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 2op0_1_B DATA FIRST_RESID 98 DATA SEQUENCE DICFIAGIGD TNGYGWGIAK ELSKRNVKII FGIWPPVYNI FMKNYKNGKF DATA SEQUENCE DNDMIIXXDK KMNILDMLPF DASFDTANDI DEETKNNKRY NMLQNYTIED DATA SEQUENCE VANLIHQKYG KINMLVHSLA NAKEVQKDLL NTSRKGYLDA LSKSSYSLIS DATA SEQUENCE LCKYFVNIMK PQSSIISLTY HASQKVVPGY GGGMSSAKAA LESDTRVLAY DATA SEQUENCE HLGRNYNIRI NTISAGPLKS RAATAIXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXT FIDYAIEYSE KYAPLRQKLL STDIGSVASF DATA SEQUENCE LLSRESRAIT GQTIYVDNGL NIMFLPD 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 98 D HA 0.000 nan 4.640 nan 0.000 0.175 98 D C 0.000 176.287 176.300 -0.022 0.000 2.045 98 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 98 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 99 I N 1.251 121.810 120.570 -0.018 0.000 2.441 99 I HA 0.446 4.616 4.170 -0.000 0.000 0.295 99 I C 0.099 176.208 176.117 -0.014 0.000 0.994 99 I CA -0.672 60.606 61.300 -0.036 0.000 1.144 99 I CB 2.003 39.983 38.000 -0.034 0.000 1.314 99 I HN 0.383 nan 8.210 nan 0.000 0.445 100 C N 7.112 126.397 119.300 -0.025 0.000 2.396 100 C HA 0.492 4.952 4.460 -0.000 0.000 0.321 100 C C -0.446 174.578 174.990 0.057 0.000 1.233 100 C CA -0.720 58.299 59.018 0.002 0.000 1.440 100 C CB 0.418 28.137 27.740 -0.035 0.000 2.110 100 C HN 0.709 nan 8.230 nan 0.000 0.473 101 F N 7.252 127.148 119.950 -0.089 0.000 2.404 101 F HA 0.613 5.140 4.527 0.000 0.000 0.358 101 F C -0.050 175.652 175.800 -0.163 0.000 1.120 101 F CA -0.549 57.380 58.000 -0.119 0.000 1.144 101 F CB 0.482 39.414 39.000 -0.114 0.000 1.133 101 F HN 0.505 nan 8.300 nan 0.000 0.495 102 I N 7.089 127.337 120.570 -0.537 0.000 2.291 102 I HA 0.267 4.437 4.170 -0.000 0.000 0.292 102 I C 0.073 175.598 176.117 -0.987 0.000 1.064 102 I CA -0.470 60.498 61.300 -0.554 0.000 1.269 102 I CB 0.983 38.895 38.000 -0.146 0.000 1.418 102 I HN 0.671 nan 8.210 nan 0.000 0.485 103 A N 5.472 127.665 122.820 -1.044 0.000 2.316 103 A HA 0.653 4.973 4.320 -0.000 0.000 0.311 103 A C 0.751 178.092 177.584 -0.405 0.000 1.339 103 A CA -0.015 51.482 52.037 -0.900 0.000 0.960 103 A CB -0.051 18.460 19.000 -0.815 0.000 1.152 103 A HN 1.059 nan 8.150 nan 0.000 0.547 104 G N 1.739 110.385 108.800 -0.257 0.000 2.978 104 G HA2 0.021 3.981 3.960 -0.000 0.000 0.193 104 G HA3 0.021 3.981 3.960 -0.000 0.000 0.193 104 G C -0.609 174.147 174.900 -0.240 0.000 1.038 104 G CA -0.066 44.912 45.100 -0.203 0.000 1.103 104 G HN 1.549 nan 8.290 nan 0.000 0.574 105 I N 0.883 121.280 120.570 -0.290 0.000 2.512 105 I HA 0.669 4.839 4.170 -0.000 0.000 0.287 105 I C 0.783 176.646 176.117 -0.423 0.000 1.069 105 I CA -0.404 60.677 61.300 -0.366 0.000 1.056 105 I CB 1.466 39.117 38.000 -0.582 0.000 1.229 105 I HN 0.254 nan 8.210 nan 0.000 0.429 106 G N 4.762 113.418 108.800 -0.240 0.000 2.850 106 G HA2 0.219 4.179 3.960 -0.000 0.000 0.211 106 G HA3 0.219 4.179 3.960 -0.000 0.000 0.211 106 G C -0.162 174.780 174.900 0.070 0.000 1.124 106 G CA 0.794 45.818 45.100 -0.126 0.000 0.769 106 G HN 0.720 nan 8.290 nan 0.000 0.535 107 D N -2.300 118.123 120.400 0.039 0.000 3.650 107 D HA 0.190 4.830 4.640 -0.000 0.000 0.341 107 D C 0.686 176.819 176.300 -0.277 0.000 1.479 107 D CA 0.403 54.435 54.000 0.054 0.000 0.963 107 D CB -0.179 40.628 40.800 0.013 0.000 1.449 107 D HN -0.090 nan 8.370 nan 0.000 0.601 108 T N -2.794 111.413 114.554 -0.578 0.000 3.069 108 T HA 0.237 4.587 4.350 -0.000 0.000 0.252 108 T C 0.392 174.811 174.700 -0.469 0.000 1.053 108 T CA -0.228 61.280 62.100 -0.987 0.000 0.964 108 T CB -0.377 67.681 68.868 -1.350 0.000 1.005 108 T HN 0.348 nan 8.240 nan 0.000 0.532 109 N N 1.392 119.941 118.700 -0.252 0.000 2.230 109 N HA 0.208 4.948 4.740 -0.000 0.000 0.202 109 N C 0.904 176.318 175.510 -0.160 0.000 1.119 109 N CA 0.004 52.953 53.050 -0.168 0.000 0.851 109 N CB 0.869 39.274 38.487 -0.136 0.000 0.990 109 N HN 0.539 nan 8.380 nan 0.000 0.497 110 G N -0.637 108.089 108.800 -0.123 0.000 2.642 110 G HA2 0.291 4.251 3.960 -0.000 0.000 0.291 110 G HA3 0.291 4.251 3.960 -0.000 0.000 0.291 110 G C 0.001 174.821 174.900 -0.134 0.000 1.345 110 G CA -0.309 44.697 45.100 -0.158 0.000 1.043 110 G HN -0.035 nan 8.290 nan 0.000 0.528 111 Y N 0.365 120.662 120.300 -0.005 0.000 2.337 111 Y HA 0.079 4.629 4.550 -0.000 0.000 0.293 111 Y C 2.859 178.750 175.900 -0.015 0.000 1.123 111 Y CA 1.018 59.116 58.100 -0.003 0.000 1.201 111 Y CB -0.407 38.040 38.460 -0.021 0.000 1.011 111 Y HN 0.518 nan 8.280 nan 0.000 0.545 112 G N -0.101 108.754 108.800 0.093 0.000 2.440 112 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.218 112 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.218 112 G C 1.677 176.584 174.900 0.011 0.000 1.154 112 G CA 0.788 45.881 45.100 -0.011 0.000 0.767 112 G HN 0.549 nan 8.290 nan 0.000 0.552 113 W N 1.816 123.035 121.300 -0.134 0.000 2.378 113 W HA -0.070 4.590 4.660 -0.000 0.000 0.313 113 W C 2.387 178.906 176.519 -0.000 0.000 1.197 113 W CA 1.601 58.886 57.345 -0.100 0.000 1.304 113 W CB -0.583 28.796 29.460 -0.135 0.000 1.148 113 W HN 0.235 nan 8.180 nan 0.000 0.494 114 G N 1.288 110.180 108.800 0.153 0.000 2.469 114 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.219 114 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.219 114 G C 1.567 176.468 174.900 0.002 0.000 1.150 114 G CA 1.505 46.655 45.100 0.083 0.000 0.763 114 G HN 0.322 nan 8.290 nan 0.000 0.561 115 I N 1.408 121.991 120.570 0.021 0.000 2.179 115 I HA -0.178 3.992 4.170 -0.000 0.000 0.242 115 I C 3.331 179.408 176.117 -0.065 0.000 1.088 115 I CA 0.977 62.270 61.300 -0.011 0.000 1.357 115 I CB -0.349 37.647 38.000 -0.005 0.000 1.051 115 I HN 0.244 nan 8.210 nan 0.000 0.409 116 A N 0.853 123.614 122.820 -0.099 0.000 1.884 116 A HA -0.347 3.973 4.320 -0.000 0.000 0.219 116 A C 2.330 179.781 177.584 -0.221 0.000 1.197 116 A CA 2.504 54.464 52.037 -0.129 0.000 0.637 116 A CB -0.748 18.201 19.000 -0.085 0.000 0.827 116 A HN 0.329 nan 8.150 nan 0.000 0.450 117 K N -0.729 119.469 120.400 -0.337 0.000 2.044 117 K HA -0.199 4.120 4.320 -0.000 0.000 0.210 117 K C 2.009 178.539 176.600 -0.117 0.000 1.049 117 K CA 1.887 58.021 56.287 -0.256 0.000 0.927 117 K CB -0.100 32.268 32.500 -0.220 0.000 0.713 117 K HN 0.495 nan 8.250 nan 0.000 0.443 118 E N 0.340 120.494 120.200 -0.076 0.000 2.152 118 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 118 E C 2.083 178.664 176.600 -0.033 0.000 0.983 118 E CA 0.779 57.159 56.400 -0.033 0.000 0.818 118 E CB -0.063 29.633 29.700 -0.006 0.000 0.758 118 E HN 0.380 nan 8.360 nan 0.000 0.467 119 L N 0.875 122.069 121.223 -0.048 0.000 2.131 119 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 119 L C 2.430 179.269 176.870 -0.051 0.000 1.092 119 L CA 0.777 55.590 54.840 -0.045 0.000 0.759 119 L CB -0.284 41.742 42.059 -0.055 0.000 0.903 119 L HN 0.030 nan 8.230 nan 0.000 0.435 120 S N -0.258 115.400 115.700 -0.069 0.000 2.355 120 S HA -0.159 4.311 4.470 -0.000 0.000 0.222 120 S C 1.868 176.446 174.600 -0.036 0.000 1.031 120 S CA 1.019 59.181 58.200 -0.062 0.000 0.993 120 S CB -0.108 63.043 63.200 -0.082 0.000 0.859 120 S HN 0.330 nan 8.310 nan 0.000 0.453 121 K N 0.677 121.060 120.400 -0.029 0.000 2.228 121 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 121 K C 1.926 178.522 176.600 -0.007 0.000 1.045 121 K CA 1.138 57.418 56.287 -0.012 0.000 0.931 121 K CB -0.110 32.387 32.500 -0.005 0.000 0.727 121 K HN 0.187 nan 8.250 nan 0.000 0.458 122 R N 0.690 121.184 120.500 -0.010 0.000 2.507 122 R HA 0.037 4.377 4.340 -0.000 0.000 0.298 122 R C -0.460 175.834 176.300 -0.010 0.000 0.999 122 R CA 0.062 56.159 56.100 -0.004 0.000 1.082 122 R CB 0.146 30.447 30.300 0.002 0.000 1.246 122 R HN 0.099 nan 8.270 nan 0.000 0.553 123 N N 0.499 119.189 118.700 -0.016 0.000 2.740 123 N HA -0.154 4.586 4.740 -0.000 0.000 0.248 123 N C -0.499 174.996 175.510 -0.025 0.000 1.062 123 N CA 1.272 54.311 53.050 -0.019 0.000 0.704 123 N CB -1.551 36.931 38.487 -0.009 0.000 0.968 123 N HN 0.305 nan 8.380 nan 0.000 0.547 124 V N -1.961 117.931 119.914 -0.036 0.000 2.612 124 V HA 0.613 4.733 4.120 -0.000 0.000 0.301 124 V C 0.556 176.610 176.094 -0.066 0.000 1.046 124 V CA -0.824 61.450 62.300 -0.044 0.000 0.946 124 V CB 1.905 33.704 31.823 -0.041 0.000 1.003 124 V HN 0.014 nan 8.190 nan 0.000 0.459 125 K N 5.211 125.567 120.400 -0.074 0.000 2.276 125 K HA 0.582 4.902 4.320 -0.000 0.000 0.283 125 K C -0.426 176.087 176.600 -0.145 0.000 1.044 125 K CA -0.021 56.200 56.287 -0.110 0.000 0.944 125 K CB 0.755 33.187 32.500 -0.113 0.000 1.012 125 K HN 0.726 nan 8.250 nan 0.000 0.472 126 I N 4.976 125.425 120.570 -0.201 0.000 2.389 126 I HA 0.345 4.515 4.170 -0.000 0.000 0.288 126 I C -0.280 175.645 176.117 -0.319 0.000 0.999 126 I CA -0.704 60.446 61.300 -0.251 0.000 1.129 126 I CB 1.185 38.981 38.000 -0.340 0.000 1.288 126 I HN 0.399 nan 8.210 nan 0.000 0.444 127 I N 5.889 126.364 120.570 -0.159 0.000 2.328 127 I HA 0.291 4.461 4.170 -0.000 0.000 0.287 127 I C -0.569 175.639 176.117 0.152 0.000 1.012 127 I CA -0.561 60.721 61.300 -0.031 0.000 1.195 127 I CB 0.878 38.948 38.000 0.116 0.000 1.350 127 I HN 0.277 nan 8.210 nan 0.000 0.464 128 F N 3.944 123.935 119.950 0.068 0.000 2.467 128 F HA 0.388 4.915 4.527 -0.000 0.000 0.362 128 F C 1.142 177.006 175.800 0.107 0.000 1.090 128 F CA -0.993 56.998 58.000 -0.014 0.000 1.202 128 F CB 0.818 39.810 39.000 -0.014 0.000 1.113 128 F HN 0.388 nan 8.300 nan 0.000 0.541 129 G N 4.843 113.709 108.800 0.110 0.000 2.335 129 G HA2 0.639 4.599 3.960 -0.000 0.000 0.316 129 G HA3 0.639 4.599 3.960 -0.000 0.000 0.316 129 G C -0.862 174.142 174.900 0.173 0.000 1.129 129 G CA -0.485 44.749 45.100 0.224 0.000 0.899 129 G HN 0.555 nan 8.290 nan 0.000 0.448 130 I N 1.300 122.035 120.570 0.275 0.000 2.545 130 I HA 0.271 4.441 4.170 -0.000 0.000 0.292 130 I C -0.739 175.532 176.117 0.258 0.000 1.040 130 I CA -1.007 60.401 61.300 0.179 0.000 1.068 