4.103 125.358 121.223 0.054 0.000 2.280 350 L HA 0.697 5.038 4.340 0.001 0.000 0.287 350 L C 0.139 176.987 176.870 -0.036 0.000 1.023 350 L CA -0.053 54.787 54.840 0.001 0.000 0.819 350 L CB 1.384 43.493 42.059 0.084 0.000 1.212 350 L HN 0.594 nan 8.230 nan 0.000 0.420 351 G N 6.383 115.128 108.800 -0.092 0.000 2.378 351 G HA2 0.496 4.457 3.960 0.001 0.000 0.255 351 G HA3 0.496 4.457 3.960 0.001 0.000 0.255 351 G C -0.547 174.236 174.900 -0.195 0.000 1.270 351 G CA -0.240 44.793 45.100 -0.111 0.000 0.876 351 G HN 0.614 nan 8.290 nan 0.000 0.521 352 I N 0.893 121.321 120.570 -0.238 0.000 2.686 352 I HA 0.593 4.763 4.170 0.001 0.000 0.295 352 I C -0.137 175.691 176.117 -0.482 0.000 1.114 352 I CA -1.035 60.021 61.300 -0.407 0.000 1.038 352 I CB 2.498 40.223 38.000 -0.457 0.000 1.238 352 I HN 0.607 nan 8.210 nan 0.000 0.420 353 A N 4.883 127.225 122.820 -0.798 0.000 2.374 353 A HA 0.800 5.121 4.320 0.001 0.000 0.305 353 A C -1.851 174.999 177.584 -1.222 0.000 1.053 353 A CA -0.348 51.145 52.037 -0.907 0.000 0.726 353 A CB 0.975 19.279 19.000 -1.159 0.000 1.229 353 A HN 0.538 nan 8.150 nan 0.000 0.431 354 Y N 1.558 121.333 120.300 -0.876 0.000 2.331 354 Y HA 0.481 5.032 4.550 0.000 0.000 0.338 354 Y C 0.193 175.902 175.900 -0.318 0.000 0.992 354 Y CA -0.986 56.683 58.100 -0.719 0.000 1.121 354 Y CB 1.563 39.340 38.460 -1.138 0.000 1.184 354 Y HN 0.619 nan 8.280 nan 0.000 0.469 355 L N 4.504 125.854 121.223 0.212 0.000 2.513 355 L HA 0.060 4.400 4.340 0.001 0.000 0.272 355 L C -0.317 176.858 176.870 0.508 0.000 1.187 355 L CA 0.444 55.584 54.840 0.500 0.000 0.895 355 L CB -0.480 41.891 42.059 0.522 0.000 1.147 355 L HN 0.622 nan 8.230 nan 0.000 0.483 356 F N 4.985 125.155 119.950 0.367 0.000 2.705 356 F HA 0.364 4.891 4.527 0.000 0.000 0.163 356 F C 0.119 175.958 175.800 0.065 0.000 1.132 356 F CA -0.686 57.447 58.000 0.221 0.000 0.927 356 F CB -0.248 38.979 39.000 0.378 0.000 2.137 356 F HN 0.357 nan 8.300 nan 0.000 0.649 357 Y N -0.791 119.610 120.300 0.168 0.000 2.458 357 Y HA 0.431 4.981 4.550 0.000 0.000 0.322 357 Y C -0.774 175.138 175.900 0.020 0.000 1.259 357 Y CA -0.277 57.821 58.100 -0.004 0.000 1.302 357 Y CB 1.118 39.532 38.460 -0.077 0.000 1.314 357 Y HN 0.307 nan 8.280 nan 0.000 0.509 358 Y N -1.569 118.816 120.300 0.141 0.000 2.818 358 Y HA 0.843 5.393 4.550 0.000 0.000 0.341 358 Y C -1.612 174.254 175.900 -0.056 0.000 1.283 358 Y CA -1.752 56.188 58.100 -0.266 0.000 1.075 358 Y CB 0.715 39.153 38.460 -0.036 0.000 1.370 358 Y HN 0.754 nan 8.280 nan 0.000 0.448 359 A N 0.635 123.513 122.820 0.096 0.000 2.567 359 A HA 0.771 5.092 4.320 0.001 0.000 0.291 359 A C -1.470 176.012 177.584 -0.171 0.000 1.048 359 A CA -0.088 51.733 52.037 -0.361 0.000 0.661 359 A CB 0.997 20.009 19.000 0.021 0.000 1.288 359 A HN 1.816 nan 8.150 nan 0.000 0.424 360 S N -0.241 115.281 115.700 -0.297 0.000 2.562 360 S HA 0.478 4.949 4.470 0.001 0.000 0.274 360 S C -0.721 174.069 174.600 0.317 0.000 1.160 360 S CA 0.290 58.547 58.200 0.095 0.000 0.933 360 S CB 1.288 64.594 63.200 0.177 0.000 1.100 360 S HN 1.231 nan 8.310 nan 0.000 0.468 361 D N 2.601 123.188 120.400 0.313 0.000 2.336 361 D HA 0.017 4.657 4.640 0.001 0.000 0.229 361 D C 1.311 177.743 176.300 0.220 0.000 1.061 361 D CA 0.606 54.842 54.000 0.393 0.000 0.875 361 D CB -0.160 40.774 40.800 0.225 0.000 0.904 361 D HN 0.363 nan 8.370 nan 0.000 0.525 362 S N -0.406 115.459 115.700 0.275 0.000 2.605 362 S HA 0.045 4.516 4.470 0.001 0.000 0.217 362 S C 1.492 176.190 174.600 0.163 0.000 0.958 362 S CA -0.668 57.632 58.200 0.168 0.000 0.919 