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 1ncd_1_N DATA FIRST_RESID 81 DATA SEQUENCE IREFNNLTKG LcTINSWHIY GKDNAVRIGE DSDVLVTREP YVScDPDEcR DATA SEQUENCE FYALSQGTTI RGKHSNGTIH DRSQYRDLIS WPLSSPPTYN SRVEcIGWSS DATA SEQUENCE TScHDGRARM SIcISGPNNN ASAVIWYNRR PVTEINTWAR NILRTQESEc DATA SEQUENCE VcQNGVcPVV FTDGSATGPA ETRIYYFKEG KILKWEPLTG TAKHIEEcSc DATA SEQUENCE YGEQAGVTcT cRDNWQGSNR PVIQIDPVAM THTSQYIcSP VLTDNPRPND DATA SEQUENCE PTVXGKcNDP YPGNNNNGVK GFSYLDGGNT WLGRTISIAS RSGYEMLKVP DATA SEQUENCE NALTDDRSKP TQXGQTIVLN TDWSGYSGSF MWAEGEcYRA cFYVELIRGR DATA SEQUENCE PKEDKVWWTS NSIVSMcSST EFLGQWNWPD GAKIEYFL 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 81 I HA 0.000 nan 4.170 nan 0.000 0.288 81 I C 0.000 176.128 176.117 0.018 0.000 1.063 81 I CA 0.000 61.312 61.300 0.020 0.000 1.566 81 I CB 0.000 38.106 38.000 0.176 0.000 1.214 82 R N 1.351 121.862 120.500 0.018 0.000 2.356 82 R HA 0.339 4.679 4.340 0.000 0.000 0.234 82 R C -0.228 176.050 176.300 -0.037 0.000 0.929 82 R CA 0.310 56.403 56.100 -0.012 0.000 1.084 82 R CB 0.162 30.458 30.300 -0.007 0.000 1.105 82 R HN 0.670 nan 8.270 nan 0.000 0.515 83 E N -0.685 119.513 120.200 -0.003 0.000 2.383 83 E HA 0.178 4.528 4.350 0.000 0.000 0.275 83 E C -1.069 175.566 176.600 0.059 0.000 0.918 83 E CA -0.836 55.553 56.400 -0.017 0.000 0.764 83 E CB 0.989 30.723 29.700 0.056 0.000 1.252 83 E HN -0.140 nan 8.360 nan 0.000 0.449 84 F N 1.515 121.570 119.950 0.174 0.000 2.532 84 F HA 0.076 4.603 4.527 0.000 0.000 0.323 84 F C 1.225 177.154 175.800 0.215 0.000 1.234 84 F CA 0.357 58.481 58.000 0.206 0.000 1.323 84 F CB 0.267 39.364 39.000 0.161 0.000 1.183 84 F HN 0.354 nan 8.300 nan 0.000 0.589 85 N N 0.862 119.849 118.700 0.478 0.000 2.399 85 N HA 0.249 4.989 4.740 0.000 0.000 0.295 85 N C -1.499 174.109 175.510 0.163 0.000 1.048 85 N CA -0.665 52.554 53.050 0.282 0.000 0.886 85 N CB 0.572 39.215 38.487 0.260 0.000 1.185 85 N HN 0.473 nan 8.380 nan 0.000 0.487 86 N N 2.311 121.075 118.700 0.106 0.000 2.362 86 N HA 0.341 5.081 4.740 0.000 0.000 0.298 86 N C -0.741 174.811 175.510 0.070 0.000 1.048 86 N CA -0.415 52.682 53.050 0.080 0.000 0.858 86 N CB 1.761 40.296 38.487 0.080 0.000 1.218 86 N HN 0.439 nan 8.380 nan 0.000 0.488 87 L N 1.575 122.842 121.223 0.073 0.000 2.375 87 L HA 0.214 4.554 4.340 0.000 0.000 0.276 87 L C 1.589 178.564 176.870 0.176 0.000 1.162 87 L CA -0.218 54.709 54.840 0.145 0.000 0.991 87 L CB -0.464 41.642 42.059 0.079 0.000 1.315 87 L HN 0.697 nan 8.230 nan 0.000 0.431 88 T N -1.829 112.814 114.554 0.148 0.000 3.035 88 T HA 0.082 4.432 4.350 0.000 0.000 0.259 88 T C 0.994 175.697 174.700 0.005 0.000 1.078 88 T CA 0.191 62.327 62.100 0.059 0.000 1.132 88 T CB 0.216 69.094 68.868 0.017 0.000 0.900 88 T HN 0.323 nan 8.240 nan 0.000 0.480 89 K N 0.607 120.943 120.400 -0.106 0.000 2.179 89 K HA 0.646 4.966 4.320 0.000 0.000 0.238 89 K C 0.546 177.106 176.600 -0.066 0.000 1.033 89 K CA -0.497 55.612 56.287 -0.297 0.000 0.926 89 K CB 0.610 32.614 32.500 -0.827 0.000 1.151 89 K HN 0.326 nan 8.250 nan 0.000 0.492 90 G N -0.290 108.472 108.800 -0.063 0.000 2.788 90 G HA2 0.508 4.468 3.960 0.000 0.000 0.293 90 G HA3 0.508 4.468 3.960 0.000 0.000 0.293 90 G C -0.775 174.193 174.900 0.114 0.000 1.305 90 G CA -0.985 44.176 45.100 0.102 0.000 1.005 90 G HN 0.353 nan 8.290 nan 0.000 0.496 91 L N -0.698 120.624 121.223 0.165 0.000 2.479 91 L HA 0.218 4.558 4.340 0.000 0.000 0.270 91 L C 0.413 177.286 176.870 0.005 0.000 1.236 91 L CA -0.478 54.425 54.840 0.106 0.000 0.823 91 L CB 0.256 42.371 42.059 0.092 0.000 1.098 91 L HN 0.392 nan 8.230 nan 0.000 0.500 92 c N -0.712 117.853 118.600 -0.059 0.000 2.328 92 c HA 0.379 4.949 4.570 0.000 0.000 0.378 92 c C 0.507 174.525 174.090 -0.120 0.000 1.249 92 c CA -0.825 55.450 56.329 -0.090 0.000 2.204 92 c CB 0.935 43.376 42.510 -0.115 0.000 2.218 92 c HN 0.736 nan 8.230 nan 0.000 0.564 93 T N 3.210 117.695 114.554 -0.116 0.000 2.817 93 T HA 0.224 4.574 4.350 0.000 0.000 0.295 93 T C 0.092 174.646 174.700 -0.243 0.000 0.958 93 T CA -0.009 62.020 62.100 -0.118 0.000 1.157 93 T CB -0.218 68.601 68.868 -0.083 0.000 0.898 93 T HN 0.319 nan 8.240 nan 0.000 0.536 94 I N 3.821 124.231 120.570 -0.267 0.000 2.352 94 I HA 0.233 4.403 4.170 0.000 0.000 0.290 94 I C 0.860 176.695 176.117 -0.470 0.000 1.036 94 I CA -0.146 60.800 61.300 -0.590 0.000 1.336 94 I CB 0.135 37.633 38.000 -0.836 0.000 1.407 94 I HN 0.734 nan 8.210 nan 0.000 0.497 95 N N 2.653 120.968 118.700 -0.642 0.000 2.239 95 N HA 0.069 4.809 4.740 0.000 0.000 0.208 95 N C -0.020 175.064 175.510 -0.711 0.000 1.200 95 N CA -0.032 52.572 53.050 -0.744 0.000 0.895 95 N CB 0.777 38.638 38.487 -1.043 0.000 1.085 95 N HN 0.798 nan 8.380 nan 0.000 0.500 96 S N -1.464 113.823 115.700 -0.690 0.000 2.680 96 S HA 0.485 4.955 4.470 0.000 0.000 0.276 96 S C -2.251 171.899 174.600 -0.750 0.000 1.189 96 S CA -1.055 56.887 58.200 -0.430 0.000 0.909 96 S CB 1.181 64.318 63.200 -0.106 0.000 1.227 96 S HN 0.151 nan 8.310 nan 0.000 0.501 97 W N 0.734 121.971 121.300 -0.104 0.000 2.936 97 W HA 0.698 5.358 4.660 0.000 0.000 0.338 97 W C -0.498 176.033 176.519 0.020 0.000 1.121 97 W CA -0.263 57.025 57.345 -0.095 0.000 1.209 97 W CB 1.461 30.907 29.460 -0.023 0.000 1.420 97 W HN 1.052 nan 8.180 nan 0.000 0.516 98 H N -0.383 118.776 119.070 0.148 0.000 2.622 98 H HA 0.731 5.287 4.556 0.000 0.000 0.363 98 H C -0.525 174.826 175.328 0.039 0.000 1.151 98 H CA -1.299 54.811 56.048 0.102 0.000 1.184 98 H CB 0.903 30.699 29.762 0.055 0.000 1.643 98 H HN 0.232 nan 8.280 nan 0.000 0.531 99 I N 1.943 122.514 120.570 0.003 0.000 2.556 99 I HA 0.030 4.200 4.170 0.000 0.000 0.284 99 I C 0.376 176.487 176.117 -0.010 0.000 1.114 99 I CA -0.132 61.029 61.300 -0.231 0.000 1.418 99 I CB -0.394 37.266 38.000 -0.567 0.000 1.394 99 I HN 0.707 nan 8.210 nan 0.000 0.552 100 Y N 4.620 124.808 120.300 -0.187 0.000 2.382 100 Y HA 0.585 5.136 4.550 0.000 0.000 0.292 100 Y C 1.128 177.031 175.900 0.004 0.000 1.151 100 Y CA 0.710 58.783 58.100 -0.044 0.000 1.198 100 Y CB 0.351 38.781 38.460 -0.049 0.000 1.195 100 Y HN 0.657 nan 8.280 nan 0.000 0.530 101 G N 0.361 109.167 108.800 0.009 0.000 2.706 101 G HA2 0.488 4.448 3.960 0.000 0.000 0.297 101 G HA3 0.488 4.448 3.960 0.000 0.000 0.297 101 G C -1.939 173.033 174.900 0.120 0.000 1.403 101 G CA -0.869 44.271 45.100 0.067 0.000 0.954 101 G HN -0.017 nan 8.290 nan 0.000 0.500 102 K N 0.908 121.397 120.400 0.149 0.000 2.656 102 K HA 0.214 4.534 4.320 0.000 0.000 0.253 102 K C -0.126 176.612 176.600 0.230 0.000 1.002 102 K CA -0.620 55.759 56.287 0.153 0.000 0.880 102 K CB 1.568 34.117 32.500 0.081 0.000 1.232 102 K HN 0.570 nan 8.250 nan 0.000 0.456 103 D N 3.201 123.805 120.400 0.341 0.000 2.289 103 D HA -0.113 4.527 4.640 0.000 0.000 0.207 103 D C -0.091 176.326 176.300 0.196 0.000 0.966 103 D CA 0.459 54.660 54.000 0.336 0.000 0.868 103 D CB 0.016 41.154 40.800 0.563 0.000 0.943 103 D HN 0.643 nan 8.370 nan 0.000 0.514 104 N N 0.212 119.011 118.700 0.165 0.000 2.696 104 N HA -0.236 4.504 4.740 0.000 0.000 0.249 104 N C 1.057 176.629 175.510 0.104 0.000 1.090 104 N CA 0.741 53.868 53.050 0.130 0.000 0.716 104 N CB -1.198 37.359 38.487 0.118 0.000 1.020 104 N HN 0.483 nan 8.380 nan 0.000 0.548 105 A N -0.032 122.844 122.820 0.094 0.000 1.865 105 A HA -0.123 4.197 4.320 0.000 0.000 0.217 105 A C 2.242 179.838 177.584 0.019 0.000 1.191 105 A CA 1.995 54.052 52.037 0.032 0.000 0.623 105 A CB -0.459 18.544 19.000 0.005 0.000 0.826 105 A HN 0.202 nan 8.150 nan 0.000 0.444 106 V N -0.358 119.584 119.914 0.047 0.000 2.343 106 V HA -0.250 3.870 4.120 0.000 0.000 0.247 106 V C 2.652 178.868 176.094 0.205 0.000 1.051 106 V CA 2.268 64.612 62.300 0.075 0.000 1.036 106 V CB -0.760 31.125 31.823 0.103 0.000 0.654 106 V HN 0.540 nan 8.190 nan 0.000 0.451 107 R N -0.460 120.153 120.500 0.189 0.000 2.083 107 R HA -0.160 4.180 4.340 0.000 0.000 0.237 107 R C 2.213 178.600 176.300 0.144 0.000 1.137 107 R CA 2.022 58.241 56.100 0.197 0.000 0.951 107 R CB -0.379 30.010 30.300 