130 I CB 2.509 40.577 38.000 0.113 0.000 1.251 130 I HN 0.438 nan 8.210 nan 0.000 0.424 131 W N 8.579 129.884 121.300 0.009 0.000 2.322 131 W HA 0.222 4.882 4.660 -0.000 0.000 0.328 131 W C -1.950 174.511 176.519 -0.096 0.000 1.395 131 W CA -1.660 55.656 57.345 -0.050 0.000 1.267 131 W CB 0.474 29.905 29.460 -0.047 0.000 1.259 131 W HN 0.340 nan 8.180 nan 0.000 0.560 132 P HA -0.151 nan 4.420 nan 0.000 0.218 132 P C -1.265 175.704 177.300 -0.550 0.000 1.148 132 P CA 2.055 64.795 63.100 -0.600 0.000 0.822 132 P CB -0.587 30.290 31.700 -1.372 0.000 0.784 133 P HA -0.123 nan 4.420 nan 0.000 0.218 133 P C 1.176 178.346 177.300 -0.217 0.000 1.146 133 P CA 1.378 64.163 63.100 -0.525 0.000 0.813 133 P CB -0.339 30.853 31.700 -0.847 0.000 0.778 134 V N -6.459 113.407 119.914 -0.079 0.000 3.346 134 V HA 0.225 4.345 4.120 -0.000 0.000 0.309 134 V C 1.718 177.911 176.094 0.164 0.000 1.457 134 V CA -0.279 62.066 62.300 0.077 0.000 1.069 134 V CB -1.130 30.788 31.823 0.159 0.000 0.944 134 V HN -0.063 nan 8.190 nan 0.000 0.449 135 Y N 2.555 122.849 120.300 -0.010 0.000 2.130 135 Y HA -0.015 4.535 4.550 -0.000 0.000 0.287 135 Y C 2.284 178.255 175.900 0.118 0.000 1.124 135 Y CA 2.303 60.433 58.100 0.050 0.000 1.118 135 Y CB -0.401 38.039 38.460 -0.034 0.000 0.994 135 Y HN 0.323 nan 8.280 nan 0.000 0.497 136 N N 0.983 119.622 118.700 -0.102 0.000 2.060 136 N HA -0.242 4.498 4.740 -0.000 0.000 0.195 136 N C 2.050 177.509 175.510 -0.084 0.000 1.028 136 N CA 2.102 55.054 53.050 -0.164 0.000 0.861 136 N CB -0.754 37.704 38.487 -0.049 0.000 1.029 136 N HN 0.741 nan 8.380 nan 0.000 0.428 137 I N -2.247 118.327 120.570 0.007 0.000 2.761 137 I HA -0.047 4.123 4.170 -0.000 0.000 0.261 137 I C 1.862 178.032 176.117 0.088 0.000 1.198 137 I CA 0.794 62.112 61.300 0.030 0.000 1.482 137 I CB -0.178 37.850 38.000 0.047 0.000 1.100 137 I HN -0.093 nan 8.210 nan 0.000 0.445 138 F N 1.521 121.488 119.950 0.029 0.000 2.149 138 F HA -0.078 4.449 4.527 -0.000 0.000 0.294 138 F C 2.379 178.272 175.800 0.155 0.000 1.095 138 F CA 1.456 59.562 58.000 0.176 0.000 1.276 138 F CB -0.094 39.015 39.000 0.183 0.000 1.023 138 F HN -0.071 nan 8.300 nan 0.000 0.480 139 M N 0.764 120.467 119.600 0.172 0.000 2.065 139 M HA -0.250 4.230 4.480 -0.000 0.000 0.259 139 M C 2.290 178.602 176.300 0.020 0.000 1.069 139 M CA 1.875 57.211 55.300 0.059 0.000 1.110 139 M CB -1.482 31.018 32.600 -0.168 0.000 1.328 139 M HN 0.186 nan 8.290 nan 0.000 0.405 140 K N 0.410 120.778 120.400 -0.053 0.000 2.015 140 K HA -0.242 4.078 4.320 -0.000 0.000 0.216 140 K C 1.709 178.203 176.600 -0.176 0.000 1.052 140 K CA 2.046 58.281 56.287 -0.087 0.000 0.937 140 K CB -0.160 32.289 32.500 -0.085 0.000 0.719 140 K HN 0.232 nan 8.250 nan 0.000 0.446 141 N N -0.189 118.326 118.700 -0.307 0.000 2.205 141 N HA -0.199 4.541 4.740 -0.000 0.000 0.186 141 N C 1.576 176.627 175.510 -0.765 0.000 1.015 141 N CA 1.297 53.963 53.050 -0.640 0.000 0.862 141 N CB -0.465 37.421 38.487 -1.002 0.000 0.986 141 N HN 0.373 nan 8.380 nan 0.000 0.429 142 Y N 1.736 121.658 120.300 -0.631 0.000 2.163 142 Y HA -0.207 4.343 4.550 -0.000 0.000 0.288 142 Y C 2.442 178.244 175.900 -0.164 0.000 1.136 142 Y CA 1.910 59.837 58.100 -0.289 0.000 1.147 142 Y CB -0.287 38.177 38.460 0.007 0.000 0.987 142 Y HN -0.103 nan 8.280 nan 0.000 0.509 143 K N 0.736 121.100 120.400 -0.059 0.000 2.063 143 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 143 K C 1.255 177.751 176.600 -0.173 0.000 1.048 143 K CA 2.059 58.287 56.287 -0.098 0.000 0.928 143 K CB -0.442 32.055 32.500 -0.005 0.000 0.713 143 K HN 0.280 nan 8.250 nan 0.000 0.442 144 N N 0.422 119.005 118.700 -0.195 0.000 2.567 144 N HA 0.027 4.767 4.740 -0.000 0.000 0.195 144 N C 0.471 175.847 175.510 -0.222 0.000 1.242 144 N CA 1.062 53.998 53.050 -0.191 0.000 0.884 144 N CB -0.035 38.336 38.487 -0.193 0.000 1.007 144 N HN 0.501 nan 8.380 nan 0.000 0.450 145 G N 1.087 109.723 108.800 -0.273 0.000 2.269 145 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.277 145 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.277 145 G C 1.266 176.027 174.900 -0.232 0.000 1.008 145 G CA 0.725 45.676 45.100 -0.249 0.000 0.774 145 G HN 0.271 nan 8.290 nan 0.000 0.511 146 K N -0.547 119.639 120.400 -0.357 0.000 2.057 146 K HA -0.024 4.296 4.320 -0.000 0.000 0.207 146 K C 1.785 178.248 176.600 -0.229 0.000 1.049 146 K CA 1.280 57.353 56.287 -0.357 0.000 0.931 146 K CB -0.354 31.819 32.500 -0.545 0.000 0.714 146 K HN 0.476 nan 8.250 nan 0.000 0.440 147 F N 1.974 121.828 119.950 -0.161 0.000 2.816 147 F HA 0.011 4.538 4.527 -0.000 0.000 0.302 147 F C 1.408 177.196 175.800 -0.020 0.000 1.178 147 F CA -0.227 57.678 58.000 -0.159 0.000 1.421 147 F CB -0.603 38.290 39.000 -0.178 0.000 1.114 147 F HN -0.030 nan 8.300 nan 0.000 0.573 148 D N 0.053 120.509 120.400 0.093 0.000 2.144 148 D HA -0.144 4.496 4.640 -0.000 0.000 0.200 148 D C 1.991 178.355 176.300 0.106 0.000 0.978 148 D CA 0.903 54.952 54.000 0.081 0.000 0.833 148 D CB -0.169 40.625 40.800 -0.009 0.000 0.961 148 D HN 0.113 nan 8.370 nan 0.000 0.470 149 N N 0.885 119.632 118.700 0.080 0.000 2.120 149 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 149 N C 1.031 176.623 175.510 0.137 0.000 1.024 149 N CA 0.997 54.094 53.050 0.080 0.000 0.852 149 N CB -0.219 38.295 38.487 0.045 0.000 1.003 149 N HN 0.182 nan 8.380 nan 0.000 0.424 150 D N -0.136 120.369 120.400 0.177 0.000 2.269 150 D HA -0.003 4.637 4.640 -0.000 0.000 0.208 150 D C 1.339 177.969 176.300 0.550 0.000 0.963 150 D CA 0.484 54.652 54.000 0.281 0.000 0.864 150 D CB -0.160 40.653 40.800 0.021 0.000 0.936 150 D HN 0.342 nan 8.370 nan 0.000 0.505 151 M N 0.299 120.194 119.600 0.492 0.000 2.682 151 M HA 0.111 4.591 4.480 -0.000 0.000 0.235 151 M C 0.294 176.722 176.300 0.213 0.000 1.114 151 M CA 0.248 55.796 55.300 0.414 0.000 1.053 151 M CB 0.180 33.005 32.600 0.374 0.000 1.599 151 M HN -0.103 nan 8.290 nan 0.000 0.520 152 I N 0.944 121.629 120.570 0.190 0.000 2.474 152 I HA 0.242 4.412 4.170 -0.000 0.000 0.287 152 I C 0.097 176.273 176.117 0.098 0.000 1.048 152 I CA -0.199 61.171 61.300 0.117 0.000 1.383 152 I CB 0.946 39.005 38.000 0.098 0.000 1.412 152 I HN 0.085 nan 8.210 nan 0.000 0.531 157 K N 0.438 120.852 120.400 0.023 0.000 2.118 157 K HA 0.654 4.974 4.320 -0.000 0.000 0.254 157 K C -0.095 176.523 176.600 0.030 0.000 0.961 157 K CA -0.849 55.451 56.287 0.021 0.000 0.876 157 K CB 2.103 34.612 32.500 0.014 0.000 1.077 157 K HN -0.279 nan 8.250 nan 0.000 0.440 158 K N 1.883 122.301 120.400 0.029 0.000 2.259 158 K HA 0.328 4.648 4.320 -0.000 0.000 0.252 158 K C -0.576 176.042 176.600 0.030 0.000 0.936 158 K CA -0.455 55.857 56.287 0.042 0.000 0.810 158 K CB 1.344 33.871 32.500 0.045 0.000 1.143 158 K HN 0.526 nan 8.250 nan 0.000 0.427 159 M N 3.165 122.789 119.600 0.040 0.000 2.249 159 M HA 0.034 4.514 4.480 -0.000 0.000 0.340 159 M C 0.475 176.778 176.300 0.005 0.000 1.166 159 M CA 0.191 55.489 55.300 -0.004 0.000 1.115 159 M CB 0.415 33.003 32.600 -0.021 0.000 1.606 159 M HN 0.606 nan 8.290 nan 0.000 0.448 160 N N 4.138 122.812 118.700 -0.043 0.000 2.518 160 N HA 0.359 5.099 4.740 -0.000 0.000 0.283 160 N C -1.548 173.891 175.510 -0.118 0.000 1.119 160 N CA 0.002 53.022 53.050 -0.051 0.000 0.983 160 N CB 0.828 39.275 38.487 -0.066 0.000 1.139 160 N HN 0.631 nan 8.380 nan 0.000 0.465 161 I N 4.733 125.248 120.570 -0.093 0.000 2.583 161 I HA 0.075 4.245 4.170 -0.000 0.000 0.276 161 I C 1.336 177.364 176.117 -0.149 0.000 1.089 161 I CA -0.390 60.773 61.300 -0.229 0.000 1.103 161 I CB 1.762 39.651 38.000 -0.185 0.000 1.209 161 I HN 0.489 nan 8.210 nan 0.000 0.484 162 L N 2.978 124.089 121.223 -0.188 0.000 1.989 162 L HA -0.064 4.276 4.340 -0.000 0.000 0.211 162 L C 0.361 177.195 176.870 -0.060 0.000 1.071 162 L CA 2.007 56.769 54.840 -0.129 0.000 0.749 162 L CB 0.216 42.120 42.059 -0.259 0.000 0.890 162 L HN 0.630 nan 8.230 nan 0.000 0.431 163 D N -2.107 118.233 120.400 -0.100 0.000 2.599 163 D HA 0.417 5.057 4.640 -0.000 0.000 0.252 163 D C -1.153 175.170 176.300 0.038 0.000 1.232 163 D CA -0.374 53.643 54.000 0.028 0.000 0.819 163 D CB 1.785 42.657 40.800 0.120 0.000 1.401 163 D HN -0.078 nan 8.370 nan 0.000 0.429 164 M N 2.511 122.201 119.600 0.150 0.000 2.060 164 M HA 0.369 4.849 4.480 -0.000 0.000 0.275 164 M C -1.036 175.472 176.300 0.347 0.000 0.919 164 M CA -0.511 54.951 55.300 0.271 0.000 0.970 164 M CB 1.526 34.290 32.600 0.274 0.000 1.670 164 M HN 0.076 nan 8.290 nan 0.000 0.440 165 L N 3.499 124.909 121.223 0.313 0.000 2.331 165 L HA 0.711 5.051 4.340 -0.000 0.000 0.275 165 L C -2.297 174.624 176.870 0.085 0.000 1.022 165 L CA -2.159 52.809 54.840 0.213 0.000 0.812 165 L CB 1.511 43.693 42.059 0.206 0.000 1.257 165 L HN 0.258 nan 8.230 nan 0.000 0.435 166 P HA 0.219 nan 4.420 nan 0.000 0.271 166 P C -1.154 176.274 177.300 0.214 0.000 1.218 166 P CA 0.027 62.924 63.100 -0.337 0.000 0.780 166 P CB 0.508 31.900 31.700 -0.514 0.000 0.901 167 F N 1.705 121.720 119.950 0.107 0.000 2.639 167 F HA 0.377 4.904 4.527 -0.000 0.000 0.326 167 F C -2.038 173.967 175.800 0.342 0.000 1.150 167 F CA -0.728 57.440 58.000 0.280 0.000 1.057 167 F CB 1.622 40.811 39.000 0.314 0.000 1.300 167 F HN 0.110 nan 8.300 nan 0.000 0.486 168 D N 4.604 124.836 120.400 -0.281 0.000 2.469 168 D HA 0.496 5.136 4.640 -0.000 0.000 0.251 168 D C 0.198 176.174 176.300 -0.540 0.000 1.173 168 D CA -0.008 53.882 54.000 -0.184 0.000 0.882 168 D CB 2.070 43.097 40.800 0.380 0.000 1.129 168 D HN 0.719 nan 8.370 nan 0.000 0.549 169 A N 2.383 124.779 122.820 -0.706 0.000 2.252 169 A HA 0.006 4.326 4.320 -0.000 0.000 0.207 169 A C 1.486 178.956 177.584 -0.190 0.000 1.194 169 A CA 0.694 52.470 52.037 -0.435 0.000 0.809 169 A CB -0.161 18.704 19.000 -0.226 0.000 0.814 169 A HN 0.438 nan 8.150 nan 0.000 0.482 170 S N -1.317 114.191 115.700 -0.319 0.000 2.535 170 S HA 0.357 4.827 4.470 -0.000 0.000 0.214 170 S C -0.170 174.221 