362 S CB -1.410 61.926 63.200 0.226 0.000 0.780 362 S HN 0.398 nan 8.310 nan 0.000 0.507 363 F N 1.706 121.682 119.950 0.043 0.000 2.250 363 F HA 0.113 4.640 4.527 0.000 0.000 0.301 363 F C 1.893 177.515 175.800 -0.296 0.000 1.077 363 F CA 1.075 58.837 58.000 -0.398 0.000 1.348 363 F CB -0.657 38.172 39.000 -0.285 0.000 1.040 363 F HN 0.228 nan 8.300 nan 0.000 0.509 364 E N 0.466 120.218 120.200 -0.746 0.000 2.190 364 E HA -0.001 4.349 4.350 0.001 0.000 0.191 364 E C 0.910 177.374 176.600 -0.226 0.000 0.978 364 E CA 0.016 56.125 56.400 -0.487 0.000 0.839 364 E CB 0.065 29.389 29.700 -0.626 0.000 0.787 364 E HN 0.158 nan 8.360 nan 0.000 0.473 365 K N 1.125 121.420 120.400 -0.175 0.000 2.229 365 K HA -0.013 4.307 4.320 0.001 0.000 0.250 365 K C -1.525 175.091 176.600 0.027 0.000 1.016 365 K CA -0.584 55.675 56.287 -0.047 0.000 0.866 365 K CB -0.099 32.400 32.500 -0.002 0.000 1.028 365 K HN 0.008 nan 8.250 nan 0.000 0.514 366 P HA -0.044 nan 4.420 nan 0.000 0.239 366 P C 0.425 177.800 177.300 0.126 0.000 1.188 366 P CA 0.788 63.938 63.100 0.084 0.000 0.794 366 P CB 0.200 31.933 31.700 0.056 0.000 0.937 367 N N -0.378 118.394 118.700 0.121 0.000 2.461 367 N HA -0.137 4.603 4.740 0.001 0.000 0.188 367 N C 1.609 177.223 175.510 0.174 0.000 1.134 367 N CA -0.388 52.736 53.050 0.124 0.000 0.878 367 N CB -1.139 37.400 38.487 0.086 0.000 0.972 367 N HN 0.182 nan 8.380 nan 0.000 0.456 368 Y N 2.367 122.716 120.300 0.081 0.000 1.844 368 Y HA -0.460 4.091 4.550 0.001 0.000 0.223 368 Y C 2.617 178.588 175.900 0.117 0.000 1.102 368 Y CA 2.938 61.101 58.100 0.105 0.000 1.022 368 Y CB -0.339 38.186 38.460 0.108 0.000 0.874 368 Y HN 0.116 nan 8.280 nan 0.000 0.522 369 K N 0.655 120.981 120.400 -0.123 0.000 2.107 369 K HA -0.344 3.977 4.320 0.001 0.000 0.211 369 K C 2.307 178.878 176.600 -0.048 0.000 1.049 369 K CA 2.357 58.557 56.287 -0.145 0.000 0.927 369 K CB -0.402 32.188 32.500 0.150 0.000 0.714 369 K HN 0.431 nan 8.250 nan 0.000 0.452 370 K N 0.222 120.634 120.400 0.020 0.000 2.063 370 K HA -0.232 4.088 4.320 0.001 0.000 0.208 370 K C 2.304 178.907 176.600 0.004 0.000 1.048 370 K CA 1.675 57.976 56.287 0.024 0.000 0.928 370 K CB -0.089 32.438 32.500 0.044 0.000 0.713 370 K HN 0.025 nan 8.250 nan 0.000 0.442 371 R N 0.883 121.387 120.500 0.006 0.000 2.062 371 R HA -0.056 4.284 4.340 0.001 0.000 0.229 371 R C 2.185 178.461 176.300 -0.040 0.000 1.128 371 R CA 1.006 57.112 56.100 0.012 0.000 0.960 371 R CB -0.790 29.550 30.300 0.067 0.000 0.855 371 R HN 0.235 nan 8.270 nan 0.000 0.432 372 L N 1.039 122.188 121.223 -0.123 0.000 2.261 372 L HA -0.116 4.224 4.340 0.001 0.000 0.216 372 L C 1.298 178.102 176.870 -0.110 0.000 1.114 372 L CA 1.763 56.508 54.840 -0.158 0.000 0.777 372 L CB -0.534 41.329 42.059 -0.326 0.000 0.910 372 L HN 0.276 nan 8.230 nan 0.000 0.440 373 N N -0.590 118.073 118.700 -0.062 0.000 2.251 373 N HA -0.101 4.639 4.740 0.001 0.000 0.181 373 N C 1.587 177.035 175.510 -0.103 0.000 1.019 373 N CA 1.218 54.238 53.050 -0.050 0.000 0.862 373 N CB 0.078 38.570 38.487 0.007 0.000 0.992 373 N HN 0.536 nan 8.380 nan 0.000 0.429 374 E N 1.116 121.274 120.200 -0.069 0.000 2.031 374 E HA -0.175 4.175 4.350 0.001 0.000 0.193 374 E C 1.965 178.506 176.600 -0.100 0.000 0.994 374 E CA 0.679 57.042 56.400 -0.061 0.000 0.800 374 E CB -0.207 29.483 29.700 -0.016 0.000 0.752 374 E HN 0.081 nan 8.360 nan 0.000 0.447 375 L N 1.401 122.572 121.223 -0.087 0.000 1.978 375 L HA -0.236 4.104 4.340 0.001 0.000 0.218 375 L C 2.132 178.798 176.870 -0.340 0.000 1.075 375 L CA 1.737 56.532 54.840 -0.075 