0.149 0.000 0.851 107 R HN 0.463 nan 8.270 nan 0.000 0.434 108 I N -0.670 119.955 120.570 0.093 0.000 2.252 108 I HA -0.145 4.025 4.170 0.000 0.000 0.245 108 I C 2.449 178.586 176.117 0.032 0.000 1.102 108 I CA 1.263 62.592 61.300 0.049 0.000 1.385 108 I CB -0.641 37.376 38.000 0.028 0.000 1.064 108 I HN 0.347 nan 8.210 nan 0.000 0.414 109 G N 0.396 109.217 108.800 0.035 0.000 2.532 109 G HA2 -0.305 3.655 3.960 0.000 0.000 0.222 109 G HA3 -0.305 3.655 3.960 0.000 0.000 0.222 109 G C 1.546 176.495 174.900 0.082 0.000 1.102 109 G CA 0.608 45.715 45.100 0.010 0.000 0.742 109 G HN 0.350 nan 8.290 nan 0.000 0.577 110 E N 0.388 120.667 120.200 0.133 0.000 2.333 110 E HA -0.122 4.228 4.350 0.000 0.000 0.198 110 E C 0.948 177.497 176.600 -0.084 0.000 1.007 110 E CA 1.175 57.538 56.400 -0.062 0.000 0.845 110 E CB 0.028 29.523 29.700 -0.342 0.000 0.766 110 E HN 0.499 nan 8.360 nan 0.000 0.507 111 D N -1.281 119.094 120.400 -0.041 0.000 2.530 111 D HA 0.134 4.774 4.640 0.000 0.000 0.253 111 D C -0.701 175.583 176.300 -0.027 0.000 1.338 111 D CA -0.080 53.894 54.000 -0.044 0.000 0.806 111 D CB 0.720 41.487 40.800 -0.055 0.000 1.160 111 D HN -0.136 nan 8.370 nan 0.000 0.514 112 S N -0.821 114.860 115.700 -0.031 0.000 2.806 112 S HA 0.379 4.849 4.470 0.000 0.000 0.315 112 S C -0.928 173.628 174.600 -0.075 0.000 1.127 112 S CA -0.812 57.367 58.200 -0.034 0.000 0.918 112 S CB 1.287 64.465 63.200 -0.036 0.000 1.240 112 S HN -0.003 nan 8.310 nan 0.000 0.552 113 D N 2.247 122.574 120.400 -0.121 0.000 2.767 113 D HA 0.287 4.927 4.640 0.000 0.000 0.241 113 D C -0.639 175.481 176.300 -0.299 0.000 1.187 113 D CA 0.051 53.917 54.000 -0.223 0.000 0.999 113 D CB 0.192 40.800 40.800 -0.319 0.000 1.042 113 D HN 0.052 nan 8.370 nan 0.000 0.510 114 V N 1.619 121.393 119.914 -0.232 0.000 2.583 114 V HA 0.201 4.321 4.120 0.000 0.000 0.287 114 V C 0.818 176.746 176.094 -0.276 0.000 1.051 114 V CA -0.560 61.582 62.300 -0.263 0.000 1.010 114 V CB 1.490 33.191 31.823 -0.204 0.000 0.988 114 V HN 0.218 nan 8.190 nan 0.000 0.478 115 L N 4.242 125.275 121.223 -0.318 0.000 2.379 115 L HA 0.463 4.803 4.340 0.000 0.000 0.269 115 L C -0.179 176.542 176.870 -0.250 0.000 1.084 115 L CA -0.690 53.985 54.840 -0.274 0.000 0.802 115 L CB 1.666 43.552 42.059 -0.288 0.000 1.175 115 L HN 0.354 nan 8.230 nan 0.000 0.448 116 V N 1.385 121.180 119.914 -0.197 0.000 2.530 116 V HA 0.370 4.491 4.120 0.000 0.000 0.282 116 V C 0.511 176.537 176.094 -0.113 0.000 1.048 116 V CA -0.111 62.088 62.300 -0.168 0.000 0.997 116 V CB 0.967 32.720 31.823 -0.118 0.000 0.987 116 V HN 1.006 nan 8.190 nan 0.000 0.477 117 T N 2.970 117.470 114.554 -0.090 0.000 2.696 117 T HA 0.872 5.222 4.350 0.000 0.000 0.291 117 T C -0.706 173.984 174.700 -0.016 0.000 1.095 117 T CA -0.986 61.087 62.100 -0.046 0.000 1.026 117 T CB 2.641 71.476 68.868 -0.055 0.000 1.390 117 T HN 0.540 nan 8.240 nan 0.000 0.513 118 R N -0.197 120.304 120.500 0.001 0.000 3.062 118 R HA 0.327 4.667 4.340 0.000 0.000 0.279 118 R C -1.712 174.587 176.300 -0.001 0.000 1.003 118 R CA -0.437 55.651 56.100 -0.020 0.000 0.872 118 R CB 0.868 31.138 30.300 -0.049 0.000 1.280 118 R HN 1.010 nan 8.270 nan 0.000 0.516 119 E N 0.233 120.406 120.200 -0.045 0.000 2.937 119 E HA -0.152 4.198 4.350 0.000 0.000 0.152 119 E C -2.498 174.189 176.600 0.146 0.000 1.769 119 E CA 0.740 57.168 56.400 0.047 0.000 0.688 119 E CB -0.813 28.943 29.700 0.093 0.000 1.091 119 E HN 0.342 nan 8.360 nan 0.000 0.362 120 P HA 0.605 nan 4.420 nan 0.000 0.301 120 P C -0.791 176.421 177.300 -0.147 0.000 1.309 120 P CA -0.413 62.664 63.100 -0.037 0.000 0.782 120 P CB 0.958 32.619 31.700 -0.065 0.000 1.282 121 Y N -4.620 115.309 120.300 -0.618 0.000 2.891 121 Y HA 0.609 5.159 4.550 0.000 0.000 0.361 121 Y C -2.101 173.376 175.900 -0.704 0.000 1.255 121 Y CA -1.242 56.191 58.100 -1.112 0.000 1.103 121 Y CB -0.143 38.050 38.460 -0.445 0.000 1.454 121 Y HN 0.149 nan 8.280 nan 0.000 0.449 122 V N 1.125 120.809 119.914 -0.384 0.000 2.876 122 V HA 0.841 4.961 4.120 0.000 0.000 0.312 122 V C -0.823 175.107 176.094 -0.273 0.000 1.085 122 V CA -0.270 61.787 62.300 -0.405 0.000 0.945 122 V CB 1.752 33.027 31.823 -0.914 0.000 1.017 122 V HN 0.931 nan 8.190 nan 0.000 0.428 123 S N 1.733 117.338 115.700 -0.158 0.000 2.537 123 S HA 0.623 5.093 4.470 0.000 0.000 0.270 123 S C -1.316 173.312 174.600 0.048 0.000 1.142 123 S CA -0.355 57.802 58.200 -0.073 0.000 0.870 123 S CB 1.553 64.605 63.200 -0.246 0.000 1.112 123 S HN 0.819 nan 8.310 nan 0.000 0.466 124 c N 3.181 121.860 118.600 0.132 0.000 2.351 124 c HA 0.652 5.222 4.570 0.000 0.000 0.326 124 c C -0.194 173.908 174.090 0.021 0.000 1.272 124 c CA -0.772 55.643 56.329 0.144 0.000 1.650 124 c CB 0.632 43.308 42.510 0.277 0.000 2.257 124 c HN 0.873 nan 8.230 nan 0.000 0.505 125 D N 3.961 124.262 120.400 -0.164 0.000 2.348 125 D HA 0.257 4.897 4.640 0.000 0.000 0.249 125 D C -1.256 174.507 176.300 -0.896 0.000 1.110 125 D CA -1.618 52.046 54.000 -0.560 0.000 0.967 125 D CB 0.731 41.349 40.800 -0.303 0.000 1.139 125 D HN 0.300 nan 8.370 nan 0.000 0.466 126 P HA -0.142 nan 4.420 nan 0.000 0.226 126 P C 0.245 177.286 177.300 -0.433 0.000 1.146 126 P CA 1.205 63.569 63.100 -1.227 0.000 0.773 126 P CB 0.451 31.340 31.700 -1.352 0.000 0.772 127 D N -0.736 119.454 120.400 -0.349 0.000 2.479 127 D HA 0.020 4.660 4.640 0.000 0.000 0.221 127 D C 0.201 176.436 176.300 -0.108 0.000 1.104 127 D CA -0.040 53.856 54.000 -0.173 0.000 0.849 127 D CB 0.655 41.353 40.800 -0.170 0.000 1.072 127 D HN 0.252 nan 8.370 nan 0.000 0.502 128 E N -1.649 118.486 120.200 -0.108 0.000 2.396 128 E HA 0.402 4.752 4.350 0.000 0.000 0.280 128 E C -1.627 174.951 176.600 -0.037 0.000 1.065 128 E CA -1.051 55.312 56.400 -0.061 0.000 0.831 128 E CB 0.734 30.387 29.700 -0.078 0.000 1.272 128 E HN -0.024 nan 8.360 nan 0.000 0.443 129 c N 1.203 119.794 118.600 -0.016 0.000 2.382 129 c HA 0.732 5.302 4.570 0.000 0.000 0.327 129 c C -0.171 173.853 174.090 -0.111 0.000 1.250 129 c CA -0.441 55.887 56.329 -0.002 0.000 1.707 129 c CB 0.476 43.048 42.510 0.104 0.000 2.272 129 c HN 0.616 nan 8.230 nan 0.000 0.506 130 R N 0.997 121.430 120.500 -0.111 0.000 2.912 130 R HA 0.668 5.008 4.340 0.000 0.000 0.262 130 R C -1.448 174.683 176.300 -0.282 0.000 1.057 130 R CA -0.665 55.245 56.100 -0.318 0.000 0.981 130 R CB 1.300 31.383 30.300 -0.361 0.000 1.201 130 R HN 0.437 nan 8.270 nan 0.000 0.484 131 F N 1.190 120.599 119.950 -0.902 0.000 2.404 131 F HA 0.403 4.930 4.527 0.000 0.000 0.339 131 F C -0.244 174.761 175.800 -1.325 0.000 1.105 131 F CA -1.031 56.341 58.000 -1.046 0.000 1.087 131 F CB 0.669 38.900 39.000 -1.282 0.000 1.143 131 F HN 0.275 nan 8.300 nan 0.000 0.491 132 Y N 0.839 120.634 120.300 -0.840 0.000 2.468 132 Y HA 0.757 5.307 4.550 0.000 0.000 0.342 132 Y C 0.031 175.565 175.900 -0.609 0.000 1.021 132 Y CA -1.308 56.330 58.100 -0.770 0.000 1.079 132 Y CB 1.927 39.710 38.460 -1.128 0.000 1.226 132 Y HN 0.684 nan 8.280 nan 0.000 0.460 133 A N 1.430 124.209 122.820 -0.069 0.000 2.601 133 A HA 0.659 4.979 4.320 0.000 0.000 0.291 133 A C -2.447 175.182 177.584 0.074 0.000 1.075 133 A CA -0.666 51.394 52.037 0.038 0.000 0.671 133 A CB 1.195 20.337 19.000 0.236 0.000 1.277 133 A HN 0.476 nan 8.150 nan 0.000 0.417 134 L N 1.751 123.022 121.223 0.080 0.000 2.259 134 L HA 0.504 4.844 4.340 0.000 0.000 0.288 134 L C 0.901 177.801 176.870 0.050 0.000 1.051 134 L CA 0.207 55.096 54.840 0.081 0.000 0.824 134 L CB 0.574 42.700 42.059 0.113 0.000 1.206 134 L HN 0.773 nan 8.230 nan 0.000 0.429 135 S N 2.599 118.315 115.700 0.026 0.000 2.585 135 S HA 0.168 4.638 4.470 0.000 0.000 0.273 135 S C 0.802 175.418 174.600 0.026 0.000 1.339 135 S CA -0.215 57.980 58.200 -0.007 0.000 1.028 135 S CB 0.623 63.800 63.200 -0.038 0.000 0.906 135 S HN 0.648 nan 8.310 nan 0.000 0.528 136 Q N 1.924 121.735 119.800 0.019 0.000 2.247 136 Q HA 0.195 4.535 4.340 0.000 0.000 0.211 136 Q C 0.924 176.968 176.000 0.074 0.000 0.861 136 Q CA 0.514 56.357 55.803 0.066 0.000 0.949 136 Q CB 0.678 29.455 