174.600 -0.349 0.000 0.980 170 S CA -0.312 57.673 58.200 -0.358 0.000 0.907 170 S CB -0.189 62.702 63.200 -0.515 0.000 0.790 170 S HN 0.224 nan 8.310 nan 0.000 0.510 171 F N 2.460 122.444 119.950 0.057 0.000 2.449 171 F HA 0.508 5.035 4.527 0.000 0.000 0.342 171 F C 0.624 176.448 175.800 0.041 0.000 1.127 171 F CA -2.118 55.910 58.000 0.046 0.000 0.975 171 F CB 1.379 40.396 39.000 0.028 0.000 1.146 171 F HN -0.105 nan 8.300 nan 0.000 0.444 172 D N 0.404 120.958 120.400 0.256 0.000 2.149 172 D HA -0.008 4.632 4.640 -0.000 0.000 0.206 172 D C 1.066 177.335 176.300 -0.051 0.000 0.967 172 D CA 1.370 55.466 54.000 0.160 0.000 0.848 172 D CB 0.216 41.197 40.800 0.302 0.000 0.998 172 D HN 0.562 nan 8.370 nan 0.000 0.474 173 T N -3.433 111.122 114.554 0.001 0.000 2.864 173 T HA 0.635 4.985 4.350 -0.000 0.000 0.289 173 T C 1.010 175.649 174.700 -0.102 0.000 1.082 173 T CA -0.267 61.783 62.100 -0.084 0.000 1.009 173 T CB 2.013 70.861 68.868 -0.034 0.000 1.234 173 T HN -0.092 nan 8.240 nan 0.000 0.526 174 A N 0.552 123.283 122.820 -0.148 0.000 2.024 174 A HA -0.090 4.230 4.320 -0.000 0.000 0.220 174 A C 2.140 179.617 177.584 -0.178 0.000 1.164 174 A CA 1.700 53.614 52.037 -0.204 0.000 0.643 174 A CB -1.260 17.634 19.000 -0.177 0.000 0.806 174 A HN 0.923 nan 8.150 nan 0.000 0.451 175 N N -0.283 118.354 118.700 -0.106 0.000 2.381 175 N HA -0.136 4.604 4.740 -0.000 0.000 0.182 175 N C 0.408 175.866 175.510 -0.088 0.000 1.025 175 N CA 1.154 54.156 53.050 -0.080 0.000 0.888 175 N CB -0.113 38.354 38.487 -0.034 0.000 0.965 175 N HN 0.431 nan 8.380 nan 0.000 0.438 176 D N 0.542 120.891 120.400 -0.085 0.000 2.347 176 D HA 0.037 4.676 4.640 -0.000 0.000 0.215 176 D C 0.462 176.613 176.300 -0.249 0.000 0.976 176 D CA 0.265 54.243 54.000 -0.037 0.000 0.884 176 D CB 0.448 41.330 40.800 0.136 0.000 0.915 176 D HN 0.355 nan 8.370 nan 0.000 0.526 177 I N 2.955 123.202 120.570 -0.539 0.000 2.436 177 I HA -0.028 4.142 4.170 -0.000 0.000 0.289 177 I C 0.322 176.185 176.117 -0.423 0.000 1.083 177 I CA -0.592 60.155 61.300 -0.922 0.000 1.372 177 I CB 0.324 37.842 38.000 -0.804 0.000 1.408 177 I HN -0.112 nan 8.210 nan 0.000 0.516 178 D N 3.793 124.017 120.400 -0.295 0.000 2.368 178 D HA -0.032 4.608 4.640 -0.000 0.000 0.240 178 D C 0.862 177.088 176.300 -0.125 0.000 1.169 178 D CA -0.476 53.452 54.000 -0.120 0.000 0.906 178 D CB 0.965 41.754 40.800 -0.018 0.000 1.187 178 D HN 0.597 nan 8.370 nan 0.000 0.435 179 E N -0.039 120.116 120.200 -0.076 0.000 2.106 179 E HA -0.272 4.078 4.350 -0.000 0.000 0.192 179 E C 1.618 178.187 176.600 -0.052 0.000 0.984 179 E CA 0.927 57.291 56.400 -0.061 0.000 0.806 179 E CB 0.093 29.770 29.700 -0.039 0.000 0.750 179 E HN 0.706 nan 8.360 nan 0.000 0.458 180 E N -0.360 119.815 120.200 -0.042 0.000 2.023 180 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 180 E C 1.941 178.504 176.600 -0.062 0.000 1.003 180 E CA 1.941 58.320 56.400 -0.035 0.000 0.809 180 E CB -0.047 29.641 29.700 -0.020 0.000 0.755 180 E HN 0.172 nan 8.360 nan 0.000 0.449 181 T N 0.841 115.332 114.554 -0.104 0.000 2.665 181 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 181 T C 1.796 176.373 174.700 -0.206 0.000 1.035 181 T CA 1.726 63.683 62.100 -0.238 0.000 1.151 181 T CB -0.254 68.464 68.868 -0.250 0.000 0.862 181 T HN 0.169 nan 8.240 nan 0.000 0.438 182 K N 0.610 120.937 120.400 -0.123 0.000 2.211 182 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 182 K C 1.454 178.071 176.600 0.028 0.000 1.047 182 K CA 1.185 57.455 56.287 -0.028 0.000 0.935 182 K CB 0.058 32.525 32.500 -0.056 0.000 0.728 182 K HN 0.232 nan 8.250 nan 0.000 0.452 183 N N 0.269 118.971 118.700 0.004 0.000 2.250 183 N HA -0.053 4.687 4.740 -0.000 0.000 0.190 183 N C -0.189 175.344 175.510 0.039 0.000 1.116 183 N CA -0.051 53.014 53.050 0.025 0.000 0.881 183 N CB -0.150 38.342 38.487 0.008 0.000 1.006 183 N HN 0.162 nan 8.380 nan 0.000 0.491 184 N N 1.968 120.690 118.700 0.037 0.000 2.294 184 N HA -0.146 4.594 4.740 -0.000 0.000 0.248 184 N C 1.327 176.894 175.510 0.096 0.000 1.242 184 N CA 0.178 53.268 53.050 0.066 0.000 0.848 184 N CB 0.812 39.350 38.487 0.086 0.000 1.084 184 N HN -0.070 nan 8.380 nan 0.000 0.457 185 K N 2.515 122.952 120.400 0.062 0.000 2.144 185 K HA -0.236 4.084 4.320 -0.000 0.000 0.209 185 K C 1.572 178.195 176.600 0.039 0.000 1.047 185 K CA 1.812 58.124 56.287 0.042 0.000 0.927 185 K CB -0.040 32.473 32.500 0.023 0.000 0.716 185 K HN 0.639 nan 8.250 nan 0.000 0.454 186 R N -1.922 118.609 120.500 0.052 0.000 2.334 186 R HA 0.142 4.482 4.340 -0.000 0.000 0.212 186 R C 0.810 177.011 176.300 -0.165 0.000 0.897 186 R CA 0.261 56.329 56.100 -0.054 0.000 1.056 186 R CB 0.213 30.441 30.300 -0.121 0.000 1.046 186 R HN 0.270 nan 8.270 nan 0.000 0.513 187 Y N -0.747 119.492 120.300 -0.103 0.000 2.581 187 Y HA 0.066 4.616 4.550 -0.000 0.000 0.271 187 Y C 1.645 177.509 175.900 -0.059 0.000 1.100 187 Y CA 0.174 58.177 58.100 -0.162 0.000 1.281 187 Y CB 0.197 38.561 38.460 -0.160 0.000 1.237 187 Y HN 0.141 nan 8.280 nan 0.000 0.514 188 N N 1.067 119.858 118.700 0.151 0.000 2.520 188 N HA -0.156 4.584 4.740 -0.000 0.000 0.185 188 N C 1.443 177.010 175.510 0.096 0.000 1.068 188 N CA 1.525 54.647 53.050 0.121 0.000 0.911 188 N CB -0.648 37.889 38.487 0.085 0.000 0.961 188 N HN 0.491 nan 8.380 nan 0.000 0.446 189 M N -1.077 118.568 119.600 0.075 0.000 2.502 189 M HA 0.244 4.724 4.480 -0.000 0.000 0.243 189 M C -0.439 175.914 176.300 0.088 0.000 1.130 189 M CA 0.226 55.569 55.300 0.072 0.000 1.055 189 M CB 0.097 32.733 32.600 0.061 0.000 1.457 189 M HN -0.096 nan 8.290 nan 0.000 0.488 190 L N 1.170 122.446 121.223 0.087 0.000 2.332 190 L HA 0.561 4.901 4.340 -0.000 0.000 0.269 190 L C -0.247 176.777 176.870 0.257 0.000 1.016 190 L CA -0.814 54.083 54.840 0.095 0.000 0.809 190 L CB 1.732 43.732 42.059 -0.098 0.000 1.280 190 L HN 0.218 nan 8.230 nan 0.000 0.447 191 Q N -0.022 119.946 119.800 0.280 0.000 2.544 191 Q HA 0.340 4.680 4.340 -0.000 0.000 0.291 191 Q C -0.892 175.247 176.000 0.233 0.000 1.068 191 Q CA -1.077 54.879 55.803 0.254 0.000 0.785 191 Q CB 1.873 30.682 28.738 0.118 0.000 1.481 191 Q HN 0.548 nan 8.270 nan 0.000 0.430 192 N N 0.850 119.559 118.700 0.015 0.000 2.698 192 N HA -0.224 4.516 4.740 -0.000 0.000 0.258 192 N C -0.328 175.221 175.510 0.066 0.000 0.978 192 N CA 1.304 54.334 53.050 -0.032 0.000 0.777 192 N CB -1.051 37.443 38.487 0.012 0.000 0.907 192 N HN 0.597 nan 8.380 nan 0.000 0.543 193 Y N -2.440 117.922 120.300 0.105 0.000 2.481 193 Y HA 0.218 4.768 4.550 -0.000 0.000 0.247 193 Y C 1.371 177.402 175.900 0.218 0.000 1.151 193 Y CA -0.229 57.976 58.100 0.174 0.000 1.238 193 Y CB -0.272 38.274 38.460 0.143 0.000 1.179 193 Y HN 0.088 nan 8.280 nan 0.000 0.524 194 T N -1.497 113.030 114.554 -0.044 0.000 2.701 194 T HA 0.170 4.520 4.350 -0.000 0.000 0.303 194 T C 1.279 176.076 174.700 0.161 0.000 1.030 194 T CA -0.217 61.924 62.100 0.067 0.000 1.010 194 T CB 1.022 69.849 68.868 -0.068 0.000 1.007 194 T HN 0.299 nan 8.240 nan 0.000 0.532 195 I N 0.301 120.959 120.570 0.148 0.000 2.163 195 I HA -0.099 4.071 4.170 -0.000 0.000 0.240 195 I C 2.966 179.057 176.117 -0.043 0.000 1.081 195 I CA 1.730 63.186 61.300 0.259 0.000 1.353 195 I CB -0.465 37.699 38.000 0.274 0.000 1.054 195 I HN 0.900 nan 8.210 nan 0.000 0.407 196 E N 1.063 120.966 120.200 -0.496 0.000 2.085 196 E HA -0.288 4.062 4.350 -0.000 0.000 0.194 196 E C 1.648 178.108 176.600 -0.235 0.000 0.994 196 E CA 1.836 57.868 56.400 -0.613 0.000 0.801 196 E CB 0.055 29.340 29.700 -0.693 0.000 0.743 196 E HN 0.406 nan 8.360 nan 0.000 0.453 197 D N 0.027 120.338 120.400 -0.147 0.000 2.097 197 D HA -0.157 4.483 4.640 -0.000 0.000 0.195 197 D C 2.141 178.409 176.300 -0.052 0.000 0.989 197 D CA 1.872 55.819 54.000 -0.088 0.000 0.827 197 D CB -0.334 40.413 40.800 -0.089 0.000 0.966 197 D HN 0.323 nan 8.370 nan 0.000 0.456 198 V N -0.638 119.287 119.914 0.019 0.000 2.626 198 V HA -0.034 4.086 4.120 -0.000 0.000 0.252 198 V C 2.277 178.239 176.094 -0.221 0.000 1.067 198 V CA 1.508 63.795 62.300 -0.022 0.000 1.081 198 V CB -1.023 30.849 31.823 0.082 0.000 0.686 198 V HN 0.102 nan 8.190 nan 0.000 0.468 199 A N 1.200 123.823 122.820 -0.328 0.000 1.877 199 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 199 A C 2.158 179.534 177.584 -0.347 0.000 1.186 199 A CA 2.149 53.764 52.037 -0.703 0.000 0.620 199 A CB -0.811 17.808 19.000 -0.635 0.000 0.822 199 A HN 0.599 nan 8.150 nan 0.000 0.443 200 N N -0.255 118.342 118.700 -0.172 0.000 2.135 200 N HA 0.001 4.741 4.740 -0.000 0.000 0.186 200 N C 0.969 176.451 175.510 -0.048 0.000 1.027 200 N CA 0.299 53.310 53.050 -0.064 0.000 0.849 200 N CB -0.577 37.880 38.487 -0.050 0.000 1.002 200 N HN 0.500 nan 8.380 nan 0.000 0.425 201 L N 1.041 122.228 121.223 -0.060 0.000 2.472 201 L HA -0.129 4.211 4.340 -0.000 0.000 0.273 201 L C 1.385 178.239 176.870 -0.026 0.000 1.254 201 L CA 0.328 55.148 54.840 -0.034 0.000 0.823 201 L CB 0.382 42.432 42.059 -0.014 0.000 1.096 201 L HN 0.327 nan 8.230 nan 0.000 0.521 202 I N -1.941 118.672 120.570 0.072 0.000 4.519 202 I HA -0.525 3.645 4.170 -0.000 0.000 0.056 202 I C 1.656 177.910 176.117 0.229 0.000 0.610 202 I CA 1.564 62.988 61.300 0.206 0.000 0.951 202 I CB -1.073 36.921 38.000 -0.010 0.000 0.858 202 I HN 0.826 nan 8.210 nan 0.000 0.164 203 H N 1.308 120.360 119.070 -0.031 0.000 2.363 203 H HA -0.045 4.511 4.556 -0.000 0.000 0.301 203 H C 2.040 177.344 175.328 -0.041 0.000 1.074 203 H CA 2.591 58.619 56.048 -0.033 0.000 1.354 203 H CB -0.090 29.624 29.762 -0.079 0.000 1.397 203 H HN 0.498 nan 8.280 nan 0.000 0.516 204 Q N 0.297 120.021 119.800 -0.126 0.000 2.020 204 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 204 Q C 2.173 178.047 176.000 -0.209 0.000 0.982 204 Q CA 1.698 57.374 55.803 -0.212 0.000 0.838 204 Q CB 0.040 28.684 28.738 -0.157 0.000 0.899 204 Q HN 0.442 nan 8.270 nan 0.000 0.423 205 K N -0.710 119.531 