0.000 0.767 375 L CB -0.393 41.651 42.059 -0.026 0.000 0.890 375 L HN 0.156 nan 8.230 nan 0.000 0.434 376 I N -0.843 119.418 120.570 -0.515 0.000 2.493 376 I HA -0.196 3.974 4.170 0.001 0.000 0.254 376 I C 2.259 177.998 176.117 -0.630 0.000 1.160 376 I CA 1.347 62.161 61.300 -0.811 0.000 1.445 376 I CB -1.737 35.543 38.000 -1.200 0.000 1.086 376 I HN 0.338 nan 8.210 nan 0.000 0.433 377 T N 0.165 114.488 114.554 -0.385 0.000 2.951 377 T HA -0.101 4.250 4.350 0.001 0.000 0.268 377 T C 1.491 176.042 174.700 -0.247 0.000 1.073 377 T CA 0.994 62.935 62.100 -0.265 0.000 1.134 377 T CB -0.003 68.778 68.868 -0.144 0.000 0.884 377 T HN 0.211 nan 8.240 nan 0.000 0.479 378 D N 1.238 121.493 120.400 -0.242 0.000 2.137 378 D HA 0.138 4.779 4.640 0.001 0.000 0.202 378 D C 2.309 178.460 176.300 -0.247 0.000 0.970 378 D CA 0.844 54.755 54.000 -0.148 0.000 0.837 378 D CB -0.370 40.431 40.800 0.002 0.000 0.981 378 D HN 0.321 nan 8.370 nan 0.000 0.475 379 A N 0.421 122.865 122.820 -0.627 0.000 1.986 379 A HA -0.162 4.158 4.320 0.001 0.000 0.220 379 A C 2.259 179.630 177.584 -0.356 0.000 1.171 379 A CA 1.044 52.587 52.037 -0.823 0.000 0.640 379 A CB -0.662 17.388 19.000 -1.584 0.000 0.811 379 A HN 0.249 nan 8.150 nan 0.000 0.451 380 L N -0.893 120.078 121.223 -0.420 0.000 2.023 380 L HA -0.087 4.254 4.340 0.001 0.000 0.205 380 L C 2.393 179.191 176.870 -0.120 0.000 1.073 380 L CA 1.112 55.778 54.840 -0.289 0.000 0.745 380 L CB -0.530 41.337 42.059 -0.321 0.000 0.900 380 L HN 0.322 nan 8.230 nan 0.000 0.435 381 I N 0.265 120.765 120.570 -0.117 0.000 2.399 381 I HA -0.302 3.868 4.170 0.001 0.000 0.254 381 I C 2.634 178.730 176.117 -0.034 0.000 1.146 381 I CA 1.908 63.170 61.300 -0.064 0.000 1.412 381 I CB -0.622 37.345 38.000 -0.056 0.000 1.076 381 I HN 0.485 nan 8.210 nan 0.000 0.432 382 T N -2.419 112.128 114.554 -0.011 0.000 3.014 382 T HA -0.068 4.283 4.350 0.001 0.000 0.263 382 T C 1.973 176.771 174.700 0.164 0.000 1.078 382 T CA 0.842 62.975 62.100 0.054 0.000 1.135 382 T CB -0.424 68.464 68.868 0.032 0.000 0.895 382 T HN 0.444 nan 8.240 nan 0.000 0.480 383 S N 1.832 117.629 115.700 0.160 0.000 2.442 383 S HA -0.070 4.401 4.470 0.001 0.000 0.236 383 S C 1.959 176.630 174.600 0.117 0.000 1.007 383 S CA 0.609 58.919 58.200 0.184 0.000 0.965 383 S CB -0.557 62.647 63.200 0.006 0.000 0.773 383 S HN 0.582 nan 8.310 nan 0.000 0.504 384 K N 0.849 121.255 120.400 0.009 0.000 2.211 384 K HA 0.078 4.398 4.320 0.001 0.000 0.203 384 K C 1.733 178.266 176.600 -0.111 0.000 1.050 384 K CA 0.925 57.189 56.287 -0.039 0.000 0.945 384 K CB -0.121 32.353 32.500 -0.044 0.000 0.732 384 K HN 0.212 nan 8.250 nan 0.000 0.451 385 K N -0.047 120.195 120.400 -0.264 0.000 2.555 385 K HA -0.015 4.305 4.320 0.001 0.000 0.193 385 K C 0.420 176.651 176.600 -0.614 0.000 1.032 385 K CA 0.752 56.754 56.287 -0.476 0.000 1.004 385 K CB 0.107 32.218 32.500 -0.649 0.000 0.804 385 K HN 0.085 nan 8.250 nan 0.000 0.496 386 F N -2.154 117.828 119.950 0.054 0.000 2.746 386 F HA 0.266 4.793 4.527 -0.000 0.000 0.320 386 F C 1.198 176.999 175.800 0.001 0.000 1.097 386 F CA -0.150 57.875 58.000 0.043 0.000 1.195 386 F CB 1.434 40.481 39.000 0.079 0.000 1.056 386 F HN 0.021 nan 8.300 nan 0.000 0.562 387 G N 0.933 109.791 108.800 0.098 0.000 2.141 387 G HA2 -0.249 3.711 3.960 0.001 0.000 0.231 387 G HA3 -0.249 3.711 3.960 0.001 0.000 0.231 387 G C 0.009 174.905 174.900 -0.007 0.000 0.984 387 G CA -0.109 45.011 45.100 0.033 0.000 0.660 387 G HN 0.094 nan 8.290 nan 0.000 0.525 388 V N 1.193 121.106 119.914 -0.002 0.000 2.585 388 V HA 0.247 