28.738 0.065 0.000 1.115 136 Q HN 1.146 nan 8.270 nan 0.000 0.507 137 G N 2.070 110.886 108.800 0.025 0.000 2.324 137 G HA2 -0.233 3.727 3.960 0.000 0.000 0.292 137 G HA3 -0.233 3.727 3.960 0.000 0.000 0.292 137 G C -0.085 174.795 174.900 -0.034 0.000 1.079 137 G CA 0.993 46.098 45.100 0.009 0.000 1.026 137 G HN 0.298 nan 8.290 nan 0.000 0.506 138 T N -1.083 113.441 114.554 -0.050 0.000 2.827 138 T HA 0.667 5.018 4.350 0.000 0.000 0.328 138 T C 0.301 174.947 174.700 -0.089 0.000 1.598 138 T CA 0.705 62.778 62.100 -0.045 0.000 1.043 138 T CB 0.969 69.847 68.868 0.017 0.000 1.447 138 T HN 1.368 nan 8.240 nan 0.000 0.491 139 T N 1.691 116.190 114.554 -0.093 0.000 2.882 139 T HA 0.472 4.822 4.350 0.000 0.000 0.287 139 T C 2.082 176.678 174.700 -0.172 0.000 1.014 139 T CA -0.599 61.415 62.100 -0.143 0.000 1.049 139 T CB 0.362 69.158 68.868 -0.120 0.000 1.001 139 T HN 0.572 nan 8.240 nan 0.000 0.525 140 I N -0.452 119.955 120.570 -0.271 0.000 2.179 140 I HA -0.107 4.063 4.170 0.000 0.000 0.242 140 I C 2.792 178.731 176.117 -0.297 0.000 1.088 140 I CA 0.955 61.966 61.300 -0.482 0.000 1.357 140 I CB -0.557 36.975 38.000 -0.780 0.000 1.051 140 I HN 0.436 nan 8.210 nan 0.000 0.409 141 R N 1.710 122.147 120.500 -0.105 0.000 2.115 141 R HA 0.072 4.412 4.340 0.000 0.000 0.230 141 R C 1.303 177.616 176.300 0.022 0.000 1.111 141 R CA 0.535 56.650 56.100 0.025 0.000 0.976 141 R CB -1.222 29.098 30.300 0.032 0.000 0.870 141 R HN 0.462 nan 8.270 nan 0.000 0.445 142 G N 0.570 109.363 108.800 -0.011 0.000 2.474 142 G HA2 -0.115 3.845 3.960 0.000 0.000 0.233 142 G HA3 -0.115 3.845 3.960 0.000 0.000 0.233 142 G C 0.124 175.029 174.900 0.008 0.000 1.278 142 G CA -0.273 44.833 45.100 0.010 0.000 0.861 142 G HN 0.269 nan 8.290 nan 0.000 0.567 143 K N 0.408 120.777 120.400 -0.053 0.000 2.362 143 K HA -0.072 4.248 4.320 0.000 0.000 0.200 143 K C 1.420 177.903 176.600 -0.194 0.000 1.046 143 K CA 0.720 56.931 56.287 -0.127 0.000 0.952 143 K CB 0.030 32.404 32.500 -0.209 0.000 0.753 143 K HN 0.595 nan 8.250 nan 0.000 0.466 144 H N 0.083 119.141 119.070 -0.020 0.000 2.556 144 H HA 0.023 4.580 4.556 0.000 0.000 0.268 144 H C 2.050 177.381 175.328 0.006 0.000 0.996 144 H CA 0.888 56.917 56.048 -0.032 0.000 1.157 144 H CB 0.232 29.947 29.762 -0.078 0.000 1.355 144 H HN 0.242 nan 8.280 nan 0.000 0.597 145 S N 0.738 116.500 115.700 0.103 0.000 2.447 145 S HA -0.148 4.322 4.470 0.000 0.000 0.233 145 S C 1.111 175.835 174.600 0.207 0.000 1.006 145 S CA 0.242 58.517 58.200 0.125 0.000 0.957 145 S CB -0.429 62.823 63.200 0.086 0.000 0.773 145 S HN 0.298 nan 8.310 nan 0.000 0.507 146 N N 1.655 120.463 118.700 0.180 0.000 2.405 146 N HA 0.419 5.159 4.740 0.000 0.000 0.260 146 N C 0.570 176.180 175.510 0.167 0.000 1.152 146 N CA 0.872 54.046 53.050 0.208 0.000 0.948 146 N CB 0.192 38.731 38.487 0.085 0.000 1.111 146 N HN 0.486 nan 8.380 nan 0.000 0.485 147 G N 2.185 111.106 108.800 0.201 0.000 2.155 147 G HA2 -0.219 3.741 3.960 0.000 0.000 0.135 147 G HA3 -0.219 3.741 3.960 0.000 0.000 0.135 147 G C 0.429 175.394 174.900 0.108 0.000 1.023 147 G CA 0.111 45.304 45.100 0.154 0.000 0.688 147 G HN 0.746 nan 8.290 nan 0.000 0.499 148 T N -1.185 113.431 114.554 0.104 0.000 3.317 148 T HA 0.366 4.716 4.350 0.000 0.000 0.250 148 T C 2.007 176.704 174.700 -0.004 0.000 1.106 148 T CA 0.489 62.639 62.100 0.084 0.000 0.986 148 T CB 0.273 69.210 68.868 0.115 0.000 1.010 148 T HN 0.419 nan 8.240 nan 0.000 0.560 149 I N 0.561 121.050 120.570 -0.134 0.000 2.546 149 I HA -0.032 4.138 4.170 0.000 0.000 0.255 149 I C 0.382 176.371 176.117 -0.213 0.000 1.163 149 I CA 0.493 61.667 61.300 -0.211 0.000 1.457 149 I CB -0.031 37.794 38.000 -0.292 0.000 1.092 149 I HN 0.366 nan 8.210 nan 0.000 0.434 150 H N 1.411 120.488 119.070 0.012 0.000 2.975 150 H HA -0.022 4.535 4.556 0.000 0.000 0.303 150 H C 0.807 176.126 175.328 -0.016 0.000 1.023 150 H CA -0.305 55.737 56.048 -0.010 0.000 1.473 150 H CB 0.498 30.260 29.762 0.001 0.000 1.498 150 H HN 0.152 nan 8.280 nan 0.000 0.549 151 D N 2.867 123.303 120.400 0.059 0.000 2.117 151 D HA -0.107 4.533 4.640 0.000 0.000 0.197 151 D C 0.766 177.054 176.300 -0.021 0.000 0.987 151 D CA 1.326 55.327 54.000 0.002 0.000 0.829 151 D CB 0.317 41.092 40.800 -0.042 0.000 0.961 151 D HN 0.628 nan 8.370 nan 0.000 0.460 152 R N 0.013 120.431 120.500 -0.136 0.000 2.575 152 R HA 0.543 4.884 4.340 0.000 0.000 0.293 152 R C -0.946 175.256 176.300 -0.163 0.000 0.983 152 R CA -0.636 55.289 56.100 -0.293 0.000 0.887 152 R CB 1.999 31.647 30.300 -1.087 0.000 1.184 152 R HN -0.023 nan 8.270 nan 0.000 0.445 153 S N 1.182 116.881 115.700 -0.001 0.000 2.587 153 S HA 0.076 4.546 4.470 0.000 0.000 0.269 153 S C -0.197 174.380 174.600 -0.038 0.000 1.154 153 S CA -0.992 57.200 58.200 -0.013 0.000 0.824 153 S CB 1.685 64.937 63.200 0.086 0.000 1.118 153 S HN 0.711 nan 8.310 nan 0.000 0.462 154 Q N 0.309 119.900 119.800 -0.348 0.000 2.253 154 Q HA 0.156 4.496 4.340 0.000 0.000 0.210 154 Q C -0.613 174.994 176.000 -0.655 0.000 0.907 154 Q CA 0.240 55.788 55.803 -0.424 0.000 0.948 154 Q CB -0.900 27.600 28.738 -0.398 0.000 1.033 154 Q HN 0.833 nan 8.270 nan 0.000 0.471 155 Y N 0.090 120.429 120.300 0.064 0.000 2.481 155 Y HA 0.334 4.884 4.550 0.000 0.000 0.247 155 Y C 0.501 176.420 175.900 0.031 0.000 1.151 155 Y CA -0.807 57.310 58.100 0.027 0.000 1.238 155 Y CB 0.542 39.006 38.460 0.006 0.000 1.179 155 Y HN -0.024 nan 8.280 nan 0.000 0.524 156 R N 2.337 122.903 120.500 0.110 0.000 2.543 156 R HA 0.197 4.537 4.340 0.000 0.000 0.277 156 R C -0.804 175.526 176.300 0.051 0.000 1.074 156 R CA 0.328 56.490 56.100 0.104 0.000 1.076 156 R CB 0.195 30.597 30.300 0.170 0.000 0.993 156 R HN 0.276 nan 8.270 nan 0.000 0.459 157 D N 2.112 122.530 120.400 0.029 0.000 2.977 157 D HA 0.073 4.713 4.640 0.000 0.000 0.220 157 D C -0.730 175.561 176.300 -0.014 0.000 1.267 157 D CA -0.741 53.250 54.000 -0.014 0.000 0.884 157 D CB 2.298 43.084 40.800 -0.025 0.000 1.667 157 D HN 0.132 nan 8.370 nan 0.000 0.536 158 L N 3.328 124.529 121.223 -0.035 0.000 2.315 158 L HA 0.396 4.736 4.340 0.000 0.000 0.283 158 L C -0.402 176.453 176.870 -0.026 0.000 1.089 158 L CA 0.034 54.873 54.840 -0.002 0.000 0.833 158 L CB -0.018 42.049 42.059 0.013 0.000 1.170 158 L HN 0.376 nan 8.230 nan 0.000 0.442 159 I N 1.959 122.531 120.570 0.004 0.000 2.910 159 I HA 0.899 5.069 4.170 0.000 0.000 0.310 159 I C -0.401 175.683 176.117 -0.056 0.000 1.043 159 I CA -0.626 60.670 61.300 -0.007 0.000 1.053 159 I CB 2.131 40.152 38.000 0.034 0.000 1.242 159 I HN 0.681 nan 8.210 nan 0.000 0.452 160 S N 1.387 117.003 115.700 -0.139 0.000 2.595 160 S HA 0.868 5.338 4.470 0.000 0.000 0.281 160 S C -1.381 173.204 174.600 -0.026 0.000 1.117 160 S CA -0.641 57.276 58.200 -0.472 0.000 0.873 160 S CB 1.628 64.181 63.200 -1.079 0.000 1.108 160 S HN 1.053 nan 8.310 nan 0.000 0.477 161 W N -1.220 119.879 121.300 -0.336 0.000 2.989 161 W HA 0.705 5.365 4.660 0.000 0.000 0.344 161 W C -3.366 172.997 176.519 -0.260 0.000 1.233 161 W CA -1.996 55.206 57.345 -0.238 0.000 1.187 161 W CB -0.232 29.120 29.460 -0.180 0.000 1.443 161 W HN 0.539 nan 8.180 nan 0.000 0.573 162 P HA 0.022 nan 4.420 nan 0.000 0.267 162 P C -0.340 176.635 177.300 -0.542 0.000 1.200 162 P CA 0.097 63.027 63.100 -0.284 0.000 0.772 162 P CB 0.910 32.529 31.700 -0.134 0.000 0.855 163 L N 2.661 123.495 121.223 -0.648 0.000 2.513 163 L HA -0.018 4.322 4.340 0.000 0.000 0.272 163 L C 0.576 177.012 176.870 -0.723 0.000 1.187 163 L CA 1.089 55.325 54.840 -1.007 0.000 0.895 163 L CB -0.527 41.167 42.059 -0.608 0.000 1.147 163 L HN 0.549 nan 8.230 nan 0.000 0.483 164 S N 1.578 116.695 115.700 -0.972 0.000 3.490 164 S HA -0.197 4.273 4.470 0.000 0.000 0.301 164 S C 0.531 175.098 174.600 -0.055 0.000 1.233 164 S CA 1.091 59.106 58.200 -0.307 0.000 0.914 164 S CB -1.876 61.215 63.200 -0.182 0.000 1.047 164 S HN 0.818 nan 8.310 nan 0.000 0.602 165 S N 2.181 117.876 115.700 -0.008 0.000 2.713 165 S HA 0.622 5.092 4.470 0.000 0.000 0.283 165 S C -2.105 172.647 174.600 0.254 0.000 