120.400 -0.264 0.000 2.288 205 K HA -0.092 4.228 4.320 -0.000 0.000 0.201 205 K C 0.519 176.621 176.600 -0.831 0.000 1.048 205 K CA 1.041 56.955 56.287 -0.622 0.000 0.956 205 K CB 0.340 32.300 32.500 -0.900 0.000 0.746 205 K HN 0.323 nan 8.250 nan 0.000 0.461 206 Y N -1.348 118.963 120.300 0.019 0.000 2.795 206 Y HA 0.198 4.748 4.550 0.000 0.000 0.274 206 Y C 0.957 176.902 175.900 0.076 0.000 1.035 206 Y CA -0.202 57.920 58.100 0.037 0.000 1.252 206 Y CB 0.949 39.428 38.460 0.032 0.000 1.399 206 Y HN 0.147 nan 8.280 nan 0.000 0.579 207 G N 1.602 110.559 108.800 0.262 0.000 2.512 207 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.254 207 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.254 207 G C -0.330 174.755 174.900 0.307 0.000 1.199 207 G CA -0.423 44.910 45.100 0.387 0.000 0.941 207 G HN 0.144 nan 8.290 nan 0.000 0.569 208 K N 0.718 121.189 120.400 0.118 0.000 2.185 208 K HA 0.588 4.908 4.320 -0.000 0.000 0.271 208 K C 0.770 177.392 176.600 0.036 0.000 1.013 208 K CA 0.273 56.547 56.287 -0.020 0.000 0.943 208 K CB 1.005 33.481 32.500 -0.040 0.000 0.998 208 K HN 0.686 nan 8.250 nan 0.000 0.468 209 I N -0.966 119.620 120.570 0.028 0.000 3.170 209 I HA 0.451 4.621 4.170 -0.000 0.000 0.312 209 I C -0.340 175.804 176.117 0.045 0.000 1.085 209 I CA -0.997 60.333 61.300 0.051 0.000 0.999 209 I CB 2.027 40.080 38.000 0.088 0.000 1.233 209 I HN 0.578 nan 8.210 nan 0.000 0.467 210 N N 1.461 120.183 118.700 0.037 0.000 2.301 210 N HA 0.419 5.159 4.740 -0.000 0.000 0.247 210 N C -1.023 174.493 175.510 0.010 0.000 1.347 210 N CA -0.368 52.696 53.050 0.023 0.000 0.844 210 N CB 0.652 39.145 38.487 0.010 0.000 1.332 210 N HN 0.677 nan 8.380 nan 0.000 0.494 211 M N 0.868 120.480 119.600 0.020 0.000 2.322 211 M HA 0.351 4.831 4.480 -0.000 0.000 0.285 211 M C -2.192 174.104 176.300 -0.007 0.000 1.119 211 M CA -0.695 54.601 55.300 -0.007 0.000 0.953 211 M CB 2.892 35.478 32.600 -0.022 0.000 1.701 211 M HN 0.072 nan 8.290 nan 0.000 0.479 212 L N 4.264 125.458 121.223 -0.048 0.000 2.404 212 L HA 0.709 5.049 4.340 -0.000 0.000 0.272 212 L C -1.674 175.119 176.870 -0.129 0.000 0.980 212 L CA -0.481 54.296 54.840 -0.105 0.000 0.836 212 L CB 2.012 43.993 42.059 -0.131 0.000 1.238 212 L HN 0.492 nan 8.230 nan 0.000 0.408 213 V N 5.002 124.806 119.914 -0.183 0.000 2.347 213 V HA 0.321 4.441 4.120 -0.000 0.000 0.280 213 V C -0.232 175.744 176.094 -0.197 0.000 1.021 213 V CA -0.599 61.603 62.300 -0.162 0.000 0.847 213 V CB 1.014 32.743 31.823 -0.157 0.000 0.990 213 V HN 0.719 nan 8.190 nan 0.000 0.444 214 H N 4.099 123.052 119.070 -0.194 0.000 2.723 214 H HA 0.343 4.899 4.556 -0.000 0.000 0.294 214 H C -0.068 175.183 175.328 -0.129 0.000 1.079 214 H CA 0.175 56.125 56.048 -0.164 0.000 1.411 214 H CB 1.477 31.167 29.762 -0.121 0.000 1.439 214 H HN 0.613 nan 8.280 nan 0.000 0.474 215 S N 6.511 121.960 115.700 -0.419 0.000 2.794 215 S HA 0.241 4.711 4.470 -0.000 0.000 0.244 215 S C -1.146 173.283 174.600 -0.284 0.000 1.045 215 S CA -0.683 57.373 58.200 -0.240 0.000 1.114 215 S CB -0.813 62.292 63.200 -0.159 0.000 1.085 215 S HN 0.636 nan 8.310 nan 0.000 0.488 216 L N -0.421 120.527 121.223 -0.458 0.000 2.393 216 L HA 1.130 5.470 4.340 -0.000 0.000 0.260 216 L C -0.795 175.945 176.870 -0.216 0.000 1.002 216 L CA -0.851 53.780 54.840 -0.349 0.000 0.818 216 L CB 1.603 43.423 42.059 -0.398 0.000 1.369 216 L HN 0.082 nan 8.230 nan 0.000 0.412 217 A N 1.563 124.274 122.820 -0.181 0.000 2.612 217 A HA 0.885 5.205 4.320 -0.000 0.000 0.293 217 A C -1.559 175.917 177.584 -0.180 0.000 1.075 217 A CA -0.466 51.506 52.037 -0.107 0.000 0.680 217 A CB 1.782 20.765 19.000 -0.027 0.000 1.279 217 A HN 0.786 nan 8.150 nan 0.000 0.411 218 N N -0.944 117.664 118.700 -0.153 0.000 2.815 218 N HA 0.713 5.453 4.740 -0.000 0.000 0.253 218 N C -1.571 173.868 175.510 -0.118 0.000 1.202 218 N CA 0.518 53.467 53.050 -0.168 0.000 0.925 218 N CB 2.189 40.520 38.487 -0.260 0.000 1.622 218 N HN 1.713 nan 8.380 nan 0.000 0.497 219 A N 1.804 124.567 122.820 -0.095 0.000 2.513 219 A HA 0.406 4.726 4.320 -0.000 0.000 0.296 219 A C 0.247 177.807 177.584 -0.040 0.000 1.052 219 A CA -0.478 51.514 52.037 -0.074 0.000 0.714 219 A CB 1.181 20.118 19.000 -0.104 0.000 1.279 219 A HN 0.636 nan 8.150 nan 0.000 0.397 220 K N 0.580 120.972 120.400 -0.014 0.000 2.155 220 K HA -0.039 4.281 4.320 -0.000 0.000 0.203 220 K C 0.335 176.937 176.600 0.003 0.000 1.052 220 K CA 1.526 57.819 56.287 0.009 0.000 0.948 220 K CB 0.174 32.688 32.500 0.024 0.000 0.728 220 K HN 0.780 nan 8.250 nan 0.000 0.448 221 E N 0.675 120.872 120.200 -0.006 0.000 2.511 221 E HA -0.004 4.346 4.350 -0.000 0.000 0.214 221 E C 0.695 177.280 176.600 -0.025 0.000 1.062 221 E CA -0.133 56.264 56.400 -0.005 0.000 1.213 221 E CB 0.900 30.606 29.700 0.010 0.000 1.214 221 E HN -0.005 nan 8.360 nan 0.000 0.441 222 V N 0.633 120.520 119.914 -0.045 0.000 2.594 222 V HA -0.310 3.810 4.120 -0.000 0.000 0.253 222 V C 1.792 177.848 176.094 -0.063 0.000 1.069 222 V CA 1.989 64.239 62.300 -0.083 0.000 1.082 222 V CB -0.037 31.726 31.823 -0.100 0.000 0.680 222 V HN 0.381 nan 8.190 nan 0.000 0.469 223 Q N -0.174 119.607 119.800 -0.032 0.000 2.123 223 Q HA -0.034 4.306 4.340 -0.000 0.000 0.199 223 Q C 0.883 176.867 176.000 -0.026 0.000 0.966 223 Q CA 0.810 56.600 55.803 -0.022 0.000 0.845 223 Q CB 0.028 28.763 28.738 -0.005 0.000 0.907 223 Q HN 0.593 nan 8.270 nan 0.000 0.439 224 K N 2.008 122.397 120.400 -0.019 0.000 2.276 224 K HA 0.011 4.331 4.320 -0.000 0.000 0.259 224 K C -0.460 176.130 176.600 -0.018 0.000 1.001 224 K CA -0.157 56.122 56.287 -0.013 0.000 0.927 224 K CB 0.366 32.865 32.500 -0.001 0.000 0.969 224 K HN 0.078 nan 8.250 nan 0.000 0.490 225 D N 0.606 120.998 120.400 -0.012 0.000 2.332 225 D HA 0.070 4.710 4.640 -0.000 0.000 0.252 225 D C 1.172 177.481 176.300 0.014 0.000 1.050 225 D CA -0.656 53.340 54.000 -0.006 0.000 0.970 225 D CB 0.584 41.376 40.800 -0.013 0.000 1.141 225 D HN 0.285 nan 8.370 nan 0.000 0.485 226 L N -0.180 121.062 121.223 0.032 0.000 2.017 226 L HA -0.300 4.040 4.340 -0.000 0.000 0.234 226 L C 2.461 179.349 176.870 0.029 0.000 1.097 226 L CA 1.624 56.498 54.840 0.056 0.000 0.816 226 L CB -0.521 41.577 42.059 0.066 0.000 0.914 226 L HN 0.534 nan 8.230 nan 0.000 0.444 227 L N -0.560 120.670 121.223 0.011 0.000 2.103 227 L HA -0.293 4.047 4.340 -0.000 0.000 0.215 227 L C 1.176 178.042 176.870 -0.006 0.000 1.080 227 L CA 1.915 56.752 54.840 -0.005 0.000 0.764 227 L CB -0.411 41.645 42.059 -0.005 0.000 0.890 227 L HN 0.467 nan 8.230 nan 0.000 0.435 228 N N -1.465 117.235 118.700 0.001 0.000 2.327 228 N HA 0.049 4.789 4.740 -0.000 0.000 0.231 228 N C -0.551 174.965 175.510 0.009 0.000 1.130 228 N CA -0.051 52.999 53.050 0.001 0.000 0.845 228 N CB 0.541 39.027 38.487 -0.001 0.000 1.073 228 N HN 0.075 nan 8.380 nan 0.000 0.496 229 T N -0.135 114.430 114.554 0.019 0.000 2.867 229 T HA 0.354 4.704 4.350 -0.000 0.000 0.282 229 T C 0.434 175.153 174.700 0.031 0.000 1.000 229 T CA -0.770 61.354 62.100 0.040 0.000 1.042 229 T CB 1.320 70.240 68.868 0.087 0.000 0.973 229 T HN 0.196 nan 8.240 nan 0.000 0.465 230 S N 2.434 118.157 115.700 0.038 0.000 2.652 230 S HA 0.330 4.800 4.470 -0.000 0.000 0.270 230 S C 1.381 176.009 174.600 0.046 0.000 1.243 230 S CA -0.762 57.454 58.200 0.026 0.000 0.999 230 S CB 1.052 64.266 63.200 0.024 0.000 0.973 230 S HN 0.766 nan 8.310 nan 0.000 0.544 231 R N 0.910 121.422 120.500 0.020 0.000 2.073 231 R HA -0.070 4.270 4.340 -0.000 0.000 0.234 231 R C 2.208 178.557 176.300 0.082 0.000 1.134 231 R CA 1.717 57.834 56.100 0.028 0.000 0.952 231 R CB -0.426 29.873 30.300 -0.001 0.000 0.850 231 R HN 0.809 nan 8.270 nan 0.000 0.433 232 K N -0.944 119.489 120.400 0.055 0.000 2.209 232 K HA -0.072 4.248 4.320 -0.000 0.000 0.204 232 K C 1.738 178.375 176.600 0.061 0.000 1.048 232 K CA 1.330 57.648 56.287 0.052 0.000 0.940 232 K CB -0.050 32.471 32.500 0.034 0.000 0.729 232 K HN 0.389 nan 8.250 nan 0.000 0.451 233 G N -0.661 108.183 108.800 0.074 0.000 2.459 233 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.213 233 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.213 233 G C 1.274 176.226 174.900 0.086 0.000 1.155 233 G CA 0.194 45.333 45.100 0.064 0.000 0.811 233 G HN 0.320 nan 8.290 nan 0.000 0.534 234 Y N 1.245 121.539 120.300 -0.009 0.000 2.114 234 Y HA -0.033 4.517 4.550 -0.000 0.000 0.284 234 Y C 2.536 178.433 175.900 -0.004 0.000 1.143 234 Y CA 1.436 59.531 58.100 -0.008 0.000 1.135 234 Y CB -0.156 38.302 38.460 -0.005 0.000 0.980 234 Y HN 0.065 nan 8.280 nan 0.000 0.499 235 L N 0.059 121.392 121.223 0.183 0.000 2.265 235 L HA -0.181 4.159 4.340 -0.000 0.000 0.215 235 L C 1.943 178.817 176.870 0.005 0.000 1.117 235 L CA 1.532 56.422 54.840 0.084 0.000 0.782 235 L CB -0.549 41.568 42.059 0.097 0.000 0.914 235 L HN 0.309 nan 8.230 nan 0.000 0.441 236 D N 0.172 120.575 120.400 0.005 0.000 2.084 236 D HA -0.164 4.476 4.640 -0.000 0.000 0.196 236 D C 2.251 178.520 176.300 -0.051 0.000 0.985 236 D CA 1.334 55.324 54.000 -0.016 0.000 0.826 236 D CB 0.141 40.938 40.800 -0.004 0.000 0.978 236 D HN 0.203 nan 8.370 nan 0.000 0.456 237 A N 0.114 122.882 122.820 -0.086 0.000 1.873 237 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 237 A C 2.346 179.859 177.584 -0.118 0.000 1.193 237 A CA 1.448 53.411 52.037 -0.123 0.000 0.629 237 A CB -1.097 17.796 19.000 -0.179 0.000 0.826 237 A HN 0.374 nan 8.150 nan 0.000 0.447 238 L N -0.666 120.461 121.223 -0.160 0.000 2.141 238 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 238 L C 2.902 179.772 176.870 0.000 0.000 1.094 238 L CA 1.545 56.321 54.840 -0.106 0.000 0.763 238 L CB -0.268 41.702 42.059 -0.149 0.000 0.908 238 L HN 0.488 nan 8.230 nan 0.000 0.437 239 S N -0.397 115.304 115.700 0.002 0.000 2.383 239 S HA -0.139 4.331 4.470 -0.000 0.000 0.227 239 S C 1.899 176.544 174.600 0.074 0.000 1.026 239 S CA 1.162 59.393 58.200 0.051 0.000 0.981 