4.368 4.120 0.001 0.000 0.296 388 V C 1.022 177.046 176.094 -0.116 0.000 1.035 388 V CA 0.874 63.119 62.300 -0.090 0.000 1.084 388 V CB 1.276 33.022 31.823 -0.129 0.000 0.953 388 V HN 0.299 nan 8.190 nan 0.000 0.483 389 D N 2.514 122.815 120.400 -0.166 0.000 2.423 389 D HA 0.190 4.830 4.640 0.001 0.000 0.208 389 D C 0.073 176.240 176.300 -0.221 0.000 1.068 389 D CA 0.606 54.500 54.000 -0.177 0.000 0.860 389 D CB 1.510 42.191 40.800 -0.198 0.000 0.992 389 D HN 0.343 nan 8.370 nan 0.000 0.504 390 V N 0.677 120.429 119.914 -0.270 0.000 2.777 390 V HA 0.376 4.496 4.120 0.001 0.000 0.306 390 V C -1.904 174.011 176.094 -0.298 0.000 1.112 390 V CA -0.929 61.194 62.300 -0.295 0.000 0.917 390 V CB 2.488 34.061 31.823 -0.416 0.000 1.018 390 V HN -0.082 nan 8.190 nan 0.000 0.426 391 F N 6.741 126.474 119.950 -0.363 0.000 2.404 391 F HA 0.612 5.139 4.527 0.000 0.000 0.354 391 F C 0.319 175.981 175.800 -0.229 0.000 1.122 391 F CA -0.254 57.542 58.000 -0.340 0.000 1.080 391 F CB 1.089 39.900 39.000 -0.315 0.000 1.131 391 F HN 0.554 nan 8.300 nan 0.000 0.471 392 N N 5.194 123.792 118.700 -0.171 0.000 2.370 392 N HA 0.612 5.353 4.740 0.001 0.000 0.303 392 N C -1.174 174.417 175.510 0.135 0.000 1.103 392 N CA -0.324 52.699 53.050 -0.045 0.000 0.848 392 N CB 1.825 40.069 38.487 -0.405 0.000 1.235 392 N HN 0.735 nan 8.380 nan 0.000 0.496 393 C N -0.622 118.810 119.300 0.221 0.000 3.320 393 C HA 0.660 5.121 4.460 0.001 0.000 0.335 393 C C -0.456 174.617 174.990 0.138 0.000 1.430 393 C CA -0.929 58.222 59.018 0.221 0.000 1.271 393 C CB 0.113 28.029 27.740 0.293 0.000 1.609 393 C HN 0.623 nan 8.230 nan 0.000 0.457 394 L N 0.808 122.120 121.223 0.149 0.000 2.805 394 L HA 0.639 4.980 4.340 0.001 0.000 0.242 394 L C 1.765 178.676 176.870 0.069 0.000 1.180 394 L CA 0.153 55.074 54.840 0.134 0.000 1.001 394 L CB 0.991 43.171 42.059 0.202 0.000 1.864 394 L HN 0.973 nan 8.230 nan 0.000 0.551 395 T N -4.051 110.539 114.554 0.060 0.000 3.069 395 T HA 0.119 4.469 4.350 0.001 0.000 0.252 395 T C 0.572 175.260 174.700 -0.021 0.000 1.053 395 T CA -0.420 61.676 62.100 -0.006 0.000 0.964 395 T CB -0.793 68.078 68.868 0.006 0.000 1.005 395 T HN 0.603 nan 8.240 nan 0.000 0.532 396 C N 1.240 120.536 119.300 -0.007 0.000 2.713 396 C HA 0.567 5.028 4.460 0.001 0.000 0.330 396 C C 1.142 176.051 174.990 -0.135 0.000 1.416 396 C CA -0.856 58.098 59.018 -0.107 0.000 2.351 396 C CB -0.516 27.148 27.740 -0.127 0.000 2.388 396 C HN 0.812 nan 8.230 nan 0.000 0.729 397 Q N -0.710 118.870 119.800 -0.367 0.000 1.113 397 Q HA -0.251 4.090 4.340 0.001 0.000 0.352 397 Q C -0.513 175.472 176.000 -0.025 0.000 1.021 397 Q CA 1.826 57.316 55.803 -0.523 0.000 0.584 397 Q CB -0.988 27.627 28.738 -0.205 0.000 4.825 397 Q HN 0.926 nan 8.270 nan 0.000 0.491 398 D N 0.053 120.651 120.400 0.329 0.000 2.895 398 D HA 0.205 4.845 4.640 0.001 0.000 0.258 398 D C 0.298 176.757 176.300 0.264 0.000 1.311 398 D CA 0.015 54.277 54.000 0.436 0.000 0.843 398 D CB -0.149 40.948 40.800 0.495 0.000 1.055 398 D HN 0.249 nan 8.370 nan 0.000 0.486 399 N N -0.799 117.879 118.700 -0.036 0.000 2.270 399 N HA -0.105 4.636 4.740 0.001 0.000 0.181 399 N C 1.671 176.605 175.510 -0.959 0.000 1.016 399 N CA 0.908 53.452 53.050 -0.844 0.000 0.870 399 N CB -0.217 37.972 38.487 -0.497 0.000 0.979 399 N HN 0.292 nan 8.380 nan 0.000 0.431 400 T N -1.790 112.550 114.554 -0.357 0.000 3.025 400 T HA -0.106 4.244 4.350 0.001 0.000 0.270 400 T C 1.521 176.035 174.700 -0.310 0.000 1.126 400 T CA 0.808 62.725 62.100 -0.304 0.000 1.105 400 T CB -0.453 68.299 68.868 -0.193 0.000 0.884 