1.161 165 S CA -1.172 57.105 58.200 0.128 0.000 0.999 165 S CB 1.113 64.390 63.200 0.128 0.000 1.039 165 S HN 0.249 nan 8.310 nan 0.000 0.548 166 P HA 0.223 nan 4.420 nan 0.000 0.274 166 P C -2.829 174.067 177.300 -0.672 0.000 1.231 166 P CA -1.884 61.135 63.100 -0.136 0.000 0.790 166 P CB -0.374 31.255 31.700 -0.117 0.000 0.951 167 P HA 0.051 nan 4.420 nan 0.000 0.266 167 P C 0.186 177.049 177.300 -0.729 0.000 1.419 167 P CA 0.517 62.705 63.100 -1.521 0.000 1.112 167 P CB -0.095 30.678 31.700 -1.544 0.000 1.438 168 T N 2.621 116.849 114.554 -0.543 0.000 3.405 168 T HA 0.091 4.441 4.350 0.000 0.000 0.282 168 T C 0.267 174.723 174.700 -0.407 0.000 1.198 168 T CA -0.045 61.817 62.100 -0.396 0.000 0.959 168 T CB -0.481 68.227 68.868 -0.267 0.000 2.368 168 T HN 0.198 nan 8.240 nan 0.000 0.519 169 Y N 1.904 122.153 120.300 -0.086 0.000 4.518 169 Y HA -0.294 4.256 4.550 0.000 0.000 0.199 169 Y C 1.213 177.077 175.900 -0.060 0.000 1.013 169 Y CA 1.396 59.457 58.100 -0.065 0.000 1.601 169 Y CB -2.386 36.040 38.460 -0.057 0.000 1.539 169 Y HN 0.703 nan 8.280 nan 0.000 0.586 170 N N -3.868 114.832 118.700 0.000 0.000 1.938 170 N HA 0.140 4.880 4.740 0.000 0.000 0.225 170 N C -0.310 175.198 175.510 -0.004 0.000 1.400 170 N CA 0.086 53.140 53.050 0.006 0.000 0.772 170 N CB 0.213 38.711 38.487 0.017 0.000 1.124 170 N HN 0.011 nan 8.380 nan 0.000 0.513 171 S N 1.121 116.789 115.700 -0.053 0.000 2.580 171 S HA 0.225 4.695 4.470 0.000 0.000 0.274 171 S C -0.255 174.332 174.600 -0.022 0.000 1.329 171 S CA -0.433 57.761 58.200 -0.011 0.000 1.036 171 S CB 1.362 64.506 63.200 -0.093 0.000 0.919 171 S HN 0.249 nan 8.310 nan 0.000 0.515 172 R N 2.322 122.806 120.500 -0.025 0.000 2.310 172 R HA 0.398 4.738 4.340 0.000 0.000 0.324 172 R C -1.369 174.878 176.300 -0.089 0.000 0.955 172 R CA -0.419 55.642 56.100 -0.065 0.000 0.830 172 R CB 0.711 30.957 30.300 -0.089 0.000 1.154 172 R HN 0.435 nan 8.270 nan 0.000 0.458 173 V N 5.147 125.005 119.914 -0.093 0.000 2.488 173 V HA 0.042 4.162 4.120 0.000 0.000 0.277 173 V C 1.042 177.022 176.094 -0.189 0.000 1.046 173 V CA 0.048 62.275 62.300 -0.122 0.000 0.986 173 V CB 1.436 33.196 31.823 -0.106 0.000 0.989 173 V HN 0.814 nan 8.190 nan 0.000 0.475 174 E N 2.695 122.764 120.200 -0.219 0.000 2.250 174 E HA 0.106 4.456 4.350 0.000 0.000 0.192 174 E C 0.406 176.623 176.600 -0.639 0.000 0.986 174 E CA 0.865 57.080 56.400 -0.308 0.000 0.849 174 E CB 0.489 30.099 29.700 -0.151 0.000 0.797 174 E HN 0.949 nan 8.360 nan 0.000 0.482 175 c N -1.362 116.880 118.600 -0.597 0.000 2.959 175 c HA 0.445 5.015 4.570 0.000 0.000 0.327 175 c C -1.290 172.616 174.090 -0.306 0.000 1.315 175 c CA -1.358 54.513 56.329 -0.764 0.000 1.216 175 c CB 0.478 42.441 42.510 -0.912 0.000 1.343 175 c HN -0.001 nan 8.230 nan 0.000 0.454 176 I N 2.197 122.675 120.570 -0.154 0.000 2.404 176 I HA 0.846 5.016 4.170 0.000 0.000 0.293 176 I C 0.744 176.796 176.117 -0.108 0.000 0.992 176 I CA 0.993 62.242 61.300 -0.085 0.000 1.149 176 I CB 0.688 38.669 38.000 -0.031 0.000 1.315 176 I HN 1.578 nan 8.210 nan 0.000 0.446 177 G N 6.061 114.785 108.800 -0.126 0.000 2.341 177 G HA2 0.116 4.076 3.960 0.000 0.000 0.293 177 G HA3 0.116 4.076 3.960 0.000 0.000 0.293 177 G C -1.046 173.779 174.900 -0.126 0.000 1.298 177 G CA -0.553 44.380 45.100 -0.278 0.000 0.868 177 G HN 0.644 nan 8.290 nan 0.000 0.540 178 W N -0.127 121.179 121.300 0.010 0.000 2.684 178 W HA 0.651 5.311 4.660 0.000 0.000 0.381 178 W C -0.070 176.472 176.519 0.038 0.000 0.975 178 W CA 0.065 57.422 57.345 0.020 0.000 1.789 178 W CB 0.354 29.819 29.460 0.009 0.000 1.161 178 W HN 0.720 nan 8.180 nan 0.000 0.564 179 S N 1.617 117.412 115.700 0.157 0.000 2.541 179 S HA 0.670 5.140 4.470 0.000 0.000 0.271 179 S C -0.700 173.925 174.600 0.042 0.000 1.133 179 S CA -0.070 58.227 58.200 0.162 0.000 0.876 179 S CB 1.849 65.151 63.200 0.169 0.000 1.105 179 S HN 0.270 nan 8.310 nan 0.000 0.470 180 S N 1.543 117.276 115.700 0.055 0.000 2.597 180 S HA 0.727 5.197 4.470 0.000 0.000 0.274 180 S C -1.069 173.505 174.600 -0.044 0.000 1.132 180 S CA -0.607 57.606 58.200 0.022 0.000 0.835 180 S CB 1.479 64.741 63.200 0.103 0.000 1.092 180 S HN 0.746 nan 8.310 nan 0.000 0.457 181 T N 0.460 114.952 114.554 -0.102 0.000 2.864 181 T HA 0.850 5.200 4.350 0.000 0.000 0.299 181 T C -1.491 173.144 174.700 -0.110 0.000 1.166 181 T CA -0.188 61.771 62.100 -0.234 0.000 1.007 181 T CB 1.781 70.484 68.868 -0.275 0.000 1.219 181 T HN 1.254 nan 8.240 nan 0.000 0.506 182 S N 0.318 115.932 115.700 -0.143 0.000 2.537 182 S HA 0.762 5.232 4.470 0.000 0.000 0.271 182 S C -1.556 172.989 174.600 -0.093 0.000 1.148 182 S CA -0.418 57.737 58.200 -0.075 0.000 0.868 182 S CB 0.340 63.501 63.200 -0.065 0.000 1.115 182 S HN 1.340 nan 8.310 nan 0.000 0.461 183 c N 2.614 121.215 118.600 0.001 0.000 3.292 183 c HA 0.616 5.186 4.570 0.000 0.000 0.368 183 c C -1.286 172.922 174.090 0.195 0.000 1.141 183 c CA -0.899 55.482 56.329 0.087 0.000 1.194 183 c CB 0.634 43.197 42.510 0.088 0.000 1.533 183 c HN 1.001 nan 8.230 nan 0.000 0.532 184 H N 1.869 121.057 119.070 0.197 0.000 2.489 184 H HA 0.347 4.903 4.556 0.000 0.000 0.322 184 H C 0.265 175.821 175.328 0.381 0.000 1.091 184 H CA 0.765 56.947 56.048 0.222 0.000 1.291 184 H CB 1.912 31.702 29.762 0.047 0.000 1.436 184 H HN 0.955 nan 8.280 nan 0.000 0.480 185 D N 2.216 122.923 120.400 0.512 0.000 2.349 185 D HA 0.093 4.733 4.640 0.000 0.000 0.224 185 D C 1.444 178.192 176.300 0.746 0.000 1.029 185 D CA 0.704 55.048 54.000 0.574 0.000 0.879 185 D CB 0.352 41.461 40.800 0.516 0.000 0.906 185 D HN 0.840 nan 8.370 nan 0.000 0.528 186 G N 0.076 109.402 108.800 0.876 0.000 2.339 186 G HA2 -0.300 3.660 3.960 0.000 0.000 0.209 186 G HA3 -0.300 3.660 3.960 0.000 0.000 0.209 186 G C 1.400 176.545 174.900 0.408 0.000 1.015 186 G CA 0.085 45.597 45.100 0.687 0.000 0.635 186 G HN 0.373 nan 8.290 nan 0.000 0.499 187 R N 0.388 121.105 120.500 0.363 0.000 2.049 187 R HA 0.708 5.048 4.340 0.000 0.000 0.202 187 R C 1.328 177.683 176.300 0.092 0.000 1.306 187 R CA 1.039 57.219 56.100 0.134 0.000 1.107 187 R CB 0.188 30.436 30.300 -0.087 0.000 0.996 187 R HN 0.620 nan 8.270 nan 0.000 0.469 188 A N 0.832 123.591 122.820 -0.101 0.000 2.443 188 A HA 0.669 4.989 4.320 0.000 0.000 0.278 188 A C -1.106 176.065 177.584 -0.688 0.000 1.252 188 A CA -0.696 51.036 52.037 -0.508 0.000 0.816 188 A CB 1.113 19.666 19.000 -0.746 0.000 1.369 188 A HN 0.327 nan 8.150 nan 0.000 0.446 189 R N -0.500 119.656 120.500 -0.575 0.000 2.854 189 R HA 0.797 5.137 4.340 0.000 0.000 0.271 189 R C -0.747 175.598 176.300 0.074 0.000 0.996 189 R CA -0.564 55.408 56.100 -0.212 0.000 0.961 189 R CB 1.439 31.642 30.300 -0.162 0.000 1.182 189 R HN 0.749 nan 8.270 nan 0.000 0.479 190 M N 2.044 121.764 119.600 0.201 0.000 2.336 190 M HA 0.418 4.898 4.480 0.000 0.000 0.342 190 M C -1.311 175.047 176.300 0.097 0.000 1.128 190 M CA -0.285 55.148 55.300 0.223 0.000 1.016 190 M CB 2.081 34.777 32.600 0.161 0.000 1.665 190 M HN 0.829 nan 8.290 nan 0.000 0.445 191 S N 4.978 120.737 115.700 0.099 0.000 2.536 191 S HA 0.704 5.174 4.470 0.000 0.000 0.287 191 S C -0.955 173.671 174.600 0.044 0.000 1.101 191 S CA -0.698 57.527 58.200 0.041 0.000 0.950 191 S CB 1.595 64.796 63.200 0.000 0.000 1.056 191 S HN 0.685 nan 8.310 nan 0.000 0.481 192 I N 1.943 122.507 120.570 -0.011 0.000 2.476 192 I HA 0.324 4.494 4.170 0.000 0.000 0.281 192 I C -1.118 174.992 176.117 -0.012 0.000 1.040 192 I CA -0.372 60.925 61.300 -0.005 0.000 1.094 192 I CB 1.311 39.253 38.000 -0.096 0.000 1.219 192 I HN 0.480 nan 8.210 nan 0.000 0.450 193 c N 7.133 125.734 118.600 0.003 0.000 2.281 193 c HA 0.536 5.106 4.570 0.000 0.000 0.323 193 c C 0.515 174.523 174.090 -0.136 0.000 1.270 193 c CA -0.590 55.697 56.329 -0.071 0.000 1.559 193 c CB 0.192 42.639 42.510 -0.105 0.000 2.239 193 c HN 0.550 nan 8.230 nan 0.000 0.488 194 I N 2.940 123.354 120.570 -0.260 0.000 2.428 194 I HA 0.390 4.560 4.170 0.000 0.000 0.289 194 I C 0.566 176.092 176.117 -0.985 0.000 1.019 194 I CA 