239 S CB 0.016 63.217 63.200 0.001 0.000 0.818 239 S HN 0.383 nan 8.310 nan 0.000 0.472 240 K N 0.053 120.456 120.400 0.005 0.000 2.352 240 K HA 0.270 4.590 4.320 -0.000 0.000 0.194 240 K C 1.717 178.323 176.600 0.009 0.000 1.038 240 K CA 0.585 56.858 56.287 -0.025 0.000 1.023 240 K CB 0.190 32.627 32.500 -0.104 0.000 0.840 240 K HN 0.238 nan 8.250 nan 0.000 0.519 241 S N 0.168 115.880 115.700 0.020 0.000 2.527 241 S HA 0.097 4.567 4.470 -0.000 0.000 0.227 241 S C 1.707 176.339 174.600 0.054 0.000 1.059 241 S CA 0.114 58.349 58.200 0.057 0.000 0.919 241 S CB 0.519 63.724 63.200 0.008 0.000 0.805 241 S HN 0.110 nan 8.310 nan 0.000 0.500 242 S N 0.142 115.856 115.700 0.023 0.000 2.620 242 S HA 0.198 4.668 4.470 -0.000 0.000 0.234 242 S C 1.450 176.046 174.600 -0.008 0.000 1.064 242 S CA -0.113 58.078 58.200 -0.014 0.000 0.920 242 S CB -0.538 62.664 63.200 0.004 0.000 0.826 242 S HN 0.491 nan 8.310 nan 0.000 0.557 243 Y N 3.799 124.085 120.300 -0.022 0.000 2.293 243 Y HA -0.141 4.409 4.550 -0.000 0.000 0.291 243 Y C 2.518 178.436 175.900 0.030 0.000 1.137 243 Y CA 1.278 59.380 58.100 0.003 0.000 1.202 243 Y CB -0.501 37.969 38.460 0.017 0.000 0.990 243 Y HN 0.365 nan 8.280 nan 0.000 0.537 244 S N -0.165 115.557 115.700 0.037 0.000 2.400 244 S HA -0.234 4.236 4.470 -0.000 0.000 0.232 244 S C 1.939 176.538 174.600 -0.001 0.000 1.025 244 S CA 1.322 59.570 58.200 0.079 0.000 0.993 244 S CB -1.079 62.247 63.200 0.209 0.000 0.808 244 S HN 0.454 nan 8.310 nan 0.000 0.478 245 L N 1.952 123.059 121.223 -0.193 0.000 1.976 245 L HA 0.040 4.380 4.340 -0.000 0.000 0.209 245 L C 2.271 178.996 176.870 -0.241 0.000 1.071 245 L CA 1.561 56.193 54.840 -0.346 0.000 0.746 245 L CB -0.804 40.920 42.059 -0.558 0.000 0.890 245 L HN 0.322 nan 8.230 nan 0.000 0.432 246 I N -1.076 119.299 120.570 -0.325 0.000 2.087 246 I HA -0.400 3.770 4.170 -0.000 0.000 0.240 246 I C 2.713 178.643 176.117 -0.312 0.000 1.054 246 I CA 1.834 62.933 61.300 -0.336 0.000 1.311 246 I CB -0.776 36.965 38.000 -0.431 0.000 1.024 246 I HN 0.380 nan 8.210 nan 0.000 0.402 247 S N 0.699 116.117 115.700 -0.471 0.000 2.359 247 S HA -0.232 4.238 4.470 -0.000 0.000 0.223 247 S C 2.049 176.749 174.600 0.166 0.000 1.039 247 S CA 1.655 59.790 58.200 -0.110 0.000 1.042 247 S CB -0.478 62.728 63.200 0.010 0.000 0.915 247 S HN 0.296 nan 8.310 nan 0.000 0.439 248 L N 1.208 122.523 121.223 0.155 0.000 2.051 248 L HA -0.184 4.156 4.340 -0.000 0.000 0.214 248 L C 2.541 179.538 176.870 0.211 0.000 1.076 248 L CA 2.003 56.988 54.840 0.241 0.000 0.758 248 L CB -0.935 41.202 42.059 0.130 0.000 0.890 248 L HN 0.486 nan 8.230 nan 0.000 0.433 249 C N -1.368 117.960 119.300 0.047 0.000 2.473 249 C HA -0.127 4.333 4.460 -0.000 0.000 0.279 249 C C 2.714 177.684 174.990 -0.033 0.000 1.250 249 C CA 0.794 59.804 59.018 -0.013 0.000 1.713 249 C CB -0.667 27.013 27.740 -0.099 0.000 2.066 249 C HN 0.543 nan 8.230 nan 0.000 0.474 250 K N 0.556 120.897 120.400 -0.098 0.000 2.071 250 K HA -0.227 4.093 4.320 -0.000 0.000 0.217 250 K C 1.558 178.018 176.600 -0.233 0.000 1.054 250 K CA 2.193 58.343 56.287 -0.227 0.000 0.937 250 K CB -0.794 31.497 32.500 -0.349 0.000 0.719 250 K HN 0.647 nan 8.250 nan 0.000 0.454 251 Y N -1.741 118.609 120.300 0.083 0.000 2.365 251 Y HA 0.096 4.646 4.550 -0.000 0.000 0.293 251 Y C 1.811 177.708 175.900 -0.004 0.000 1.119 251 Y CA 0.840 58.976 58.100 0.060 0.000 1.203 251 Y CB -0.063 38.456 38.460 0.098 0.000 1.026 251 Y HN 0.008 nan 8.280 nan 0.000 0.549 252 F N -2.349 117.656 119.950 0.090 0.000 2.664 252 F HA -0.023 4.504 4.527 0.000 0.000 0.296 252 F C 2.176 177.949 175.800 -0.044 0.000 1.125 252 F CA 0.210 58.224 58.000 0.024 0.000 1.444 252 F CB -0.149 38.873 39.000 0.037 0.000 1.114 252 F HN -0.205 nan 8.300 nan 0.000 0.576 253 V N 1.605 121.547 119.914 0.047 0.000 2.594 253 V HA -0.289 3.831 4.120 -0.000 0.000 0.253 253 V C 1.344 177.426 176.094 -0.021 0.000 1.069 253 V CA 2.522 64.758 62.300 -0.107 0.000 1.082 253 V CB -0.683 30.873 31.823 -0.446 0.000 0.680 253 V HN 0.596 nan 8.190 nan 0.000 0.469 254 N N -0.275 118.427 118.700 0.003 0.000 2.203 254 N HA 0.133 4.873 4.740 -0.000 0.000 0.207 254 N C 1.216 176.674 175.510 -0.086 0.000 1.130 254 N CA 0.442 53.510 53.050 0.031 0.000 0.861 254 N CB 0.079 38.611 38.487 0.076 0.000 1.005 254 N HN 0.633 nan 8.380 nan 0.000 0.507 255 I N -2.924 117.556 120.570 -0.151 0.000 3.891 255 I HA 0.397 4.567 4.170 -0.000 0.000 0.331 255 I C -0.413 175.616 176.117 -0.146 0.000 1.406 255 I CA -0.429 60.684 61.300 -0.311 0.000 1.139 255 I CB 0.143 37.890 38.000 -0.421 0.000 1.056 255 I HN -0.014 nan 8.210 nan 0.000 0.399 256 M N 1.436 121.012 119.600 -0.041 0.000 2.383 256 M HA 0.469 4.949 4.480 -0.000 0.000 0.325 256 M C -0.232 176.079 176.300 0.019 0.000 1.092 256 M CA -0.560 54.747 55.300 0.013 0.000 0.961 256 M CB 2.225 34.855 32.600 0.051 0.000 1.672 256 M HN 0.010 nan 8.290 nan 0.000 0.438 257 K N 2.135 122.545 120.400 0.017 0.000 2.180 257 K HA 0.304 4.624 4.320 -0.000 0.000 0.251 257 K C -2.409 174.210 176.600 0.032 0.000 1.014 257 K CA -1.206 55.093 56.287 0.021 0.000 0.913 257 K CB -0.033 32.476 32.500 0.015 0.000 1.008 257 K HN 0.254 nan 8.250 nan 0.000 0.490 258 P HA -0.010 nan 4.420 nan 0.000 0.272 258 P C -0.857 176.454 177.300 0.018 0.000 1.223 258 P CA 0.206 63.326 63.100 0.032 0.000 0.784 258 P CB 0.603 32.313 31.700 0.018 0.000 0.923 259 Q N -2.367 117.441 119.800 0.014 0.000 2.374 259 Q HA -0.144 4.196 4.340 -0.000 0.000 0.218 259 Q C -0.143 175.851 176.000 -0.010 0.000 0.691 259 Q CA 0.592 56.394 55.803 -0.002 0.000 1.340 259 Q CB -2.325 26.409 28.738 -0.007 0.000 1.498 259 Q HN 0.447 nan 8.270 nan 0.000 0.739 260 S N 0.392 116.092 115.700 -0.000 0.000 2.600 260 S HA 0.434 4.904 4.470 -0.000 0.000 0.265 260 S C 0.187 174.772 174.600 -0.025 0.000 1.325 260 S CA 0.052 58.247 58.200 -0.008 0.000 1.002 260 S CB 1.666 64.871 63.200 0.008 0.000 0.921 260 S HN 0.389 nan 8.310 nan 0.000 0.554 261 S N 0.289 115.966 115.700 -0.037 0.000 2.549 261 S HA 0.743 5.213 4.470 -0.000 0.000 0.280 261 S C -1.141 173.425 174.600 -0.057 0.000 1.109 261 S CA -0.814 57.352 58.200 -0.056 0.000 0.905 261 S CB 0.502 63.652 63.200 -0.082 0.000 1.081 261 S HN 0.523 nan 8.310 nan 0.000 0.477 262 I N 3.494 124.025 120.570 -0.064 0.000 2.646 262 I HA 0.632 4.802 4.170 -0.000 0.000 0.299 262 I C -0.666 175.408 176.117 -0.072 0.000 1.036 262 I CA -1.026 60.233 61.300 -0.068 0.000 1.074 262 I CB 2.035 39.993 38.000 -0.071 0.000 1.258 262 I HN 0.811 nan 8.210 nan 0.000 0.430 263 I N 1.366 121.894 120.570 -0.069 0.000 2.865 263 I HA 0.810 4.980 4.170 -0.000 0.000 0.302 263 I C -0.319 175.773 176.117 -0.042 0.000 1.140 263 I CA -0.344 60.918 61.300 -0.064 0.000 1.021 263 I CB 2.291 40.252 38.000 -0.065 0.000 1.233 263 I HN 0.598 nan 8.210 nan 0.000 0.427 264 S N 4.177 119.853 115.700 -0.040 0.000 2.806 264 S HA 0.867 5.337 4.470 -0.000 0.000 0.315 264 S C -1.048 173.544 174.600 -0.013 0.000 1.127 264 S CA -0.749 57.463 58.200 0.021 0.000 0.918 264 S CB 1.740 64.920 63.200 -0.034 0.000 1.240 264 S HN 0.607 nan 8.310 nan 0.000 0.552 265 L N 0.655 121.894 121.223 0.027 0.000 2.365 265 L HA 0.802 5.142 4.340 -0.000 0.000 0.273 265 L C 0.206 177.076 176.870 -0.001 0.000 1.000 265 L CA 0.056 54.873 54.840 -0.039 0.000 0.819 265 L CB 2.041 44.064 42.059 -0.061 0.000 1.284 265 L HN 1.052 nan 8.230 nan 0.000 0.418 266 T N 0.990 115.523 114.554 -0.036 0.000 2.838 266 T HA 0.665 5.015 4.350 -0.000 0.000 0.292 266 T C -1.955 172.794 174.700 0.080 0.000 1.113 266 T CA -0.354 61.757 62.100 0.018 0.000 1.008 266 T CB 1.127 69.972 68.868 -0.038 0.000 1.259 266 T HN 0.366 nan 8.240 nan 0.000 0.520 267 Y N 0.431 120.698 120.300 -0.054 0.000 2.492 267 Y HA 0.452 5.002 4.550 -0.000 0.000 0.346 267 Y C 0.790 176.665 175.900 -0.042 0.000 0.997 267 Y CA -0.983 57.068 58.100 -0.082 0.000 1.025 267 Y CB 1.642 39.997 38.460 -0.174 0.000 1.263 267 Y HN 0.937 nan 8.280 nan 0.000 0.454 268 H N 3.585 122.217 119.070 -0.731 0.000 2.541 268 H HA -0.031 4.525 4.556 -0.000 0.000 0.289 268 H C 1.602 176.670 175.328 -0.433 0.000 1.054 268 H CA 1.643 57.440 56.048 -0.419 0.000 1.250 268 H CB 0.109 29.709 29.762 -0.270 0.000 1.369 268 H HN 0.714 nan 8.280 nan 0.000 0.578 269 A N -0.393 122.003 122.820 -0.706 0.000 2.178 269 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 269 A C 2.500 179.979 177.584 -0.175 0.000 1.157 269 A CA 1.233 53.039 52.037 -0.386 0.000 0.689 269 A CB -0.642 18.181 19.000 -0.296 0.000 0.787 269 A HN 0.624 nan 8.150 nan 0.000 0.465 270 S N -0.543 115.072 115.700 -0.142 0.000 2.383 270 S HA -0.180 4.290 4.470 -0.000 0.000 0.227 270 S C 1.767 176.301 174.600 -0.109 0.000 1.026 270 S CA 1.277 59.441 58.200 -0.059 0.000 0.981 270 S CB -0.249 62.938 63.200 -0.021 0.000 0.818 270 S HN 0.593 nan 8.310 nan 0.000 0.472 271 Q N 0.595 120.258 119.800 -0.228 0.000 2.297 271 Q HA 0.360 4.700 4.340 -0.000 0.000 0.203 271 Q C 0.134 175.958 176.000 -0.293 0.000 0.931 271 Q CA 0.847 56.512 55.803 -0.229 0.000 0.885 271 Q CB 0.100 28.728 28.738 -0.184 0.000 0.991 271 Q HN 0.414 nan 8.270 nan 0.000 0.498 272 K N 0.252 120.375 120.400 -0.461 0.000 2.443 272 K HA 0.453 4.773 4.320 -0.000 0.000 0.251 272 K C -0.735 175.752 176.600 -0.188 0.000 0.972 272 K CA -0.964 55.149 56.287 -0.289 0.000 0.833 272 K CB 2.454 34.782 32.500 -0.287 0.000 1.317 272 K HN -0.235 nan 8.250 nan 0.000 0.441 273 V N 1.771 121.638 119.914 -0.078 0.000 2.455 273 V HA 0.183 4.303 4.120 -0.000 0.000 0.273 273 V C -0.092 176.003 176.094 0.001 0.000 1.045 273 V CA -0.608 61.677 62.300 -0.025 0.000 0.976 273 V CB 1.030 32.854 31.823 0.002 0.000 0.993 273 V HN 0.347 nan 8.190 nan 0.000 0.475 274 V N 7.899 127.833 119.914 0.034 0.000 2.305 274 V HA 0.311 4.431 4.120 -0.000 0.000 0.275 274 V C -2.269 173.867 176.094 0.071 0.000 1.020 274 V CA -1.682 60.675 62.300 0.096 0.000 0.811 274 V CB 1.414 33.354 31.823 0.196 0.000 1.031 