400 T HN 0.188 nan 8.240 nan 0.000 0.522 401 Y N 1.264 121.381 120.300 -0.305 0.000 2.337 401 Y HA 0.174 4.724 4.550 0.001 0.000 0.293 401 Y C 1.886 177.699 175.900 -0.145 0.000 1.123 401 Y CA 0.185 58.190 58.100 -0.159 0.000 1.201 401 Y CB -0.374 38.036 38.460 -0.083 0.000 1.011 401 Y HN 0.503 nan 8.280 nan 0.000 0.545 402 F N -3.193 116.759 119.950 0.003 0.000 2.731 402 F HA 0.277 4.805 4.527 0.001 0.000 0.298 402 F C 1.312 177.037 175.800 -0.125 0.000 1.106 402 F CA -0.448 57.491 58.000 -0.101 0.000 1.329 402 F CB -1.181 37.695 39.000 -0.207 0.000 1.100 402 F HN -0.144 nan 8.300 nan 0.000 0.592 403 L N 0.877 121.976 121.223 -0.205 0.000 1.924 403 L HA -0.242 4.098 4.340 0.001 0.000 0.222 403 L C 2.903 179.859 176.870 0.143 0.000 1.081 403 L CA 2.016 56.828 54.840 -0.047 0.000 0.780 403 L CB -0.869 41.090 42.059 -0.167 0.000 0.891 403 L HN 0.114 nan 8.230 nan 0.000 0.434 404 K N 0.195 120.629 120.400 0.057 0.000 2.044 404 K HA -0.324 3.996 4.320 0.001 0.000 0.224 404 K C 1.769 178.430 176.600 0.100 0.000 1.056 404 K CA 2.534 58.865 56.287 0.073 0.000 0.962 404 K CB -0.698 31.813 32.500 0.018 0.000 0.730 404 K HN 0.376 nan 8.250 nan 0.000 0.453 405 D N -0.193 120.258 120.400 0.084 0.000 2.310 405 D HA -0.093 4.547 4.640 0.001 0.000 0.212 405 D C 1.517 177.882 176.300 0.108 0.000 0.965 405 D CA 0.606 54.653 54.000 0.079 0.000 0.879 405 D CB 0.025 40.860 40.800 0.057 0.000 0.921 405 D HN 0.291 nan 8.370 nan 0.000 0.510 406 C N 0.417 119.830 119.300 0.190 0.000 2.626 406 C HA 0.117 4.578 4.460 0.001 0.000 0.266 406 C C 0.911 176.037 174.990 0.227 0.000 1.317 406 C CA -0.172 58.978 59.018 0.220 0.000 1.716 406 C CB -0.465 27.484 27.740 0.348 0.000 1.819 406 C HN 0.324 nan 8.230 nan 0.000 0.578 407 K N -1.435 119.101 120.400 0.227 0.000 3.365 407 K HA -0.160 4.160 4.320 0.001 0.000 0.291 407 K C -0.491 176.239 176.600 0.218 0.000 1.295 407 K CA 0.335 56.750 56.287 0.213 0.000 0.851 407 K CB -2.171 30.463 32.500 0.223 0.000 1.406 407 K HN 0.419 nan 8.250 nan 0.000 0.506 408 F N 1.858 121.881 119.950 0.123 0.000 2.472 408 F HA 0.256 4.784 4.527 0.000 0.000 0.364 408 F C 1.646 177.514 175.800 0.114 0.000 1.090 408 F CA 0.688 58.754 58.000 0.110 0.000 1.188 408 F CB 0.877 39.939 39.000 0.103 0.000 1.105 408 F HN 0.122 nan 8.300 nan 0.000 0.536 409 G N 2.527 111.439 108.800 0.186 0.000 2.353 409 G HA2 0.293 4.253 3.960 0.001 0.000 0.284 409 G HA3 0.293 4.253 3.960 0.001 0.000 0.284 409 G C -0.374 174.633 174.900 0.178 0.000 1.172 409 G CA -0.566 44.652 45.100 0.198 0.000 0.854 409 G HN 0.621 nan 8.290 nan 0.000 0.485 410 S N 1.370 117.152 115.700 0.136 0.000 2.533 410 S HA 0.456 4.926 4.470 0.001 0.000 0.282 410 S C 1.239 175.894 174.600 0.091 0.000 1.304 410 S CA 0.158 58.405 58.200 0.077 0.000 1.063 410 S CB 0.209 63.447 63.200 0.063 0.000 0.881 410 S HN 0.873 nan 8.310 nan 0.000 0.493 411 G N 2.713 111.519 108.800 0.009 0.000 2.504 411 G HA2 0.262 4.223 3.960 0.001 0.000 0.257 411 G HA3 0.262 4.223 3.960 0.001 0.000 0.257 411 G C 0.023 174.956 174.900 0.055 0.000 1.451 411 G CA 0.018 45.202 45.100 0.140 0.000 1.059 411 G HN 0.755 nan 8.290 nan 0.000 0.550 412 D N -2.869 117.564 120.400 0.056 0.000 2.480 412 D HA 0.204 4.845 4.640 0.001 0.000 0.243 412 D C 1.106 177.331 176.300 -0.125 0.000 1.120 412 D CA 0.411 54.413 54.000 0.003 0.000 0.835 412 D CB 0.353 41.186 40.800 0.056 0.000 1.204 412 D HN 0.566 nan 8.370 nan 0.000 0.513 413 G N -0.208 108.294 108.800 -0.496 0.000 2.425 413 G HA2 0.489 4.449 3.960 0.001 0.000 0.302 413 G HA3 0.489 4.449 3.960 0.001 0.000 0.302 413 G C -0.952 173.249 174.900 -1.164 0.000 1.159 413 G CA -0.313 44.269 45.100 -0.862 0.000 0.865 413 G HN 0.035 nan 8.290 nan 0.000 0.515 414 F N -0.422 119.239 119.950 -0.483 0.000 2.563 414 F HA 0.590 5.118 4.527 0.001 0.000 0.316 414 F C -0.114 175.628 175.800 -0.095 0.000 1.076 414 F CA -0.804 57.061 58.000 -0.225 0.000 0.921 414 F CB 2.464 41.403 39.000 -0.103 0.000 1.209 414 F HN 0.242 nan 8.300 nan 0.000 0.462 415 L N 2.224 123.539 121.223 0.153 0.000 2.342 415 L HA 0.507 4.848 4.340 0.001 0.000 0.271 415 L C -0.890 176.004 176.870 0.041 0.000 1.008 415 L CA -0.307 54.585 54.840 0.086 0.000 0.818 415 L CB 1.926 44.006 42.059 0.034 0.000 1.296 415 L HN 0.581 nan 8.230 nan 0.000 0.427 416 N N 2.052 120.748 118.700 -0.006 0.000 2.354 416 N HA 0.394 5.135 4.740 0.001 0.000 0.287 416 N C -1.731 173.674 175.510 -0.175 0.000 1.016 416 N CA -0.636 52.397 53.050 -0.028 0.000 0.871 416 N CB 1.492 40.028 38.487 0.082 0.000 1.299 416 N HN 0.352 nan 8.380 nan 0.000 0.482 417 Y N 1.782 121.966 120.300 -0.194 0.000 2.308 417 Y HA 0.340 4.890 4.550 0.001 0.000 0.329 417 Y C -0.471 175.154 175.900 -0.458 0.000 1.111 417 Y CA -0.170 57.831 58.100 -0.164 0.000 1.179 417 Y CB 0.544 38.920 38.460 -0.140 0.000 1.201 417 Y HN 0.407 nan 8.280 nan 0.000 0.483 418 Y N 2.079 122.352 120.300 -0.045 0.000 2.536 418 Y HA 0.577 5.127 4.550 0.001 0.000 0.347 418 Y C -0.647 174.997 175.900 -0.427 0.000 1.000 418 Y CA -1.355 56.628 58.100 -0.195 0.000 1.051 418 Y CB 1.813 40.183 38.460 -0.151 0.000 1.259 418 Y HN 0.422 nan 8.280 nan 0.000 0.468 419 L N 3.822 124.968 121.223 -0.129 0.000 2.427 419 L HA 0.396 4.736 4.340 0.001 0.000 0.264 419 L C -1.413 175.486 176.870 0.050 0.000 0.989 419 L CA -0.699 54.068 54.840 -0.122 0.000 0.865 419 L CB 0.492 42.529 42.059 -0.038 0.000 1.209 419 L HN 0.640 nan 8.230 nan 0.000 0.430 420 F N 5.592 125.498 119.950 -0.074 0.000 2.504 420 F HA 0.172 4.700 4.527 0.001 0.000 0.369 420 F C 1.033 176.958 175.800 0.208 0.000 1.082 420 F CA 0.447 58.544 58.000 0.161 0.000 1.216 420 F CB 0.261 39.455 39.000 0.322 0.000 1.108 420 F HN 0.757 nan 8.300 nan 0.000 0.554 421 N N 4.911 123.305 118.700 -0.510 0.000 2.663 421 N HA -0.280 4.460 4.740 0.001 0.000 0.263 421 N C -2.004 173.584 175.510 0.130 0.000 1.109 421 N CA 1.170 54.073 53.050 -0.245 0.000 0.701 421 N CB -1.474 36.958 38.487 -0.092 0.000 0.879 421 N HN 0.735 nan 8.380 nan 0.000 0.550 422 Y N -0.050 120.224 120.300 -0.043 0.000 2.168 422 Y HA 0.181 4.732 4.550 0.001 0.000 0.313 422 Y C -0.620 175.292 175.900 0.020 0.000 1.290 422 Y CA -0.804 57.311 58.100 0.026 0.000 1.410 422 Y CB 0.518 39.041 38.460 0.105 0.000 1.306 422 Y HN 0.340 nan 8.280 nan 0.000 0.384 423 R N 3.494 123.801 120.500 -0.323 0.000 2.441 423 R HA 0.722 5.062 4.340 0.001 0.000 0.284 423 R C -1.048 175.215 176.300 -0.060 0.000 1.070 423 R CA 0.482 56.495 56.100 -0.144 0.000 1.047 423 R CB 1.363 31.569 30.300 -0.158 0.000 1.016 423 R HN 0.724 nan 8.270 nan 0.000 0.477 424 T N 3.447 118.055 114.554 0.091 0.000 3.128 424 T HA 0.171 4.521 4.350 0.001 0.000 0.363 424 T C -1.280 173.535 174.700 0.192 0.000 1.610 424 T CA -0.676 61.536 62.100 0.187 0.000 1.126 424 T CB 0.249 69.296 68.868 0.299 0.000 1.416 424 T HN 0.392 nan 8.240 nan 0.000 0.480 425 F N 4.967 124.936 119.950 0.033 0.000 2.623 425 F HA 0.277 4.804 4.527 0.001 0.000 0.381 425 F C -1.656 174.149 175.800 0.009 0.000 1.081 425 F CA -0.441 57.569 58.000 0.015 0.000 1.293 425 F CB 0.339 39.348 39.000 0.015 0.000 1.006 425 F HN 0.426 nan 8.300 nan 0.000 0.578 426 P HA 0.168 nan 4.420 nan 0.000 0.271 426 P