0.773 61.783 61.300 -0.483 0.000 1.351 194 I CB 1.045 38.782 38.000 -0.438 0.000 1.412 194 I HN 0.615 nan 8.210 nan 0.000 0.513 195 S N 3.295 118.493 115.700 -0.838 0.000 2.632 195 S HA 0.960 5.431 4.470 0.000 0.000 0.289 195 S C -0.540 173.833 174.600 -0.378 0.000 1.115 195 S CA -0.043 57.671 58.200 -0.809 0.000 0.889 195 S CB 1.924 64.920 63.200 -0.339 0.000 1.116 195 S HN 1.082 nan 8.310 nan 0.000 0.486 196 G N 2.319 111.225 108.800 0.176 0.000 2.317 196 G HA2 0.241 4.201 3.960 0.000 0.000 0.445 196 G HA3 0.241 4.201 3.960 0.000 0.000 0.445 196 G C -3.563 171.593 174.900 0.426 0.000 1.486 196 G CA -0.972 44.320 45.100 0.319 0.000 0.991 196 G HN 0.634 nan 8.290 nan 0.000 0.660 197 P HA 0.076 nan 4.420 nan 0.000 0.266 197 P C 0.896 178.253 177.300 0.094 0.000 1.186 197 P CA 0.048 63.197 63.100 0.083 0.000 0.767 197 P CB 0.324 32.047 31.700 0.039 0.000 0.820 198 N N 1.697 120.397 118.700 0.001 0.000 2.520 198 N HA -0.120 4.620 4.740 0.000 0.000 0.185 198 N C 0.699 176.203 175.510 -0.010 0.000 1.068 198 N CA 0.350 53.383 53.050 -0.029 0.000 0.911 198 N CB -0.228 38.202 38.487 -0.096 0.000 0.961 198 N HN 0.538 nan 8.380 nan 0.000 0.446 199 N N -0.707 117.990 118.700 -0.005 0.000 2.238 199 N HA 0.041 4.781 4.740 0.000 0.000 0.235 199 N C -0.397 175.104 175.510 -0.016 0.000 1.209 199 N CA -0.021 53.018 53.050 -0.018 0.000 0.879 199 N CB 0.251 38.726 38.487 -0.020 0.000 1.136 199 N HN -0.101 nan 8.380 nan 0.000 0.517 200 N N 0.357 119.058 118.700 0.002 0.000 2.604 200 N HA 0.254 4.994 4.740 0.000 0.000 0.284 200 N C -1.209 174.302 175.510 0.002 0.000 1.716 200 N CA -0.118 52.928 53.050 -0.007 0.000 0.859 200 N CB 1.159 39.646 38.487 0.000 0.000 1.403 200 N HN 0.365 nan 8.380 nan 0.000 0.501 201 A N -0.047 122.773 122.820 0.001 0.000 2.304 201 A HA 0.785 5.105 4.320 0.000 0.000 0.271 201 A C -0.031 177.496 177.584 -0.095 0.000 1.091 201 A CA 0.015 52.057 52.037 0.008 0.000 0.812 201 A CB 0.582 19.645 19.000 0.106 0.000 1.056 201 A HN 0.157 nan 8.150 nan 0.000 0.489 202 S N -0.387 115.231 115.700 -0.137 0.000 2.614 202 S HA 0.615 5.085 4.470 0.000 0.000 0.275 202 S C -0.441 174.065 174.600 -0.157 0.000 1.161 202 S CA -0.070 58.047 58.200 -0.138 0.000 0.969 202 S CB 1.635 64.780 63.200 -0.092 0.000 1.059 202 S HN 1.365 nan 8.310 nan 0.000 0.482 203 A N 2.072 124.809 122.820 -0.138 0.000 2.309 203 A HA 0.809 5.129 4.320 0.000 0.000 0.298 203 A C -0.284 177.278 177.584 -0.037 0.000 1.165 203 A CA -0.711 51.277 52.037 -0.081 0.000 0.821 203 A CB 0.811 19.786 19.000 -0.043 0.000 1.102 203 A HN 0.980 nan 8.150 nan 0.000 0.500 204 V N 3.872 123.804 119.914 0.029 0.000 2.487 204 V HA 0.601 4.721 4.120 0.000 0.000 0.298 204 V C -1.177 175.004 176.094 0.144 0.000 1.028 204 V CA -0.672 61.648 62.300 0.035 0.000 0.860 204 V CB 1.216 33.038 31.823 -0.001 0.000 0.991 204 V HN 0.646 nan 8.190 nan 0.000 0.427 205 I N 8.008 128.593 120.570 0.025 0.000 2.269 205 I HA 0.346 4.517 4.170 0.000 0.000 0.293 205 I C -0.370 175.792 176.117 0.074 0.000 1.106 205 I CA 0.109 61.405 61.300 -0.006 0.000 1.248 205 I CB 0.188 38.074 38.000 -0.191 0.000 1.444 205 I HN 0.602 nan 8.210 nan 0.000 0.497 206 W N 6.605 127.885 121.300 -0.032 0.000 2.238 206 W HA 0.311 4.971 4.660 0.000 0.000 0.321 206 W C -0.258 176.320 176.519 0.099 0.000 1.293 206 W CA -0.130 57.227 57.345 0.021 0.000 1.204 206 W CB 0.230 29.692 29.460 0.003 0.000 1.167 206 W HN 0.299 nan 8.180 nan 0.000 0.553 207 Y N 3.714 124.100 120.300 0.143 0.000 2.354 207 Y HA 0.235 4.785 4.550 0.000 0.000 0.330 207 Y C 0.206 176.157 175.900 0.085 0.000 1.011 207 Y CA -2.045 56.110 58.100 0.092 0.000 1.099 207 Y CB 0.920 39.420 38.460 0.066 0.000 1.179 207 Y HN 0.607 nan 8.280 nan 0.000 0.442 208 N N 4.363 122.784 118.700 -0.466 0.000 2.727 208 N HA -0.236 4.504 4.740 0.000 0.000 0.251 208 N C -0.260 175.199 175.510 -0.085 0.000 1.040 208 N CA 1.358 54.173 53.050 -0.393 0.000 0.712 208 N CB -0.554 37.636 38.487 -0.495 0.000 0.912 208 N HN 0.881 nan 8.380 nan 0.000 0.545 209 R N -2.355 118.170 120.500 0.041 0.000 3.741 209 R HA -0.276 4.064 4.340 0.000 0.000 0.292 209 R C -0.440 176.062 176.300 0.338 0.000 1.176 209 R CA 1.544 57.766 56.100 0.204 0.000 0.794 209 R CB -1.496 28.854 30.300 0.083 0.000 1.213 209 R HN 0.568 nan 8.270 nan 0.000 0.494 210 R N 0.332 120.968 120.500 0.226 0.000 2.686 210 R HA 0.350 4.690 4.340 0.000 0.000 0.286 210 R C -2.458 173.695 176.300 -0.246 0.000 0.969 210 R CA -2.016 54.093 56.100 0.014 0.000 0.898 210 R CB 2.003 32.289 30.300 -0.023 0.000 1.183 210 R HN -0.138 nan 8.270 nan 0.000 0.456 211 P HA 0.009 nan 4.420 nan 0.000 0.276 211 P C -0.175 176.888 177.300 -0.394 0.000 1.253 211 P CA 0.114 62.626 63.100 -0.980 0.000 0.766 211 P CB 1.323 32.276 31.700 -1.244 0.000 0.845 212 V N 2.972 122.745 119.914 -0.234 0.000 2.911 212 V HA 0.118 4.238 4.120 0.000 0.000 0.237 212 V C 1.066 177.127 176.094 -0.056 0.000 1.156 212 V CA 1.437 63.690 62.300 -0.078 0.000 1.180 212 V CB 0.069 31.914 31.823 0.036 0.000 0.932 212 V HN 0.523 nan 8.190 nan 0.000 0.483 213 T N 1.143 115.669 114.554 -0.048 0.000 2.887 213 T HA 0.650 5.001 4.350 0.000 0.000 0.292 213 T C -1.511 173.172 174.700 -0.028 0.000 1.087 213 T CA -0.622 61.479 62.100 0.001 0.000 1.009 213 T CB 2.365 71.289 68.868 0.094 0.000 1.203 213 T HN 0.398 nan 8.240 nan 0.000 0.518 214 E N 1.107 121.301 120.200 -0.010 0.000 2.321 214 E HA 0.593 4.943 4.350 0.000 0.000 0.278 214 E C -1.587 174.996 176.600 -0.028 0.000 0.902 214 E CA -0.729 55.651 56.400 -0.033 0.000 0.758 214 E CB 1.976 31.645 29.700 -0.051 0.000 1.213 214 E HN 0.519 nan 8.360 nan 0.000 0.426 215 I N 1.695 122.221 120.570 -0.073 0.000 2.608 215 I HA 0.370 4.540 4.170 0.000 0.000 0.295 215 I C 0.072 176.125 176.117 -0.107 0.000 1.049 215 I CA -0.744 60.497 61.300 -0.098 0.000 1.063 215 I CB 2.142 39.990 38.000 -0.254 0.000 1.248 215 I HN 0.483 nan 8.210 nan 0.000 0.424 216 N N 1.841 120.505 118.700 -0.061 0.000 2.525 216 N HA 0.287 5.028 4.740 0.000 0.000 0.288 216 N C -0.673 174.772 175.510 -0.109 0.000 1.242 216 N CA -0.348 52.655 53.050 -0.077 0.000 0.905 216 N CB 1.991 40.456 38.487 -0.036 0.000 1.258 216 N HN 0.537 nan 8.380 nan 0.000 0.551 217 T N 1.031 115.483 114.554 -0.170 0.000 2.817 217 T HA 0.086 4.436 4.350 0.000 0.000 0.295 217 T C 1.002 175.593 174.700 -0.182 0.000 0.958 217 T CA -0.057 61.852 62.100 -0.319 0.000 1.157 217 T CB -0.196 68.537 68.868 -0.226 0.000 0.898 217 T HN 0.587 nan 8.240 nan 0.000 0.536 218 W N 4.157 125.400 121.300 -0.096 0.000 2.640 218 W HA 0.441 5.101 4.660 0.000 0.000 0.268 218 W C 1.486 177.978 176.519 -0.046 0.000 1.263 218 W CA 0.253 57.547 57.345 -0.085 0.000 1.344 218 W CB -0.200 29.180 29.460 -0.135 0.000 1.093 218 W HN 0.670 nan 8.180 nan 0.000 0.603 219 A N 0.512 123.249 122.820 -0.138 0.000 2.508 219 A HA 0.378 4.699 4.320 0.000 0.000 0.257 219 A C 1.184 178.714 177.584 -0.089 0.000 1.226 219 A CA -0.397 51.620 52.037 -0.034 0.000 0.947 219 A CB -0.402 18.600 19.000 0.003 0.000 1.079 219 A HN 0.218 nan 8.150 nan 0.000 0.531 220 R N -1.027 119.394 120.500 -0.132 0.000 3.722 220 R HA -0.234 4.106 4.340 0.000 0.000 0.284 220 R C -0.364 175.890 176.300 -0.077 0.000 1.165 220 R CA 1.185 57.230 56.100 -0.092 0.000 0.779 220 R CB -1.982 28.290 30.300 -0.045 0.000 1.179 220 R HN 0.616 nan 8.270 nan 0.000 0.491 221 N N 0.366 119.009 118.700 -0.094 0.000 2.609 221 N HA 0.296 5.036 4.740 0.000 0.000 0.268 221 N C -0.881 174.590 175.510 -0.065 0.000 1.106 221 N CA -0.532 52.479 53.050 -0.065 0.000 0.823 221 N CB 0.609 39.066 38.487 -0.049 0.000 1.263 221 N HN 0.223 nan 8.380 nan 0.000 0.533 222 I N 1.274 121.819 120.570 -0.041 0.000 7.658 222 I HA -0.318 3.852 4.170 0.000 0.000 0.126 222 I C -0.653 175.485 176.117 0.035 0.000 1.662 222 I CA 0.374 61.684 61.300 0.017 0.000 2.297 222 I CB -0.482 37.492 38.000 -0.042 0.000 3.355 222 I HN 0.470 nan 8.210 nan 0.000 0.241 223 L N 8.472 129.737 121.223 0.071 0.000 2.290 223 L HA 0.690 5.030 4.340 0.000 0.000 0.284 223 L C 0.301 177.256 176.870 0.141 0.000 1.078 223 L CA 0.272 