274 V HN 0.777 nan 8.190 nan 0.000 0.439 275 P HA 0.354 nan 4.420 nan 0.000 0.268 275 P C 1.021 178.216 177.300 -0.174 0.000 1.204 275 P CA 0.949 64.026 63.100 -0.039 0.000 0.768 275 P CB 0.895 32.576 31.700 -0.032 0.000 0.842 276 G N 1.743 110.434 108.800 -0.180 0.000 2.195 276 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.224 276 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.224 276 G C -0.179 174.534 174.900 -0.312 0.000 0.990 276 G CA -0.390 44.505 45.100 -0.342 0.000 0.639 276 G HN 0.554 nan 8.290 nan 0.000 0.514 277 Y N 2.650 122.805 120.300 -0.241 0.000 2.821 277 Y HA 0.553 5.103 4.550 -0.000 0.000 0.331 277 Y C 0.988 176.889 175.900 0.002 0.000 1.251 277 Y CA 0.044 58.126 58.100 -0.030 0.000 1.494 277 Y CB -0.117 38.440 38.460 0.162 0.000 1.493 277 Y HN 0.335 nan 8.280 nan 0.000 0.496 278 G N 0.533 109.250 108.800 -0.138 0.000 2.828 278 G HA2 0.457 4.417 3.960 -0.000 0.000 0.244 278 G HA3 0.457 4.417 3.960 -0.000 0.000 0.244 278 G C 0.656 175.479 174.900 -0.128 0.000 1.365 278 G CA -0.600 44.446 45.100 -0.091 0.000 1.041 278 G HN 1.007 nan 8.290 nan 0.000 0.560 279 G N -2.241 106.529 108.800 -0.050 0.000 2.162 279 G HA2 0.242 4.202 3.960 -0.000 0.000 0.260 279 G HA3 0.242 4.202 3.960 -0.000 0.000 0.260 279 G C 1.435 176.315 174.900 -0.033 0.000 0.976 279 G CA 1.162 46.241 45.100 -0.035 0.000 0.655 279 G HN 2.557 nan 8.290 nan 0.000 0.533 280 G N -1.766 107.023 108.800 -0.018 0.000 2.141 280 G HA2 -0.120 3.839 3.960 -0.000 0.000 0.231 280 G HA3 -0.120 3.839 3.960 -0.000 0.000 0.231 280 G C 0.975 175.778 174.900 -0.162 0.000 0.984 280 G CA 1.237 46.277 45.100 -0.101 0.000 0.660 280 G HN 1.235 nan 8.290 nan 0.000 0.525 281 M N 1.950 121.452 119.600 -0.163 0.000 2.175 281 M HA 0.056 4.536 4.480 -0.000 0.000 0.264 281 M C 2.700 179.055 176.300 0.091 0.000 1.063 281 M CA 2.630 57.805 55.300 -0.207 0.000 1.119 281 M CB -0.529 31.671 32.600 -0.667 0.000 1.377 281 M HN 0.762 nan 8.290 nan 0.000 0.415 282 S N -1.228 114.601 115.700 0.215 0.000 2.368 282 S HA -0.117 4.353 4.470 -0.000 0.000 0.225 282 S C 1.968 176.651 174.600 0.138 0.000 1.030 282 S CA 1.568 59.959 58.200 0.319 0.000 0.999 282 S CB -1.052 62.309 63.200 0.268 0.000 0.844 282 S HN 0.526 nan 8.310 nan 0.000 0.459 283 S N 2.749 118.485 115.700 0.060 0.000 2.382 283 S HA 0.079 4.549 4.470 -0.000 0.000 0.228 283 S C 2.240 176.813 174.600 -0.045 0.000 1.027 283 S CA 1.057 59.261 58.200 0.005 0.000 0.991 283 S CB -0.785 62.378 63.200 -0.061 0.000 0.823 283 S HN 0.798 nan 8.310 nan 0.000 0.469 284 A N 1.753 124.531 122.820 -0.071 0.000 1.930 284 A HA 0.007 4.327 4.320 -0.000 0.000 0.215 284 A C 2.066 179.657 177.584 0.012 0.000 1.176 284 A CA 0.884 52.888 52.037 -0.055 0.000 0.632 284 A CB -0.210 18.746 19.000 -0.074 0.000 0.819 284 A HN 0.178 nan 8.150 nan 0.000 0.445 285 K N 0.360 120.804 120.400 0.073 0.000 2.057 285 K HA 0.011 4.331 4.320 -0.000 0.000 0.206 285 K C 2.215 178.837 176.600 0.036 0.000 1.050 285 K CA 1.330 57.666 56.287 0.082 0.000 0.935 285 K CB -0.972 31.624 32.500 0.160 0.000 0.715 285 K HN 0.422 nan 8.250 nan 0.000 0.439 286 A N 1.499 124.342 122.820 0.037 0.000 1.883 286 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 286 A C 2.430 180.022 177.584 0.013 0.000 1.186 286 A CA 2.385 54.434 52.037 0.021 0.000 0.624 286 A CB -0.717 18.301 19.000 0.030 0.000 0.822 286 A HN 0.303 nan 8.150 nan 0.000 0.444 287 A N -0.450 122.376 122.820 0.010 0.000 1.873 287 A HA -0.032 4.288 4.320 -0.000 0.000 0.215 287 A C 2.231 179.811 177.584 -0.006 0.000 1.186 287 A CA 1.511 53.552 52.037 0.008 0.000 0.616 287 A CB -0.706 18.297 19.000 0.004 0.000 0.823 287 A HN 0.755 nan 8.150 nan 0.000 0.442 288 L N -0.406 120.806 121.223 -0.019 0.000 2.079 288 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 288 L C 2.260 179.103 176.870 -0.046 0.000 1.081 288 L CA 2.124 56.936 54.840 -0.048 0.000 0.752 288 L CB -0.312 41.711 42.059 -0.060 0.000 0.896 288 L HN 0.503 nan 8.230 nan 0.000 0.433 289 E N -1.097 119.087 120.200 -0.027 0.000 2.152 289 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 289 E C 2.226 178.816 176.600 -0.018 0.000 0.983 289 E CA 1.026 57.410 56.400 -0.027 0.000 0.818 289 E CB 0.062 29.752 29.700 -0.018 0.000 0.758 289 E HN 0.451 nan 8.360 nan 0.000 0.467 290 S N 0.698 116.393 115.700 -0.009 0.000 2.357 290 S HA -0.140 4.330 4.470 -0.000 0.000 0.221 290 S C 1.408 176.006 174.600 -0.005 0.000 1.031 290 S CA 1.213 59.410 58.200 -0.004 0.000 0.982 290 S CB -0.132 63.071 63.200 0.005 0.000 0.853 290 S HN 0.188 nan 8.310 nan 0.000 0.458 291 D N 0.835 121.230 120.400 -0.008 0.000 2.182 291 D HA -0.066 4.574 4.640 -0.000 0.000 0.201 291 D C 1.963 178.253 176.300 -0.017 0.000 0.986 291 D CA 1.220 55.216 54.000 -0.007 0.000 0.847 291 D CB -0.956 39.830 40.800 -0.024 0.000 0.942 291 D HN 0.358 nan 8.370 nan 0.000 0.467 292 T N 0.747 115.280 114.554 -0.035 0.000 2.720 292 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 292 T C 1.996 176.686 174.700 -0.016 0.000 1.037 292 T CA 1.018 63.094 62.100 -0.039 0.000 1.144 292 T CB 0.003 68.841 68.868 -0.050 0.000 0.864 292 T HN 0.179 nan 8.240 nan 0.000 0.444 293 R N 0.124 120.619 120.500 -0.009 0.000 2.075 293 R HA -0.019 4.321 4.340 -0.000 0.000 0.232 293 R C 2.530 178.838 176.300 0.012 0.000 1.126 293 R CA 1.040 57.140 56.100 -0.001 0.000 0.963 293 R CB -0.542 29.752 30.300 -0.009 0.000 0.858 293 R HN 0.257 nan 8.270 nan 0.000 0.435 294 V N 1.463 121.386 119.914 0.014 0.000 2.379 294 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 294 V C 2.297 178.443 176.094 0.086 0.000 1.044 294 V CA 1.481 63.799 62.300 0.030 0.000 1.036 294 V CB -0.401 31.454 31.823 0.053 0.000 0.664 294 V HN 0.282 nan 8.190 nan 0.000 0.453 295 L N 0.274 121.544 121.223 0.079 0.000 2.083 295 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 295 L C 2.709 179.613 176.870 0.056 0.000 1.083 295 L CA 1.486 56.374 54.840 0.080 0.000 0.752 295 L CB -0.782 41.281 42.059 0.006 0.000 0.899 295 L HN 0.372 nan 8.230 nan 0.000 0.433 296 A N -0.694 122.147 122.820 0.035 0.000 1.930 296 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 296 A C 2.175 179.784 177.584 0.042 0.000 1.175 296 A CA 1.314 53.365 52.037 0.024 0.000 0.627 296 A CB -0.739 18.270 19.000 0.016 0.000 0.815 296 A HN 0.477 nan 8.150 nan 0.000 0.443 297 Y N 0.148 120.398 120.300 -0.083 0.000 2.145 297 Y HA -0.241 4.308 4.550 -0.000 0.000 0.286 297 Y C 2.515 178.361 175.900 -0.091 0.000 1.145 297 Y CA 2.240 60.261 58.100 -0.130 0.000 1.148 297 Y CB -0.418 37.893 38.460 -0.248 0.000 0.981 297 Y HN 0.460 nan 8.280 nan 0.000 0.507 298 H N -0.039 118.986 119.070 -0.075 0.000 2.333 298 H HA -0.066 4.490 4.556 -0.000 0.000 0.302 298 H C 2.428 177.730 175.328 -0.042 0.000 1.075 298 H CA 1.907 57.881 56.048 -0.123 0.000 1.348 298 H CB -0.528 29.254 29.762 0.034 0.000 1.393 298 H HN 0.369 nan 8.280 nan 0.000 0.509 299 L N -0.188 121.097 121.223 0.104 0.000 2.141 299 L HA -0.059 4.281 4.340 -0.000 0.000 0.209 299 L C 2.634 179.560 176.870 0.093 0.000 1.094 299 L CA 0.847 55.733 54.840 0.077 0.000 0.763 299 L CB -0.716 41.317 42.059 -0.042 0.000 0.908 299 L HN 0.272 nan 8.230 nan 0.000 0.437 300 G N 0.202 109.004 108.800 0.002 0.000 2.575 300 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.215 300 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.215 300 G C 1.589 176.463 174.900 -0.045 0.000 1.262 300 G CA 0.218 45.303 45.100 -0.025 0.000 0.807 300 G HN 0.137 nan 8.290 nan 0.000 0.567 301 R N 0.891 121.303 120.500 -0.147 0.000 2.113 301 R HA -0.090 4.250 4.340 -0.000 0.000 0.244 301 R C 2.196 178.443 176.300 -0.089 0.000 1.142 301 R CA 1.677 57.687 56.100 -0.149 0.000 0.953 301 R CB -1.475 28.655 30.300 -0.283 0.000 0.860 301 R HN 0.557 nan 8.270 nan 0.000 0.438 302 N N -0.998 117.678 118.700 -0.041 0.000 2.290 302 N HA -0.057 4.683 4.740 -0.000 0.000 0.179 302 N C 0.700 176.060 175.510 -0.249 0.000 1.016 302 N CA 0.769 53.751 53.050 -0.115 0.000 0.871 302 N CB 0.116 38.585 38.487 -0.029 0.000 0.987 302 N HN 0.277 nan 8.380 nan 0.000 0.431 303 Y N -0.544 119.726 120.300 -0.050 0.000 2.626 303 Y HA 0.245 4.795 4.550 -0.000 0.000 0.248 303 Y C 0.059 175.937 175.900 -0.035 0.000 1.147 303 Y CA -0.701 57.377 58.100 -0.037 0.000 1.219 303 Y CB 0.394 38.836 38.460 -0.030 0.000 1.279 303 Y HN -0.111 nan 8.280 nan 0.000 0.541 304 N N 1.856 120.606 118.700 0.082 0.000 2.707 304 N HA -0.225 4.515 4.740 -0.000 0.000 0.253 304 N C -1.114 174.423 175.510 0.044 0.000 0.998 304 N CA 0.622 53.695 53.050 0.039 0.000 0.751 304 N CB -1.144 37.352 38.487 0.014 0.000 0.920 304 N HN 0.475 nan 8.380 nan 0.000 0.539 305 I N 0.627 121.230 120.570 0.055 0.000 2.465 305 I HA 0.354 4.524 4.170 -0.000 0.000 0.291 305 I C 0.428 176.541 176.117 -0.008 0.000 1.014 305 I CA -0.843 60.470 61.300 0.021 0.000 1.093 305 I CB 1.716 39.727 38.000 0.018 0.000 1.267 305 I HN 0.010 nan 8.210 nan 0.000 0.431 306 R N 5.667 126.151 120.500 -0.027 0.000 2.598 306 R HA 0.747 5.087 4.340 -0.000 0.000 0.279 306 R C -0.908 175.363 176.300 -0.049 0.000 0.984 306 R CA -0.798 55.279 56.100 -0.038 0.000 0.999 306 R CB 2.429 32.698 30.300 -0.052 0.000 1.114 306 R HN 0.527 nan 8.270 nan 0.000 0.493 307 I N 1.207 121.749 120.570 -0.047 0.000 2.607 307 I HA 0.374 4.544 4.170 -0.000 0.000 0.290 307 I C -1.412 174.674 176.117 -0.052 0.000 1.129 307 I CA -0.529 60.737 61.300 -0.056 0.000 1.042 307 I CB 1.706 39.672 38.000 -0.058 0.000 1.242 307 I HN 0.647 nan 8.210 nan 0.000 0.421 308 N N 3.435 122.098 118.700 -0.061 0.000 2.831 308 N HA 0.485 5.225 4.740 -0.000 0.000 0.276 308 N C -1.488 173.982 175.510 -0.066 0.000 1.416 308 N CA -0.540 52.476 53.050 -0.056 0.000 0.799 308 N CB 2.355 40.811 38.487 -0.052 0.000 1.554 308 N HN 0.495 nan 8.380 nan 0.000 0.541 309 T N 0.284 114.796 114.554 -0.070 0.000 2.912 309 T HA 0.590 4.940 4.350 -0.000 0.000 0.299 309 T C -1.113 173.520 174.700 -0.111 0.000 1.052 309 T CA -0.488 