C -0.601 176.610 177.300 -0.148 0.000 1.216 426 P CA -0.073 62.889 63.100 -0.230 0.000 0.776 426 P CB 0.561 32.078 31.700 -0.304 0.000 0.881 427 M N -0.137 119.419 119.600 -0.073 0.000 2.792 427 M HA 0.527 5.008 4.480 0.001 0.000 0.294 427 M C -0.356 175.916 176.300 -0.046 0.000 1.215 427 M CA -0.874 54.409 55.300 -0.029 0.000 0.883 427 M CB 0.661 33.243 32.600 -0.029 0.000 1.620 427 M HN 0.039 nan 8.290 nan 0.000 0.511 428 D N 0.112 120.499 120.400 -0.022 0.000 2.302 428 D HA 0.390 5.030 4.640 0.001 0.000 0.248 428 D C 0.796 177.070 176.300 -0.043 0.000 1.094 428 D CA 0.580 54.569 54.000 -0.018 0.000 0.897 428 D CB 1.409 42.216 40.800 0.012 0.000 1.200 428 D HN 0.819 nan 8.370 nan 0.000 0.429 429 G N 1.091 109.880 108.800 -0.019 0.000 2.921 429 G HA2 0.355 4.316 3.960 0.001 0.000 0.213 429 G HA3 0.355 4.316 3.960 0.001 0.000 0.213 429 G C 1.048 175.952 174.900 0.007 0.000 1.143 429 G CA 0.262 45.358 45.100 -0.006 0.000 0.764 429 G HN 0.817 nan 8.290 nan 0.000 0.542 430 G N -0.068 108.736 108.800 0.006 0.000 2.201 430 G HA2 -0.207 3.753 3.960 0.001 0.000 0.212 430 G HA3 -0.207 3.753 3.960 0.001 0.000 0.212 430 G C 0.382 175.289 174.900 0.012 0.000 0.994 430 G CA 0.141 45.242 45.100 0.001 0.000 0.644 430 G HN 1.065 nan 8.290 nan 0.000 0.508 431 I N -1.456 119.137 120.570 0.040 0.000 2.648 431 I HA 0.706 4.876 4.170 0.001 0.000 0.304 431 I C -0.474 175.669 176.117 0.044 0.000 1.009 431 I CA -1.194 60.140 61.300 0.057 0.000 1.114 431 I CB 1.801 39.874 38.000 0.123 0.000 1.293 431 I HN -0.069 nan 8.210 nan 0.000 0.449 432 D N 4.549 124.972 120.400 0.038 0.000 2.346 432 D HA 0.020 4.661 4.640 0.001 0.000 0.267 432 D C 0.940 177.255 176.300 0.024 0.000 1.320 432 D CA 0.168 54.182 54.000 0.023 0.000 0.951 432 D CB 0.893 41.704 40.800 0.019 0.000 1.079 432 D HN 0.584 nan 8.370 nan 0.000 0.509 433 K N 3.167 123.575 120.400 0.013 0.000 2.242 433 K HA -0.243 4.077 4.320 0.001 0.000 0.206 433 K C 1.642 178.235 176.600 -0.012 0.000 1.045 433 K CA 1.018 57.306 56.287 0.000 0.000 0.930 433 K CB 0.200 32.692 32.500 -0.013 0.000 0.726 433 K HN 0.376 nan 8.250 nan 0.000 0.462 434 K N 0.379 120.775 120.400 -0.007 0.000 2.063 434 K HA -0.060 4.260 4.320 0.001 0.000 0.204 434 K C 2.129 178.721 176.600 -0.013 0.000 1.039 434 K CA 1.357 57.636 56.287 -0.014 0.000 0.957 434 K CB 0.050 32.545 32.500 -0.009 0.000 0.764 434 K HN -0.006 nan 8.250 nan 0.000 0.447 435 T N 0.081 114.637 114.554 0.003 0.000 3.129 435 T HA 0.053 4.403 4.350 0.001 0.000 0.251 435 T C 0.026 174.745 174.700 0.032 0.000 1.117 435 T CA 0.392 62.499 62.100 0.011 0.000 1.034 435 T CB -0.013 68.867 68.868 0.020 0.000 0.968 435 T HN 0.242 nan 8.240 nan 0.000 0.526 436 K N 0.735 121.159 120.400 0.040 0.000 3.104 436 K HA -0.146 4.174 4.320 0.001 0.000 0.285 436 K C -0.188 176.534 176.600 0.202 0.000 1.136 436 K CA 0.765 57.119 56.287 0.112 0.000 0.842 436 K CB -1.508 31.001 32.500 0.015 0.000 1.217 436 K HN 0.463 nan 8.250 nan 0.000 0.467 437 E N -0.680 119.589 120.200 0.115 0.000 2.248 437 E HA 0.376 4.727 4.350 0.001 0.000 0.272 437 E C -0.227 176.410 176.600 0.062 0.000 1.008 437 E CA -0.689 55.768 56.400 0.096 0.000 0.856 437 E CB 1.111 30.849 29.700 0.064 0.000 1.120 437 E HN 0.033 nan 8.360 nan 0.000 0.397 438 V N 2.449 122.389 119.914 0.043 0.000 2.953 438 V HA 0.021 4.141 4.120 0.001 0.000 0.304 438 V C -0.016 176.075 176.094 -0.005 0.000 1.138 438 V CA 0.305 62.612 62.300 0.011 0.000 1.266 438 V CB 0.319 32.140 31.823 -0.003 0.000 0.923 438 V HN 0.501 nan 8.190 nan 0.000 0.505 439 V N 1.456 121.353 119.914 -0.028 0.000 2.419 