55.060 54.840 -0.087 0.000 0.815 223 L CB 0.835 42.737 42.059 -0.261 0.000 1.162 223 L HN 0.518 nan 8.230 nan 0.000 0.435 224 R N 2.549 123.140 120.500 0.151 0.000 2.836 224 R HA 0.863 5.203 4.340 0.000 0.000 0.269 224 R C -0.658 175.732 176.300 0.151 0.000 1.010 224 R CA -0.846 55.379 56.100 0.208 0.000 0.930 224 R CB 1.588 32.013 30.300 0.207 0.000 1.218 224 R HN 0.588 nan 8.270 nan 0.000 0.473 225 T N -1.224 113.357 114.554 0.044 0.000 2.804 225 T HA 0.165 4.515 4.350 0.000 0.000 0.290 225 T C 0.552 175.195 174.700 -0.095 0.000 1.099 225 T CA -0.536 61.476 62.100 -0.146 0.000 1.011 225 T CB 1.490 70.089 68.868 -0.449 0.000 1.291 225 T HN 0.674 nan 8.240 nan 0.000 0.523 226 Q N 0.339 120.037 119.800 -0.169 0.000 2.105 226 Q HA -0.243 4.097 4.340 0.000 0.000 0.217 226 Q C -0.053 175.909 176.000 -0.063 0.000 1.029 226 Q CA 2.352 58.081 55.803 -0.124 0.000 0.899 226 Q CB -0.164 28.453 28.738 -0.202 0.000 1.000 226 Q HN 0.695 nan 8.270 nan 0.000 0.414 227 E N -0.969 119.176 120.200 -0.091 0.000 2.791 227 E HA -0.153 4.197 4.350 0.000 0.000 0.271 227 E C -0.639 175.876 176.600 -0.141 0.000 1.044 227 E CA 1.018 57.418 56.400 0.000 0.000 0.814 227 E CB -1.844 28.006 29.700 0.249 0.000 1.400 227 E HN 0.257 nan 8.360 nan 0.000 0.423 228 S N -0.712 114.691 115.700 -0.495 0.000 2.840 228 S HA 0.502 4.972 4.470 0.000 0.000 0.307 228 S C -0.330 173.794 174.600 -0.793 0.000 1.180 228 S CA -0.725 57.168 58.200 -0.513 0.000 0.846 228 S CB 1.803 64.946 63.200 -0.095 0.000 1.233 228 S HN 0.312 nan 8.310 nan 0.000 0.548 229 E N -0.244 119.719 120.200 -0.395 0.000 2.250 229 E HA 0.633 4.983 4.350 0.000 0.000 0.269 229 E C -0.530 175.989 176.600 -0.135 0.000 1.018 229 E CA -0.947 55.295 56.400 -0.264 0.000 0.873 229 E CB 0.598 30.249 29.700 -0.080 0.000 1.134 229 E HN 0.672 nan 8.360 nan 0.000 0.403 230 c N 0.659 119.202 118.600 -0.095 0.000 2.335 230 c HA 0.760 5.330 4.570 0.000 0.000 0.363 230 c C 0.192 174.288 174.090 0.011 0.000 1.198 230 c CA -0.964 55.337 56.329 -0.048 0.000 2.279 230 c CB 0.314 42.804 42.510 -0.033 0.000 2.334 230 c HN 0.575 nan 8.230 nan 0.000 0.559 231 V N 0.373 120.295 119.914 0.014 0.000 2.581 231 V HA 0.483 4.603 4.120 0.000 0.000 0.303 231 V C 0.034 176.160 176.094 0.054 0.000 1.041 231 V CA -0.171 62.146 62.300 0.029 0.000 0.907 231 V CB 1.332 33.146 31.823 -0.016 0.000 0.994 231 V HN 1.171 nan 8.190 nan 0.000 0.442 232 c N 3.240 121.891 118.600 0.085 0.000 2.397 232 c HA 0.830 5.400 4.570 0.000 0.000 0.343 232 c C -0.083 174.047 174.090 0.067 0.000 1.188 232 c CA -0.485 55.905 56.329 0.103 0.000 1.992 232 c CB 1.253 43.876 42.510 0.188 0.000 2.358 232 c HN 0.942 nan 8.230 nan 0.000 0.518 233 Q N 1.706 121.534 119.800 0.046 0.000 2.296 233 Q HA 0.324 4.664 4.340 0.000 0.000 0.254 233 Q C -0.168 175.825 176.000 -0.013 0.000 0.936 233 Q CA 0.015 55.837 55.803 0.031 0.000 0.834 233 Q CB 0.382 29.135 28.738 0.025 0.000 1.340 233 Q HN 0.719 nan 8.270 nan 0.000 0.428 234 N N 3.233 121.933 118.700 0.000 0.000 2.714 234 N HA -0.263 4.477 4.740 0.000 0.000 0.250 234 N C 0.638 175.916 175.510 -0.387 0.000 1.117 234 N CA 2.831 55.840 53.050 -0.069 0.000 0.719 234 N CB -1.090 37.378 38.487 -0.031 0.000 1.081 234 N HN 1.476 nan 8.380 nan 0.000 0.557 235 G N -3.243 105.242 108.800 -0.525 0.000 2.254 235 G HA2 -0.243 3.717 3.960 0.000 0.000 0.225 235 G HA3 -0.243 3.717 3.960 0.000 0.000 0.225 235 G C -0.012 174.690 174.900 -0.331 0.000 1.003 235 G CA 0.000 44.546 45.100 -0.923 0.000 0.622 235 G HN 0.743 nan 8.290 nan 0.000 0.507 236 V N 1.775 121.592 119.914 -0.162 0.000 2.455 236 V HA 0.438 4.558 4.120 0.000 0.000 0.273 236 V C 0.484 176.615 176.094 0.062 0.000 1.045 236 V CA -0.003 62.290 62.300 -0.011 0.000 0.976 236 V CB 1.037 32.866 31.823 0.010 0.000 0.993 236 V HN 0.523 nan 8.190 nan 0.000 0.475 237 c N 8.371 127.045 118.600 0.122 0.000 2.335 237 c HA 0.420 4.990 4.570 0.000 0.000 0.318 237 c C -2.093 172.080 174.090 0.137 0.000 1.150 237 c CA -1.591 54.818 56.329 0.135 0.000 1.466 237 c CB 0.617 43.222 42.510 0.158 0.000 2.024 237 c HN 0.631 nan 8.230 nan 0.000 0.429 238 P HA 0.311 nan 4.420 nan 0.000 0.271 238 P C -0.758 176.504 177.300 -0.063 0.000 1.218 238 P CA 0.359 63.353 63.100 -0.177 0.000 0.780 238 P CB 1.228 32.788 31.700 -0.233 0.000 0.901 239 V N 3.292 123.176 119.914 -0.051 0.000 2.733 239 V HA 0.205 4.325 4.120 0.000 0.000 0.306 239 V C -0.058 176.017 176.094 -0.031 0.000 1.084 239 V CA -0.768 61.532 62.300 0.001 0.000 0.905 239 V CB 2.589 34.554 31.823 0.236 0.000 1.010 239 V HN 0.233 nan 8.190 nan 0.000 0.424 240 V N 5.300 125.130 119.914 -0.139 0.000 2.347 240 V HA 0.517 4.637 4.120 0.000 0.000 0.280 240 V C -0.827 175.209 176.094 -0.097 0.000 1.021 240 V CA -0.272 61.993 62.300 -0.058 0.000 0.847 240 V CB 1.145 32.925 31.823 -0.072 0.000 0.990 240 V HN 0.659 nan 8.190 nan 0.000 0.444 241 F N 2.548 122.583 119.950 0.142 0.000 2.444 241 F HA 0.592 5.119 4.527 0.000 0.000 0.342 241 F C 0.614 176.577 175.800 0.272 0.000 1.121 241 F CA -0.361 57.768 58.000 0.215 0.000 0.997 241 F CB 2.207 41.424 39.000 0.362 0.000 1.130 241 F HN 0.308 nan 8.300 nan 0.000 0.454 242 T N 2.674 117.447 114.554 0.364 0.000 2.809 242 T HA 0.259 4.609 4.350 0.000 0.000 0.284 242 T C -1.292 173.501 174.700 0.156 0.000 0.992 242 T CA -0.704 61.557 62.100 0.269 0.000 0.957 242 T CB 1.324 70.258 68.868 0.110 0.000 0.942 242 T HN 0.374 nan 8.240 nan 0.000 0.439 243 D N 1.284 121.762 120.400 0.129 0.000 2.342 243 D HA 0.759 5.400 4.640 0.000 0.000 0.243 243 D C 0.395 176.671 176.300 -0.039 0.000 1.019 243 D CA 0.349 54.240 54.000 -0.182 0.000 0.864 243 D CB 1.930 42.229 40.800 -0.835 0.000 1.315 243 D HN 0.840 nan 8.370 nan 0.000 0.468 244 G N 0.920 109.685 108.800 -0.058 0.000 2.250 244 G HA2 0.129 4.090 3.960 0.000 0.000 0.252 244 G HA3 0.129 4.090 3.960 0.000 0.000 0.252 244 G C -1.189 173.703 174.900 -0.014 0.000 1.325 244 G CA -0.147 44.941 45.100 -0.019 0.000 1.091 244 G HN 0.533 nan 8.290 nan 0.000 0.476 245 S N -0.364 115.331 115.700 -0.008 0.000 2.525 245 S HA 0.651 5.121 4.470 0.000 0.000 0.290 245 S C 1.140 175.818 174.600 0.131 0.000 1.152 245 S CA 0.818 59.021 58.200 0.005 0.000 1.072 245 S CB 1.331 64.493 63.200 -0.063 0.000 1.027 245 S HN 1.982 nan 8.310 nan 0.000 0.500 246 A N 3.385 126.279 122.820 0.123 0.000 2.275 246 A HA 0.240 4.560 4.320 0.000 0.000 0.212 246 A C 1.497 179.070 177.584 -0.018 0.000 1.201 246 A CA 0.438 52.590 52.037 0.192 0.000 0.843 246 A CB -0.235 18.834 19.000 0.115 0.000 0.873 246 A HN 0.733 nan 8.150 nan 0.000 0.492 247 T N -1.424 113.080 114.554 -0.083 0.000 2.975 247 T HA 0.373 4.723 4.350 0.000 0.000 0.257 247 T C 0.887 175.299 174.700 -0.481 0.000 1.003 247 T CA 0.676 62.675 62.100 -0.168 0.000 0.932 247 T CB 0.424 69.247 68.868 -0.075 0.000 1.087 247 T HN 0.494 nan 8.240 nan 0.000 0.512 248 G N 1.545 110.035 108.800 -0.517 0.000 3.262 248 G HA2 0.597 4.557 3.960 0.000 0.000 0.229 248 G HA3 0.597 4.557 3.960 0.000 0.000 0.229 248 G C -2.958 171.362 174.900 -0.967 0.000 1.280 248 G CA -1.488 43.078 45.100 -0.890 0.000 0.951 248 G HN -0.093 nan 8.290 nan 0.000 0.589 249 P HA 0.338 nan 4.420 nan 0.000 0.261 249 P C -0.234 177.008 177.300 -0.097 0.000 1.183 249 P CA 0.404 63.368 63.100 -0.226 0.000 0.761 249 P CB 1.029 32.664 31.700 -0.108 0.000 0.785 250 A N 3.273 126.059 122.820 -0.056 0.000 2.373 250 A HA 0.501 4.821 4.320 0.000 0.000 0.291 250 A C -0.206 177.387 177.584 0.014 0.000 1.171 250 A CA -0.470 51.527 52.037 -0.067 0.000 0.922 250 A CB 0.944 19.811 19.000 -0.223 0.000 1.400 250 A HN 0.464 nan 8.150 nan 0.000 0.474 251 E N 0.827 121.086 120.200 0.098 0.000 2.751 251 E HA 0.261 4.611 4.350 0.000 0.000 0.219 251 E C -0.867 175.911 176.600 0.298 0.000 1.060 251 E CA -0.184 56.340 56.400 0.208 0.000 0.893 251 E CB 0.785 30.672 29.700 0.311 0.000 1.300 251 E HN 0.640 nan 8.360 nan 0.000 0.433 252 T N 2.612 117.271 114.554 0.175 0.000 2.898 252 T HA 0.325 4.675 4.350 0.000 0.000 0.301 252 T C 0.174 174.972 174.700 0.164 0.000 1.049 252 T CA -0.198 62.018 62.100 0.195 