61.560 62.100 -0.086 0.000 0.996 309 T CB 0.712 69.527 68.868 -0.089 0.000 1.070 309 T HN 0.274 nan 8.240 nan 0.000 0.465 310 I N 3.401 123.895 120.570 -0.127 0.000 2.321 310 I HA 0.315 4.485 4.170 -0.000 0.000 0.291 310 I C 0.491 176.471 176.117 -0.229 0.000 0.998 310 I CA -0.473 60.727 61.300 -0.167 0.000 1.227 310 I CB 1.722 39.630 38.000 -0.155 0.000 1.368 310 I HN 0.490 nan 8.210 nan 0.000 0.466 311 S N 6.196 121.686 115.700 -0.351 0.000 2.485 311 S HA 0.550 5.020 4.470 -0.000 0.000 0.312 311 S C 0.141 174.604 174.600 -0.229 0.000 1.102 311 S CA -0.640 57.314 58.200 -0.409 0.000 1.066 311 S CB -0.061 62.526 63.200 -1.022 0.000 1.102 311 S HN 0.642 nan 8.310 nan 0.000 0.519 312 A N 4.062 126.799 122.820 -0.139 0.000 2.286 312 A HA 0.783 5.103 4.320 -0.000 0.000 0.286 312 A C 0.910 178.558 177.584 0.107 0.000 1.097 312 A CA -0.245 51.717 52.037 -0.126 0.000 0.821 312 A CB 0.249 18.953 19.000 -0.494 0.000 1.076 312 A HN 0.848 nan 8.150 nan 0.000 0.490 313 G N -0.361 108.521 108.800 0.137 0.000 2.535 313 G HA2 0.527 4.487 3.960 -0.000 0.000 0.282 313 G HA3 0.527 4.487 3.960 -0.000 0.000 0.282 313 G C -2.747 172.272 174.900 0.199 0.000 1.350 313 G CA -1.206 44.015 45.100 0.202 0.000 1.039 313 G HN 0.551 nan 8.290 nan 0.000 0.509 314 P HA 0.392 nan 4.420 nan 0.000 0.282 314 P C -0.906 176.399 177.300 0.008 0.000 1.262 314 P CA -0.235 62.862 63.100 -0.005 0.000 0.773 314 P CB 1.300 32.952 31.700 -0.079 0.000 0.879 315 L N 2.739 123.931 121.223 -0.052 0.000 2.401 315 L HA 0.442 4.782 4.340 -0.000 0.000 0.266 315 L C 0.200 176.969 176.870 -0.168 0.000 0.991 315 L CA -0.718 54.028 54.840 -0.157 0.000 0.818 315 L CB 2.175 43.966 42.059 -0.447 0.000 1.321 315 L HN 0.125 nan 8.230 nan 0.000 0.413 316 K N 2.760 123.075 120.400 -0.142 0.000 2.480 316 K HA 0.237 4.557 4.320 -0.000 0.000 0.241 316 K C -0.225 176.302 176.600 -0.121 0.000 1.261 316 K CA -0.106 56.114 56.287 -0.111 0.000 1.193 316 K CB -0.179 32.274 32.500 -0.078 0.000 1.598 316 K HN 0.751 nan 8.250 nan 0.000 0.278 317 S N 0.200 115.814 115.700 -0.144 0.000 2.624 317 S HA 0.142 4.612 4.470 -0.000 0.000 0.263 317 S C 1.211 175.768 174.600 -0.072 0.000 1.287 317 S CA -0.840 57.282 58.200 -0.131 0.000 0.990 317 S CB 1.688 64.794 63.200 -0.157 0.000 0.950 317 S HN 0.614 nan 8.310 nan 0.000 0.561 318 R N 0.473 120.940 120.500 -0.055 0.000 2.094 318 R HA -0.167 4.173 4.340 -0.000 0.000 0.239 318 R C 2.301 178.595 176.300 -0.010 0.000 1.137 318 R CA 1.716 57.804 56.100 -0.020 0.000 0.943 318 R CB -1.137 29.161 30.300 -0.002 0.000 0.850 318 R HN 0.853 nan 8.270 nan 0.000 0.433 319 A N 0.401 123.208 122.820 -0.021 0.000 2.015 319 A HA -0.026 4.294 4.320 -0.000 0.000 0.219 319 A C 2.271 179.856 177.584 0.001 0.000 1.163 319 A CA 1.417 53.446 52.037 -0.015 0.000 0.646 319 A CB -0.522 18.457 19.000 -0.035 0.000 0.806 319 A HN 0.558 nan 8.150 nan 0.000 0.448 320 A N -0.705 122.108 122.820 -0.011 0.000 1.972 320 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 320 A C 1.904 179.507 177.584 0.032 0.000 1.169 320 A CA 1.903 53.939 52.037 -0.002 0.000 0.635 320 A CB -0.925 18.040 19.000 -0.058 0.000 0.810 320 A HN 0.394 nan 8.150 nan 0.000 0.446 321 T N 0.233 114.800 114.554 0.021 0.000 3.272 321 T HA 0.371 4.721 4.350 -0.000 0.000 0.250 321 T C 1.247 175.978 174.700 0.050 0.000 1.082 321 T CA 0.450 62.574 62.100 0.040 0.000 0.968 321 T CB 0.006 68.889 68.868 0.024 0.000 1.015 321 T HN 0.494 nan 8.240 nan 0.000 0.563 322 A N 1.523 124.373 122.820 0.050 0.000 2.261 322 A HA 0.436 4.756 4.320 -0.000 0.000 0.208 322 A C 0.754 178.370 177.584 0.055 0.000 1.223 322 A CA 0.011 52.074 52.037 0.042 0.000 0.833 322 A CB -0.690 18.321 19.000 0.019 0.000 0.830 322 A HN 0.692 nan 8.150 nan 0.000 0.483 368 F N 3.594 123.614 119.950 0.115 0.000 2.557 368 F HA 0.501 5.028 4.527 -0.000 0.000 0.384 368 F C 1.033 176.918 175.800 0.141 0.000 1.057 368 F CA -0.347 57.762 58.000 0.182 0.000 1.169 368 F CB 0.111 39.204 39.000 0.155 0.000 1.070 368 F HN 0.171 nan 8.300 nan 0.000 0.554 369 I N 2.274 122.589 120.570 -0.426 0.000 4.930 369 I HA -0.305 3.865 4.170 -0.000 0.000 0.238 369 I C 1.252 177.270 176.117 -0.166 0.000 0.516 369 I CA 1.213 62.288 61.300 -0.376 0.000 1.558 369 I CB -1.228 36.647 38.000 -0.208 0.000 3.359 369 I HN 0.591 nan 8.210 nan 0.000 1.060 370 D N 0.321 120.698 120.400 -0.038 0.000 2.117 370 D HA -0.181 4.459 4.640 -0.000 0.000 0.197 370 D C 1.810 178.145 176.300 0.059 0.000 0.987 370 D CA 2.220 56.229 54.000 0.014 0.000 0.829 370 D CB -0.189 40.642 40.800 0.053 0.000 0.961 370 D HN 0.624 nan 8.370 nan 0.000 0.460 371 Y N 2.042 122.341 120.300 -0.002 0.000 2.163 371 Y HA -0.078 4.471 4.550 -0.000 0.000 0.288 371 Y C 2.329 178.261 175.900 0.054 0.000 1.136 371 Y CA 1.449 59.586 58.100 0.062 0.000 1.147 371 Y CB -0.507 38.031 38.460 0.131 0.000 0.987 371 Y HN -0.083 nan 8.280 nan 0.000 0.509 372 A N 0.722 123.309 122.820 -0.389 0.000 1.940 372 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 372 A C 2.300 179.755 177.584 -0.214 0.000 1.176 372 A CA 2.109 53.868 52.037 -0.463 0.000 0.631 372 A CB -1.177 17.483 19.000 -0.567 0.000 0.814 372 A HN 0.607 nan 8.150 nan 0.000 0.446 373 I N -1.129 119.351 120.570 -0.149 0.000 2.286 373 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 373 I C 2.490 178.576 176.117 -0.052 0.000 1.104 373 I CA 1.439 62.694 61.300 -0.074 0.000 1.397 373 I CB -0.302 37.661 38.000 -0.062 0.000 1.072 373 I HN 0.419 nan 8.210 nan 0.000 0.417 374 E N 0.347 120.518 120.200 -0.049 0.000 2.038 374 E HA -0.296 4.054 4.350 -0.000 0.000 0.195 374 E C 2.175 178.740 176.600 -0.059 0.000 1.000 374 E CA 1.709 58.088 56.400 -0.034 0.000 0.803 374 E CB -0.209 29.510 29.700 0.032 0.000 0.750 374 E HN 0.419 nan 8.360 nan 0.000 0.448 375 Y N 0.634 120.817 120.300 -0.194 0.000 2.128 375 Y HA -0.272 4.278 4.550 0.000 0.000 0.284 375 Y C 2.680 178.549 175.900 -0.051 0.000 1.154 375 Y CA 1.974 60.003 58.100 -0.118 0.000 1.149 375 Y CB -0.611 37.704 38.460 -0.241 0.000 0.976 375 Y HN 0.028 nan 8.280 nan 0.000 0.505 376 S N -0.175 115.631 115.700 0.176 0.000 2.383 376 S HA -0.229 4.241 4.470 -0.000 0.000 0.229 376 S C 1.746 176.350 174.600 0.007 0.000 1.030 376 S CA 1.812 60.093 58.200 0.135 0.000 1.002 376 S CB -0.418 62.839 63.200 0.095 0.000 0.829 376 S HN 0.680 nan 8.310 nan 0.000 0.467 377 E N -0.102 120.066 120.200 -0.054 0.000 2.427 377 E HA 0.027 4.377 4.350 -0.000 0.000 0.196 377 E C 1.822 178.323 176.600 -0.165 0.000 1.028 377 E CA 0.504 56.853 56.400 -0.084 0.000 0.864 377 E CB 0.149 29.808 29.700 -0.068 0.000 0.813 377 E HN 0.514 nan 8.360 nan 0.000 0.514 378 K N -0.697 119.516 120.400 -0.311 0.000 2.370 378 K HA 0.066 4.386 4.320 -0.000 0.000 0.194 378 K C 0.646 176.867 176.600 -0.632 0.000 1.070 378 K CA 0.371 56.339 56.287 -0.532 0.000 0.998 378 K CB 0.578 32.609 32.500 -0.781 0.000 0.911 378 K HN 0.099 nan 8.250 nan 0.000 0.533 379 Y N 0.231 120.406 120.300 -0.208 0.000 2.430 379 Y HA 0.349 4.899 4.550 -0.000 0.000 0.254 379 Y C 0.725 176.583 175.900 -0.070 0.000 1.088 379 Y CA -1.123 56.863 58.100 -0.191 0.000 1.267 379 Y CB 0.299 38.536 38.460 -0.372 0.000 1.204 379 Y HN -0.145 nan 8.280 nan 0.000 0.515 380 A N 1.444 124.311 122.820 0.080 0.000 2.445 380 A HA 0.237 4.557 4.320 -0.000 0.000 0.242 380 A C -1.371 176.233 177.584 0.032 0.000 1.075 380 A CA -0.938 51.138 52.037 0.064 0.000 0.777 380 A CB -0.013 19.017 19.000 0.050 0.000 1.013 380 A HN 0.099 nan 8.150 nan 0.000 0.493 381 P HA -0.118 nan 4.420 nan 0.000 0.216 381 P C -0.017 177.285 177.300 0.003 0.000 1.157 381 P CA 1.014 64.121 63.100 0.011 0.000 0.880 381 P CB -0.016 31.687 31.700 0.004 0.000 0.791 382 L N -0.830 120.395 121.223 0.003 0.000 2.275 382 L HA 0.234 4.574 4.340 -0.000 0.000 0.288 382 L C 1.353 178.219 176.870 -0.006 0.000 1.046 382 L CA 0.234 55.073 54.840 -0.002 0.000 0.805 382 L CB 0.582 42.642 42.059 0.002 0.000 1.193 382 L HN -0.184 nan 8.230 nan 0.000 0.426 383 R N 0.938 121.429 120.500 -0.015 0.000 2.334 383 R HA 0.101 4.441 4.340 -0.000 0.000 0.216 383 R C 0.438 176.724 176.300 -0.023 0.000 0.905 383 R CA -0.161 55.923 56.100 -0.028 0.000 1.064 383 R CB 0.308 30.583 30.300 -0.041 0.000 1.046 383 R HN 0.728 nan 8.270 nan 0.000 0.508 384 Q N 1.137 120.930 119.800 -0.012 0.000 2.479 384 Q HA -0.003 4.337 4.340 -0.000 0.000 0.267 384 Q C -0.549 175.449 176.000 -0.003 0.000 1.071 384 Q CA 0.182 55.982 55.803 -0.006 0.000 0.935 384 Q CB 0.686 29.424 28.738 0.000 0.000 1.295 384 Q HN -0.135 nan 8.270 nan 0.000 0.476 385 K N 1.269 121.668 120.400 -0.001 0.000 2.298 385 K HA 0.157 4.477 4.320 -0.000 0.000 0.280 385 K C -0.752 175.858 176.600 0.017 0.000 1.032 385 K CA -0.551 55.737 56.287 0.002 0.000 0.958 385 K CB 0.520 33.019 32.500 -0.002 0.000 0.978 385 K HN 0.572 nan 8.250 nan 0.000 0.472 386 L N 6.611 127.849 121.223 0.026 0.000 2.283 386 L HA 0.252 4.592 4.340 -0.000 0.000 0.287 386 L C -0.926 175.979 176.870 0.058 0.000 1.073 386 L CA 0.103 54.975 54.840 0.052 0.000 0.822 386 L CB 0.260 42.364 42.059 0.075 0.000 1.186 386 L HN 0.521 nan 8.230 nan 0.000 0.436 387 L N 3.456 124.719 121.223 0.066 0.000 2.416 387 L HA 0.415 4.755 4.340 -0.000 0.000 0.262 387 L C 1.524 178.468 176.870 0.123 0.000 1.093 387 L CA -0.078 54.801 54.840 0.065 0.000 0.801 387 L CB 1.345 43.438 42.059 0.057 0.000 1.191 387 L HN 0.774 nan 8.230 nan 0.000 0.459 388 S N -1.486 114.272 115.700 0.097 0.000 2.414 388 S HA -0.144 4.326 4.470 -0.000 0.000 0.227 388 S C 1.710 176.430 174.600 0.200 0.000 1.022 388 S CA 0.989 59.304 58.200 0.191 0.000 0.958 388 S CB -0.590 62.630 63.200 0.034 0.000 0.797 388 S HN 0.875 nan 8.310 nan 0.000 0.493 389 T N -0.330 114.299 114.554 0.125 0.000 2.929 389 T HA -0.099 4.251 4.350 -0.000 0.000 0.271 389 T C 1.257 176.004 174.700 0.079 0.000 1.085 389 T CA 1.379 63.533 62.100 0.091 0.000 1.125 389 T CB -0.671 68.239 68.868 0.069 0.000 0.874 389 T HN 0.288 nan 8.240 nan 0.000 0.494 390 D N 