439 V HA 0.534 4.655 4.120 0.001 0.000 0.287 439 V C -0.082 175.956 176.094 -0.093 0.000 1.017 439 V CA -0.929 61.345 62.300 -0.044 0.000 0.844 439 V CB 0.994 32.800 31.823 -0.028 0.000 1.011 439 V HN 0.890 nan 8.190 nan 0.000 0.429 440 E N 2.132 122.266 120.200 -0.110 0.000 2.485 440 E HA -0.041 4.310 4.350 0.001 0.000 0.266 440 E C -0.263 176.157 176.600 -0.300 0.000 1.137 440 E CA 0.690 56.980 56.400 -0.184 0.000 1.010 440 E CB 0.150 29.766 29.700 -0.140 0.000 0.986 440 E HN 0.906 nan 8.360 nan 0.000 0.460 441 D N 1.959 122.022 120.400 -0.563 0.000 3.350 441 D HA -0.199 4.441 4.640 0.001 0.000 0.192 441 D C -0.622 175.308 176.300 -0.616 0.000 1.258 441 D CA 1.158 54.454 54.000 -1.173 0.000 0.762 441 D CB -0.670 39.637 40.800 -0.822 0.000 0.888 441 D HN 0.280 nan 8.370 nan 0.000 0.415 442 Q N 0.222 119.817 119.800 -0.343 0.000 3.021 442 Q HA 0.193 4.533 4.340 0.001 0.000 0.234 442 Q C -0.861 175.255 176.000 0.194 0.000 0.930 442 Q CA -0.328 55.474 55.803 -0.002 0.000 0.714 442 Q CB 1.200 29.921 28.738 -0.028 0.000 1.325 442 Q HN 0.151 nan 8.270 nan 0.000 0.473 443 T N 0.982 115.776 114.554 0.400 0.000 2.867 443 T HA 0.013 4.363 4.350 0.001 0.000 0.290 443 T C 0.225 175.060 174.700 0.226 0.000 1.025 443 T CA 0.740 63.068 62.100 0.381 0.000 1.146 443 T CB 0.365 69.418 68.868 0.309 0.000 1.024 443 T HN 0.402 nan 8.240 nan 0.000 0.519 444 S N 1.918 117.720 115.700 0.169 0.000 2.565 444 S HA 0.561 5.031 4.470 0.001 0.000 0.290 444 S C 1.690 176.304 174.600 0.023 0.000 1.150 444 S CA -0.360 57.863 58.200 0.038 0.000 1.058 444 S CB 1.303 64.463 63.200 -0.067 0.000 1.032 444 S HN 0.797 nan 8.310 nan 0.000 0.510 445 G N 3.261 112.061 108.800 -0.000 0.000 2.422 445 G HA2 -0.027 3.934 3.960 0.001 0.000 0.218 445 G HA3 -0.027 3.934 3.960 0.001 0.000 0.218 445 G C 0.598 175.434 174.900 -0.108 0.000 1.146 445 G CA 0.352 45.457 45.100 0.009 0.000 0.769 445 G HN 0.667 nan 8.290 nan 0.000 0.547 446 I N 2.242 122.655 120.570 -0.262 0.000 2.578 446 I HA 0.189 4.359 4.170 0.001 0.000 0.286 446 I C 1.247 177.056 176.117 -0.513 0.000 1.126 446 I CA 0.002 61.065 61.300 -0.395 0.000 1.380 446 I CB 0.383 38.028 38.000 -0.592 0.000 1.408 446 I HN 0.048 nan 8.210 nan 0.000 0.532 447 G N 6.233 114.807 108.800 -0.376 0.000 3.993 447 G HA2 0.446 4.406 3.960 0.001 0.000 0.294 447 G HA3 0.446 4.406 3.960 0.001 0.000 0.294 447 G C -0.043 174.874 174.900 0.028 0.000 1.043 447 G CA -0.012 44.845 45.100 -0.405 0.000 0.839 447 G HN 0.468 nan 8.290 nan 0.000 0.516 448 V N -2.609 117.312 119.914 0.011 0.000 2.914 448 V HA 0.879 4.999 4.120 0.001 0.000 0.314 448 V C -0.802 175.351 176.094 0.099 0.000 1.084 448 V CA -1.256 61.164 62.300 0.199 0.000 0.963 448 V CB 2.095 33.972 31.823 0.090 0.000 1.025 448 V HN -0.097 nan 8.190 nan 0.000 0.432 449 V N 3.723 123.682 119.914 0.076 0.000 2.588 449 V HA 0.633 4.753 4.120 0.001 0.000 0.304 449 V C -0.657 175.525 176.094 0.147 0.000 1.042 449 V CA -0.364 61.981 62.300 0.076 0.000 0.877 449 V CB 1.361 33.182 31.823 -0.003 0.000 0.996 449 V HN 0.802 nan 8.190 nan 0.000 0.425 450 L N 4.609 125.906 121.223 0.124 0.000 2.334 450 L HA 0.609 4.949 4.340 0.001 0.000 0.273 450 L C 0.169 177.011 176.870 -0.046 0.000 1.013 450 L CA -0.243 54.606 54.840 0.015 0.000 0.816 450 L CB 1.468 43.541 42.059 0.024 0.000 1.278 450 L HN 0.427 nan 8.230 nan 0.000 0.431 451 L N 0.000 121.104 121.223 -0.199 0.000 2.949 451 L HA 0.000 4.340 4.340 0.001 0.000 0.249 451 L CA 0.000 54.673 54.840 -0.279 0.000 0.813 451 L CB 0.000 41.794 42.059 -0.441 0.000 0.961 451 L HN 0.000 nan 8.230 nan 0.000 0.502