1.421 121.875 120.400 0.089 0.000 2.097 390 D HA 0.004 4.644 4.640 -0.000 0.000 0.195 390 D C 1.920 178.256 176.300 0.060 0.000 0.989 390 D CA 0.695 54.736 54.000 0.068 0.000 0.827 390 D CB -0.350 40.493 40.800 0.071 0.000 0.966 390 D HN 0.352 nan 8.370 nan 0.000 0.456 391 I N 0.979 121.601 120.570 0.087 0.000 2.315 391 I HA -0.096 4.074 4.170 -0.000 0.000 0.248 391 I C 2.499 178.630 176.117 0.024 0.000 1.117 391 I CA 1.084 62.391 61.300 0.011 0.000 1.404 391 I CB -0.819 37.120 38.000 -0.101 0.000 1.071 391 I HN -0.001 nan 8.210 nan 0.000 0.419 392 G N -0.224 108.616 108.800 0.067 0.000 2.418 392 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.217 392 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.217 392 G C 1.787 176.707 174.900 0.034 0.000 1.158 392 G CA 1.187 46.314 45.100 0.044 0.000 0.771 392 G HN 0.515 nan 8.290 nan 0.000 0.545 393 S N 0.070 115.794 115.700 0.040 0.000 2.428 393 S HA -0.017 4.453 4.470 -0.000 0.000 0.230 393 S C 2.229 176.874 174.600 0.075 0.000 1.014 393 S CA 1.208 59.435 58.200 0.045 0.000 0.957 393 S CB -0.165 63.053 63.200 0.029 0.000 0.784 393 S HN 0.116 nan 8.310 nan 0.000 0.499 394 V N 2.441 122.396 119.914 0.068 0.000 2.346 394 V HA -0.002 4.118 4.120 -0.000 0.000 0.244 394 V C 3.155 179.327 176.094 0.130 0.000 1.037 394 V CA 1.383 63.752 62.300 0.115 0.000 1.029 394 V CB -1.545 30.315 31.823 0.062 0.000 0.663 394 V HN 0.623 nan 8.190 nan 0.000 0.454 395 A N -0.195 122.654 122.820 0.048 0.000 1.873 395 A HA -0.310 4.010 4.320 -0.000 0.000 0.218 395 A C 2.569 180.162 177.584 0.015 0.000 1.193 395 A CA 2.610 54.653 52.037 0.010 0.000 0.629 395 A CB -1.109 17.881 19.000 -0.017 0.000 0.826 395 A HN 0.470 nan 8.150 nan 0.000 0.447 396 S N -1.517 114.204 115.700 0.035 0.000 2.365 396 S HA -0.221 4.249 4.470 -0.000 0.000 0.225 396 S C 1.758 176.395 174.600 0.062 0.000 1.039 396 S CA 1.963 60.183 58.200 0.034 0.000 1.033 396 S CB -0.576 62.649 63.200 0.042 0.000 0.887 396 S HN 0.661 nan 8.310 nan 0.000 0.447 397 F N 2.053 121.990 119.950 -0.021 0.000 2.069 397 F HA -0.040 4.487 4.527 0.000 0.000 0.298 397 F C 1.858 177.647 175.800 -0.018 0.000 1.113 397 F CA 1.627 59.617 58.000 -0.017 0.000 1.214 397 F CB -0.741 38.251 39.000 -0.014 0.000 0.978 397 F HN 0.202 nan 8.300 nan 0.000 0.474 398 L N -0.055 121.006 121.223 -0.269 0.000 2.129 398 L HA -0.259 4.081 4.340 -0.000 0.000 0.212 398 L C 2.434 179.135 176.870 -0.282 0.000 1.087 398 L CA 1.254 55.881 54.840 -0.354 0.000 0.757 398 L CB -0.694 41.292 42.059 -0.122 0.000 0.896 398 L HN 0.278 nan 8.230 nan 0.000 0.434 399 L N -1.028 120.090 121.223 -0.175 0.000 2.341 399 L HA -0.009 4.331 4.340 -0.000 0.000 0.214 399 L C 1.660 178.454 176.870 -0.127 0.000 1.115 399 L CA -0.080 54.686 54.840 -0.123 0.000 0.820 399 L CB -0.206 41.808 42.059 -0.075 0.000 0.944 399 L HN 0.303 nan 8.230 nan 0.000 0.452 400 S N -0.832 114.774 115.700 -0.158 0.000 2.645 400 S HA 0.166 4.636 4.470 -0.000 0.000 0.266 400 S C 1.218 175.726 174.600 -0.153 0.000 1.258 400 S CA -0.686 57.444 58.200 -0.116 0.000 0.990 400 S CB 0.972 64.137 63.200 -0.057 0.000 0.967 400 S HN 0.078 nan 8.310 nan 0.000 0.556 401 R N 0.670 121.118 120.500 -0.086 0.000 2.316 401 R HA 0.054 4.394 4.340 -0.000 0.000 0.202 401 R C 1.518 177.771 176.300 -0.078 0.000 1.029 401 R CA 0.459 56.514 56.100 -0.075 0.000 1.018 401 R CB -0.635 29.645 30.300 -0.033 0.000 0.888 401 R HN 0.713 nan 8.270 nan 0.000 0.471 402 E N 0.233 120.383 120.200 -0.084 0.000 2.204 402 E HA -0.074 4.276 4.350 -0.000 0.000 0.194 402 E C 1.220 177.766 176.600 -0.090 0.000 0.989 402 E CA 1.177 57.589 56.400 0.020 0.000 0.824 402 E CB 0.054 29.915 29.700 0.269 0.000 0.756 402 E HN 0.249 nan 8.360 nan 0.000 0.477 403 S N 0.697 116.113 115.700 -0.474 0.000 2.614 403 S HA 0.116 4.586 4.470 -0.000 0.000 0.230 403 S C 1.526 176.007 174.600 -0.199 0.000 0.952 403 S CA -0.255 57.673 58.200 -0.453 0.000 0.949 403 S CB 0.119 62.801 63.200 -0.863 0.000 0.786 403 S HN 0.175 nan 8.310 nan 0.000 0.478 404 R N 1.557 121.979 120.500 -0.129 0.000 2.267 404 R HA -0.199 4.141 4.340 -0.000 0.000 0.259 404 R C 1.425 177.698 176.300 -0.045 0.000 1.192 404 R CA 1.783 57.839 56.100 -0.073 0.000 1.013 404 R CB -0.550 29.724 30.300 -0.042 0.000 0.877 404 R HN 0.518 nan 8.270 nan 0.000 0.474 405 A N 0.077 122.880 122.820 -0.029 0.000 2.470 405 A HA 0.335 4.655 4.320 -0.000 0.000 0.251 405 A C 0.403 177.985 177.584 -0.004 0.000 1.245 405 A CA -0.495 51.538 52.037 -0.008 0.000 0.932 405 A CB 0.494 19.500 19.000 0.009 0.000 1.037 405 A HN 0.204 nan 8.150 nan 0.000 0.522 406 I N 0.755 121.313 120.570 -0.020 0.000 2.312 406 I HA 0.368 4.538 4.170 -0.000 0.000 0.290 406 I C -0.036 176.063 176.117 -0.030 0.000 1.008 406 I CA -0.053 61.240 61.300 -0.011 0.000 1.226 406 I CB 1.698 39.694 38.000 -0.006 0.000 1.371 406 I HN 0.045 nan 8.210 nan 0.000 0.468 407 T N 3.519 118.065 114.554 -0.014 0.000 2.916 407 T HA 0.564 4.914 4.350 -0.000 0.000 0.305 407 T C 0.452 175.148 174.700 -0.006 0.000 1.119 407 T CA 0.335 62.424 62.100 -0.017 0.000 1.008 407 T CB 1.559 70.418 68.868 -0.015 0.000 1.129 407 T HN 0.915 nan 8.240 nan 0.000 0.480 408 G N 2.554 111.347 108.800 -0.011 0.000 2.159 408 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.256 408 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.256 408 G C -0.029 174.867 174.900 -0.007 0.000 0.977 408 G CA 0.135 45.232 45.100 -0.006 0.000 0.652 408 G HN 0.723 nan 8.290 nan 0.000 0.531 409 Q N 0.313 120.107 119.800 -0.009 0.000 2.214 409 Q HA 0.564 4.904 4.340 -0.000 0.000 0.251 409 Q C -0.200 175.790 176.000 -0.017 0.000 0.936 409 Q CA -0.094 55.709 55.803 0.000 0.000 0.894 409 Q CB 1.349 30.096 28.738 0.016 0.000 1.252 409 Q HN 0.182 nan 8.270 nan 0.000 0.448 410 T N 2.683 117.231 114.554 -0.010 0.000 2.832 410 T HA 0.361 4.711 4.350 -0.000 0.000 0.313 410 T C 0.294 174.970 174.700 -0.041 0.000 1.035 410 T CA -0.480 61.581 62.100 -0.065 0.000 0.950 410 T CB 0.031 68.856 68.868 -0.071 0.000 0.984 410 T HN 0.241 nan 8.240 nan 0.000 0.486 411 I N 3.624 124.156 120.570 -0.062 0.000 2.371 411 I HA 0.241 4.411 4.170 -0.000 0.000 0.290 411 I C 0.018 176.087 176.117 -0.079 0.000 1.028 411 I CA -0.931 60.371 61.300 0.004 0.000 1.345 411 I CB 0.033 38.047 38.000 0.023 0.000 1.407 411 I HN 0.577 nan 8.210 nan 0.000 0.501 412 Y N 4.894 125.179 120.300 -0.025 0.000 2.336 412 Y HA 0.312 4.862 4.550 -0.000 0.000 0.335 412 Y C 0.431 176.308 175.900 -0.037 0.000 1.046 412 Y CA -0.365 57.709 58.100 -0.044 0.000 1.198 412 Y CB 1.296 39.711 38.460 -0.075 0.000 1.182 412 Y HN 0.232 nan 8.280 nan 0.000 0.502 413 V N 4.245 124.189 119.914 0.050 0.000 2.276 413 V HA 0.220 4.340 4.120 -0.000 0.000 0.268 413 V C -0.626 175.497 176.094 0.049 0.000 1.032 413 V CA -0.545 61.773 62.300 0.031 0.000 0.810 413 V CB 0.637 32.448 31.823 -0.020 0.000 1.060 413 V HN 0.923 nan 8.190 nan 0.000 0.446 414 D N 1.778 122.224 120.400 0.076 0.000 2.755 414 D HA 0.028 4.668 4.640 -0.000 0.000 0.293 414 D C 0.369 176.707 176.300 0.064 0.000 1.642 414 D CA -0.410 53.643 54.000 0.088 0.000 0.825 414 D CB -0.467 40.408 40.800 0.126 0.000 1.303 414 D HN 0.262 nan 8.370 nan 0.000 0.434 415 N N 1.017 119.744 118.700 0.046 0.000 2.714 415 N HA -0.150 4.590 4.740 -0.000 0.000 0.250 415 N C 1.202 176.723 175.510 0.018 0.000 1.117 415 N CA 1.595 54.663 53.050 0.029 0.000 0.719 415 N CB -1.604 36.901 38.487 0.029 0.000 1.081 415 N HN 0.870 nan 8.380 nan 0.000 0.557 416 G N -0.415 108.391 108.800 0.010 0.000 2.153 416 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.252 416 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.252 416 G C 0.833 175.705 174.900 -0.046 0.000 0.994 416 G CA 0.445 45.528 45.100 -0.028 0.000 0.698 416 G HN 0.466 nan 8.290 nan 0.000 0.521 417 L N 0.625 121.836 121.223 -0.019 0.000 2.083 417 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 417 L C 2.782 179.600 176.870 -0.087 0.000 1.083 417 L CA 2.665 57.509 54.840 0.006 0.000 0.752 417 L CB -0.512 41.589 42.059 0.070 0.000 0.899 417 L HN 0.723 nan 8.230 nan 0.000 0.433 418 N N 0.734 119.280 118.700 -0.256 0.000 2.430 418 N HA -0.249 4.491 4.740 -0.000 0.000 0.186 418 N C 1.729 177.025 175.510 -0.357 0.000 1.032 418 N CA 1.571 54.285 53.050 -0.560 0.000 0.893 418 N CB -0.598 37.212 38.487 -1.127 0.000 0.957 418 N HN 0.647 nan 8.380 nan 0.000 0.442 419 I N -3.664 116.779 120.570 -0.213 0.000 3.226 419 I HA 0.140 4.310 4.170 -0.000 0.000 0.277 419 I C 0.138 176.235 176.117 -0.033 0.000 1.243 419 I CA -0.041 61.182 61.300 -0.129 0.000 1.459 419 I CB -0.101 37.839 38.000 -0.100 0.000 1.093 419 I HN -0.003 nan 8.210 nan 0.000 0.453 420 M N 0.738 120.342 119.600 0.006 0.000 2.235 420 M HA 0.148 4.628 4.480 -0.000 0.000 0.351 420 M C 0.323 176.721 176.300 0.164 0.000 1.178 420 M CA -0.110 55.234 55.300 0.073 0.000 1.143 420 M CB 0.847 33.490 32.600 0.072 0.000 1.530 420 M HN 0.183 nan 8.290 nan 0.000 0.461 421 F N 2.823 122.764 119.950 -0.014 0.000 2.399 421 F HA 0.389 4.916 4.527 0.000 0.000 0.282 421 F C -0.006 175.786 175.800 -0.013 0.000 1.027 421 F CA 0.400 58.395 58.000 -0.009 0.000 1.333 421 F CB 0.427 39.419 39.000 -0.012 0.000 1.132 421 F HN 0.364 nan 8.300 nan 0.000 0.590 422 L N 1.785 122.946 121.223 -0.105 0.000 2.322 422 L HA 0.377 4.717 4.340 -0.000 0.000 0.281 422 L C -1.847 174.918 176.870 -0.175 0.000 1.014 422 L CA -1.962 52.722 54.840 -0.260 0.000 0.815 422 L CB 1.364 43.264 42.059 -0.264 0.000 1.247 422 L HN -0.029 nan 8.230 nan 0.000 0.421 423 P HA 0.207 nan 4.420 nan 0.000 0.293 423 P C -1.060 176.134 177.300 -0.177 0.000 1.285 423 P CA -0.150 62.711 63.100 -0.398 0.000 0.775 423 P CB 0.482 31.837 31.700 -0.574 0.000 1.351 424 D N 0.000 120.347 120.400 -0.088 0.000 6.856 424 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 424 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 424 D CB 0.000 40.810 40.800 0.017 0.000 0.688 424 D HN 0.000 nan 8.370 nan 0.000 0.683