0.000 1.095 252 T CB 0.570 69.501 68.868 0.104 0.000 0.976 252 T HN 0.403 nan 8.240 nan 0.000 0.539 253 R N 0.815 121.427 120.500 0.187 0.000 2.536 253 R HA 0.417 4.757 4.340 0.000 0.000 0.269 253 R C -2.008 174.405 176.300 0.188 0.000 1.113 253 R CA -0.943 55.222 56.100 0.109 0.000 0.948 253 R CB 0.461 30.701 30.300 -0.100 0.000 1.237 253 R HN 0.318 nan 8.270 nan 0.000 0.441 254 I N 3.084 123.658 120.570 0.006 0.000 2.416 254 I HA 0.233 4.403 4.170 0.000 0.000 0.288 254 I C -0.359 175.687 176.117 -0.117 0.000 1.051 254 I CA -0.273 60.953 61.300 -0.124 0.000 1.375 254 I CB -0.064 37.680 38.000 -0.426 0.000 1.407 254 I HN 0.435 nan 8.210 nan 0.000 0.516 255 Y N 5.640 125.813 120.300 -0.211 0.000 2.457 255 Y HA 0.522 5.072 4.550 0.000 0.000 0.333 255 Y C -0.792 174.679 175.900 -0.715 0.000 1.119 255 Y CA -0.404 57.512 58.100 -0.306 0.000 1.143 255 Y CB 1.473 39.836 38.460 -0.162 0.000 1.230 255 Y HN 0.350 nan 8.280 nan 0.000 0.469 256 Y N 2.710 122.815 120.300 -0.326 0.000 2.376 256 Y HA 0.420 4.970 4.550 0.000 0.000 0.326 256 Y C -1.221 174.462 175.900 -0.361 0.000 0.970 256 Y CA -0.975 56.979 58.100 -0.243 0.000 1.248 256 Y CB 0.566 38.936 38.460 -0.150 0.000 1.117 256 Y HN 0.359 nan 8.280 nan 0.000 0.476 257 F N 2.682 122.733 119.950 0.168 0.000 2.422 257 F HA 0.555 5.082 4.527 0.000 0.000 0.333 257 F C 0.106 175.918 175.800 0.020 0.000 1.095 257 F CA -1.054 57.005 58.000 0.100 0.000 1.038 257 F CB 1.596 40.643 39.000 0.078 0.000 1.156 257 F HN 0.203 nan 8.300 nan 0.000 0.483 258 K N 1.925 122.391 120.400 0.111 0.000 2.471 258 K HA 0.267 4.587 4.320 0.000 0.000 0.252 258 K C -0.500 176.040 176.600 -0.100 0.000 0.938 258 K CA -0.422 55.842 56.287 -0.039 0.000 0.796 258 K CB 1.101 33.549 32.500 -0.086 0.000 1.161 258 K HN 0.766 nan 8.250 nan 0.000 0.425 259 E N 2.520 122.533 120.200 -0.312 0.000 2.269 259 E HA -0.291 4.059 4.350 0.000 0.000 0.223 259 E C 0.581 176.855 176.600 -0.544 0.000 1.244 259 E CA 0.891 56.859 56.400 -0.719 0.000 0.713 259 E CB -1.371 28.211 29.700 -0.197 0.000 1.178 259 E HN 1.165 nan 8.360 nan 0.000 0.370 260 G N -0.016 108.560 108.800 -0.373 0.000 2.353 260 G HA2 -0.428 3.532 3.960 0.000 0.000 0.258 260 G HA3 -0.428 3.532 3.960 0.000 0.000 0.258 260 G C 0.427 175.413 174.900 0.143 0.000 1.013 260 G CA 0.945 46.023 45.100 -0.038 0.000 0.622 260 G HN 0.369 nan 8.290 nan 0.000 0.535 261 K N 0.487 120.965 120.400 0.131 0.000 2.154 261 K HA 0.587 4.907 4.320 0.000 0.000 0.264 261 K C 0.383 177.126 176.600 0.239 0.000 1.008 261 K CA -0.775 55.611 56.287 0.166 0.000 0.937 261 K CB 0.284 32.836 32.500 0.086 0.000 1.002 261 K HN 0.208 nan 8.250 nan 0.000 0.469 262 I N 6.077 126.766 120.570 0.197 0.000 2.308 262 I HA -0.032 4.138 4.170 0.000 0.000 0.293 262 I C 1.305 177.446 176.117 0.041 0.000 1.078 262 I CA -0.196 61.163 61.300 0.098 0.000 1.292 262 I CB 0.609 38.709 38.000 0.166 0.000 1.423 262 I HN 0.654 nan 8.210 nan 0.000 0.493 263 L N 5.378 126.603 121.223 0.004 0.000 2.056 263 L HA -0.005 4.335 4.340 0.000 0.000 0.207 263 L C 1.103 177.944 176.870 -0.048 0.000 1.078 263 L CA 1.500 56.332 54.840 -0.015 0.000 0.749 263 L CB -0.251 41.796 42.059 -0.019 0.000 0.901 263 L HN 0.621 nan 8.230 nan 0.000 0.433 264 K N -1.044 119.340 120.400 -0.027 0.000 2.615 264 K HA 0.232 4.552 4.320 0.000 0.000 0.291 264 K C -2.202 174.381 176.600 -0.027 0.000 1.017 264 K CA -0.757 55.468 56.287 -0.103 0.000 0.882 264 K CB 1.998 34.375 32.500 -0.204 0.000 1.522 264 K HN 0.102 nan 8.250 nan 0.000 0.412 265 W N 1.841 122.954 121.300 -0.312 0.000 3.372 265 W HA 0.523 5.184 4.660 0.000 0.000 0.315 265 W C -1.742 174.572 176.519 -0.342 0.000 1.223 265 W CA -0.636 56.356 57.345 -0.589 0.000 1.202 265 W CB 1.016 29.577 29.460 -1.499 0.000 1.367 265 W HN 0.728 nan 8.180 nan 0.000 0.531 266 E N 2.831 123.043 120.200 0.020 0.000 2.356 266 E HA 0.558 4.908 4.350 0.000 0.000 0.275 266 E C -2.847 173.857 176.600 0.172 0.000 0.904 266 E CA -2.265 54.098 56.400 -0.061 0.000 0.757 266 E CB 3.054 32.776 29.700 0.036 0.000 1.232 266 E HN 0.032 nan 8.360 nan 0.000 0.442 267 P HA -0.040 nan 4.420 nan 0.000 0.269 267 P C 0.079 177.514 177.300 0.225 0.000 1.215 267 P CA -0.532 62.685 63.100 0.196 0.000 0.780 267 P CB 0.785 32.579 31.700 0.157 0.000 0.898 268 L N 2.125 123.464 121.223 0.195 0.000 2.485 268 L HA 0.124 4.464 4.340 0.000 0.000 0.275 268 L C 0.057 177.072 176.870 0.243 0.000 1.207 268 L CA 1.456 56.462 54.840 0.276 0.000 0.855 268 L CB -0.008 42.154 42.059 0.171 0.000 1.114 268 L HN 0.487 nan 8.230 nan 0.000 0.485 269 T N 3.053 117.760 114.554 0.255 0.000 2.916 269 T HA 0.777 5.127 4.350 0.000 0.000 0.305 269 T C -0.197 174.497 174.700 -0.010 0.000 1.119 269 T CA 0.218 62.332 62.100 0.023 0.000 1.008 269 T CB 1.778 70.560 68.868 -0.143 0.000 1.129 269 T HN 1.172 nan 8.240 nan 0.000 0.480 270 G N 1.173 109.978 108.800 0.008 0.000 2.316 270 G HA2 0.067 4.027 3.960 0.000 0.000 0.349 270 G HA3 0.067 4.027 3.960 0.000 0.000 0.349 270 G C 0.579 175.518 174.900 0.066 0.000 1.274 270 G CA 0.401 45.512 45.100 0.018 0.000 1.018 270 G HN 0.966 nan 8.290 nan 0.000 0.486 271 T N -1.083 113.526 114.554 0.092 0.000 3.057 271 T HA 0.580 4.930 4.350 0.000 0.000 0.254 271 T C 1.481 176.335 174.700 0.257 0.000 1.094 271 T CA 1.596 63.785 62.100 0.148 0.000 1.088 271 T CB 0.053 69.010 68.868 0.147 0.000 0.934 271 T HN 2.184 nan 8.240 nan 0.000 0.497 272 A N 1.734 124.665 122.820 0.185 0.000 2.573 272 A HA 0.206 4.526 4.320 0.000 0.000 0.250 272 A C 1.266 179.024 177.584 0.290 0.000 1.049 272 A CA -0.028 52.107 52.037 0.164 0.000 0.767 272 A CB 0.091 19.044 19.000 -0.078 0.000 0.965 272 A HN 0.325 nan 8.150 nan 0.000 0.514 273 K N 0.434 121.108 120.400 0.457 0.000 2.186 273 K HA 0.042 4.362 4.320 0.000 0.000 0.202 273 K C 0.544 177.439 176.600 0.491 0.000 1.052 273 K CA 1.331 57.863 56.287 0.408 0.000 0.965 273 K CB 0.130 32.820 32.500 0.317 0.000 0.746 273 K HN 0.828 nan 8.250 nan 0.000 0.457 274 H N -0.829 118.434 119.070 0.322 0.000 3.137 274 H HA 0.273 4.829 4.556 0.000 0.000 0.336 274 H C -1.639 173.797 175.328 0.179 0.000 1.055 274 H CA -0.953 55.258 56.048 0.272 0.000 1.349 274 H CB 0.511 30.495 29.762 0.371 0.000 1.939 274 H HN -0.157 nan 8.280 nan 0.000 0.487 275 I N 4.002 124.638 120.570 0.111 0.000 2.377 275 I HA 0.312 4.482 4.170 0.000 0.000 0.293 275 I C -0.016 176.152 176.117 0.084 0.000 0.987 275 I CA 0.003 61.363 61.300 0.100 0.000 1.185 275 I CB 1.749 39.778 38.000 0.048 0.000 1.341 275 I HN 0.576 nan 8.210 nan 0.000 0.455 276 E N 3.487 123.772 120.200 0.142 0.000 2.367 276 E HA 0.437 4.787 4.350 0.000 0.000 0.273 276 E C -1.030 175.610 176.600 0.066 0.000 0.903 276 E CA -0.708 55.767 56.400 0.125 0.000 0.764 276 E CB 1.343 31.169 29.700 0.209 0.000 1.252 276 E HN 0.463 nan 8.360 nan 0.000 0.446 277 E N 0.596 120.829 120.200 0.054 0.000 2.106 277 E HA -0.259 4.091 4.350 0.000 0.000 0.175 277 E C -0.895 175.702 176.600 -0.005 0.000 1.448 277 E CA 0.121 56.536 56.400 0.024 0.000 0.672 277 E CB -1.407 28.300 29.700 0.012 0.000 1.057 277 E HN 0.313 nan 8.360 nan 0.000 0.321 278 c N 1.433 120.024 118.600 -0.016 0.000 2.653 278 c HA 0.161 4.731 4.570 0.000 0.000 0.421 278 c C 1.167 175.246 174.090 -0.018 0.000 1.334 278 c CA -0.281 56.035 56.329 -0.022 0.000 1.885 278 c CB 0.617 43.104 42.510 -0.039 0.000 2.645 278 c HN 0.430 nan 8.230 nan 0.000 0.601 279 S N 1.991 117.697 115.700 0.010 0.000 2.420 279 S HA 0.425 4.895 4.470 0.000 0.000 0.313 279 S C -0.377 174.248 174.600 0.041 0.000 1.079 279 S CA -0.405 57.822 58.200 0.045 0.000 1.104 279 S CB 0.180 63.445 63.200 0.108 0.000 0.969 279 S HN 0.848 nan 8.310 nan 0.000 0.471 280 c N 4.413 123.029 118.600 0.026 0.000 2.417 280 c HA 0.761 5.331 4.570 0.000 0.000 0.324 280 c C -0.547 173.591 174.090 0.079 0.000 1.240 280 c CA -1.149 55.182 56.329 0.004 0.000 1.632 280 c CB -0.343 42.135 42.510 -0.054 0.000 2.241 280 c HN 0.904 nan 8.230 nan 0.000 0.499 281 Y N -0.008 120.253 120.300 -0.066 0.000 2.536 281 Y HA 0.854 5.404 4.550 0.000 0.000 0.347 281 Y C -0.020 175.865 175.900 -0.024 0.000 1.000 281 Y CA -1.246 56.836 58.100 -0.031 0.000 1.051 281 Y CB 1.051 39.518 38.460 0.012 0.000 1.259 281 Y HN 0.798 nan 8.280 nan 0.000 0.468 282 G N 1.339 110.142 108.800 0.005 0.000 2.461 282 G HA2 0.641 4.601 3.960 0.000 0.000 0.323 282 G HA3 0.641 4.601 3.960 0.000 0.000 0.323 282 G C -1.743 173.169 174.900 0.020 0.000 1.229 282 G CA -1.000 44.051 45.100 -0.082 0.000 0.941 282 G HN 0.859 nan 8.290 nan 0.000 0.477 283 E N 0.330 120.577 120.200 0.079 0.000 2.375 283 E HA 0.447 4.797 4.350 0.000 0.000 0.280 283 E C -0.296 176.392 176.600 0.147 0.000 0.972 283 E CA -1.023 55.512 56.400 0.225 0.000 0.782 283 E CB 1.165 31.068 29.700 0.338 0.000 1.229 283 E HN 0.431 nan 8.360 nan 0.000 0.439 284 Q N 1.119 121.021 119.800 0.170 0.000 2.451 284 Q HA -0.260 4.080 4.340 0.000 0.000 0.305 284 Q C 0.047 176.087 176.000 0.068 0.000 1.345 284 Q CA 0.599 56.463 55.803 0.103 0.000 0.854 284 Q CB -1.891 26.898 28.738 0.085 0.000 1.162 284 Q HN 1.512 nan 8.270 nan 0.000 0.440 285 A N -2.618 120.242 122.820 0.067 0.000 2.799 285 A HA -0.153 4.167 4.320 0.000 0.000 0.287 285 A C 0.573 178.170 177.584 0.022 0.000 1.484 285 A CA 1.383 53.443 52.037 0.039 0.000 0.813 285 A CB -1.658 17.363 19.000 0.034 0.000 1.009 285 A HN 1.085 nan 8.150 nan 0.000 0.545 286 G N -1.639 107.168 108.800 0.011 0.000 2.638 286 G HA2 0.737 4.697 3.960 0.000 0.000 0.302 286 G HA3 0.737 4.697 3.960 0.000 0.000 0.302 286 G C -0.518 174.342 174.900 -0.066 0.000 1.365 286 G CA 0.145 45.236 45.100 -0.015 0.000 0.987 286 G HN 1.858 nan 8.290 nan 0.000 0.495 287 V N 0.083 119.946 119.914 -0.084 0.000 2.495 287 V HA 0.887 5.007 4.120 0.000 0.000 0.298 287 V C -0.346 175.612 176.094 -0.226 0.000 1.031 287 V CA -0.540 61.662 62.300 -0.164 0.000 0.871 287 V CB 1.575 33.341 31.823 -0.094 0.000 0.988 287 V HN 0.712 nan 8.190 nan 0.000 0.432 288 T N 5.156 119.444 114.554 -0.445 0.000 2.794 288 T HA 0.573 4.923 4.350 0.000 0.000 0.280 288 T C -0.379 174.151 174.700 -0.283 0.000 0.987 288 T CA -0.286 61.572 62.100 -0.404 0.000 0.993 288 T CB 0.919 69.417 68.868 -0.616 0.000 0.939 288 T HN 0.947 nan 8.240 nan 0.000 0.449 289 c N 2.896 121.416 118.600 -0.132 0.000 2.417 289 c HA 0.725 5.295 4.570 0.000 0.000 0.324 289 c C 0.539 174.609 174.090 -0.034 0.000 1.240 289 c CA -0.736 55.553 56.329 -0.068 0.000 1.632 289 c CB 1.035 43.507 42.510 -0.063 0.000 2.241 289 c HN 0.905 nan 8.230 nan 0.000 0.499 290 T N 2.367 116.919 114.554 -0.003 0.000 2.791 290 T HA 0.484 4.834 4.350 0.000 0.000 0.288 290 T C 0.050 174.742 174.700 -0.014 0.000 0.999 290 T CA -0.248 61.847 62.100 -0.009 0.000 0.952 290 T CB 0.557 69.432 68.868 0.011 0.000 0.938 290 T HN 0.811 nan 8.240 nan 0.000 0.444 291 c N 2.001 120.584 118.600 -0.028 0.000 2.942 291 c HA 0.790 5.360 4.570 0.000 0.000 0.353 291 c C 0.283 174.370 174.090 -0.006 0.000 2.933 291 c CA -1.007 55.313 56.329 -0.015 0.000 1.840 291 c CB 0.838 43.342 42.510 -0.010 0.000 2.833 291 c HN 0.912 nan 8.230 nan 0.000 0.440 292 R N 0.977 121.495 120.500 0.030 0.000 2.574 292 R HA 0.430 4.770 4.340 0.000 0.000 0.288 292 R C -2.233 174.148 176.300 0.135 0.000 1.004 292 R CA -0.109 56.025 56.100 0.057 0.000 0.895 292 R CB 1.456 31.775 30.300 0.031 0.000 1.191 292 R HN 0.799 nan 8.270 nan 0.000 0.444 293 D N 2.755 123.250 120.400 0.158 0.000 2.280 293 D HA 0.142 4.782 4.640 0.000 0.000 0.236 293 D C -0.228 176.143 176.300 0.118 0.000 1.082 293 D CA -0.327 53.809 54.000 0.227 0.000 0.834 293 D CB 1.806 42.795 40.800 0.315 0.000 1.100 293 D HN 0.651 nan 8.370 nan 0.000 0.486 294 N N 3.432 122.132 118.700 -0.001 0.000 2.240 294 N HA -0.034 4.706 4.740 0.000 0.000 0.187 294 N C 1.177 176.665 175.510 -0.037 0.000 1.042 294 N CA 0.349 53.363 53.050 -0.060 0.000 0.861 294 N CB -0.193 38.227 38.487 -0.112 0.000 1.026 294 N HN 0.464 nan 8.380 nan 0.000 0.441 295 W N 1.819 122.864 121.300 -0.426 0.000 1.808 295 W HA -0.275 4.385 4.660 0.000 0.000 0.296 295 W C 1.956 178.419 176.519 -0.093 0.000 1.035 295 W CA 2.084 59.289 57.345 -0.233 0.000 0.963 295 W CB -1.094 28.240 29.460 -0.210 0.000 1.048 295 W HN 0.262 nan 8.180 nan 0.000 0.524 296 Q N -0.790 118.956 119.800 -0.091 0.000 2.339 296 Q HA 0.194 4.534 4.340 0.000 0.000 0.205 296 Q C 1.248 177.200 176.000 -0.080 0.000 0.925 296 Q CA 0.522 56.193 55.803 -0.221 0.000 0.898 296 Q CB -0.452 27.999 28.738 -0.479 0.000 1.013 296 Q HN 0.276 nan 8.270 nan 0.000 0.504 297 G N 0.085 108.899 108.800 0.023 0.000 2.340 297 G HA2 0.127 4.087 3.960 0.000 0.000 0.245 297 G HA3 0.127 4.087 3.960 0.000 0.000 0.245 297 G C 0.085 175.037 174.900 0.087 0.000 1.294 297 G CA -0.233 44.924 45.100 0.095 0.000 0.896 297 G HN 0.089 nan 8.290 nan 0.000 0.522 298 S N 1.023 116.780 115.700 0.095 0.000 2.666 298 S HA 0.110 4.580 4.470 0.000 0.000 0.239 298 S C 0.392 175.040 174.600 0.079 0.000 1.031 298 S CA -0.477 57.773 58.200 0.083 0.000 1.015 298 S CB 0.090 63.350 63.200 0.099 0.000 0.981 298 S HN 0.857 nan 8.310 nan 0.000 0.547 299 N N 1.434 120.218 118.700 0.139 0.000 2.284 299 N HA 0.341 5.081 4.740 0.000 0.000 0.300 299 N C -1.031 174.629 175.510 0.251 0.000 1.047 299 N CA -0.709 52.432 53.050 0.151 0.000 0.821 299 N CB 0.834 39.430 38.487 0.181 0.000 1.337 299 N HN -0.027 nan 8.380 nan 0.000 0.482 300 R N 1.027 121.604 120.500 0.127 0.000 2.490 300 R HA 0.329 4.669 4.340 0.000 0.000 0.280 300 R C -2.104 174.149 176.300 -0.079 0.000 1.077 300 R CA -1.360 54.772 56.100 0.053 0.000 1.065 300 R CB 0.388 30.681 30.300 -0.013 0.000 1.003 300 R HN 0.491 nan 8.270 nan 0.000 0.470 301 P HA 0.062 nan 4.420 nan 0.000 0.276 301 P C -0.642 176.524 177.300 -0.223 0.000 1.230 301 P CA -0.132 62.653 63.100 -0.526 0.000 0.776 301 P CB 1.088 32.473 31.700 -0.525 0.000 0.888 302 V N 5.568 125.372 119.914 -0.184 0.000 2.495 302 V HA 0.364 4.484 4.120 0.000 0.000 0.298 302 V C 0.460 176.514 176.094 -0.065 0.000 1.031 302 V CA -0.647 61.602 62.300 -0.084 0.000 0.871 302 V CB 1.558 33.354 31.823 -0.046 0.000 0.988 302 V HN 0.409 nan 8.190 nan 0.000 0.432 303 I N 5.728 126.275 120.570 -0.038 0.000 2.355 303 I HA 0.379 4.549 4.170 0.000 0.000 0.288 303 I C -0.146 175.969 176.117 -0.002 0.000 0.999 303 I CA -0.539 60.764 61.300 0.005 0.000 1.163 303 I CB 1.563 39.571 38.000 0.013 0.000 1.316 303 I HN 0.583 nan 8.210 nan 0.000 0.454 304 Q N 7.443 127.251 119.800 0.015 0.000 2.241 304 Q HA 0.628 4.968 4.340 0.000 0.000 0.254 304 Q C -0.784 175.247 176.000 0.052 0.000 0.917 304 Q CA -0.480 55.321 55.803 -0.003 0.000 0.919 304 Q CB 2.438 31.172 28.738 -0.008 0.000 1.237 304 Q HN 0.561 nan 8.270 nan 0.000 0.434 305 I N 1.245 121.835 120.570 0.034 0.000 2.530 305 I HA 0.214 4.384 4.170 0.000 0.000 0.297 305 I C -0.403 175.759 176.117 0.074 0.000 1.011 305 I CA -0.786 60.572 61.300 0.096 0.000 1.107 305 I CB 2.037 40.077 38.000 0.066 0.000 1.285 305 I HN 0.521 nan 8.210 nan 0.000 0.436 306 D N 7.823 128.284 120.400 0.101 0.000 2.454 306 D HA 0.254 4.894 4.640 0.000 0.000 0.225 306 D C -1.822 174.523 176.300 0.075 0.000 1.081 306 D CA -2.139 51.894 54.000 0.056 0.000 0.864 306 D CB 1.892 42.706 40.800 0.023 0.000 1.040 306 D HN 0.207 nan 8.370 nan 0.000 0.517 307 P HA -0.080 nan 4.420 nan 0.000 0.225 307 P C 1.379 178.686 177.300 0.010 0.000 1.156 307 P CA 0.268 63.425 63.100 0.097 0.000 0.787 307 P CB 0.685 32.435 31.700 0.083 0.000 0.802 308 V N 0.774 120.681 119.914 -0.012 0.000 2.323 308 V HA -0.060 4.060 4.120 0.000 0.000 0.244 308 V C 2.625 178.672 176.094 -0.078 0.000 1.041 308 V CA 2.260 64.537 62.300 -0.038 0.000 1.025 308 V CB -1.678 30.132 31.823 -0.023 0.000 0.656 308 V HN 0.105 nan 8.190 nan 0.000 0.451 309 A N -1.693 121.077 122.820 -0.085 0.000 2.303 309 A HA 0.383 4.703 4.320 0.000 0.000 0.217 309 A C 1.102 178.562 177.584 -0.207 0.000 1.205 309 A CA -0.084 51.881 52.037 -0.120 0.000 0.875 309 A CB -0.321 18.629 19.000 -0.082 0.000 0.910 309 A HN 0.469 nan 8.150 nan 0.000 0.501 310 M N 0.864 120.301 119.600 -0.271 0.000 2.573 310 M HA -0.146 4.334 4.480 0.000 0.000 0.184 310 M C -0.765 175.360 176.300 -0.292 0.000 0.953 310 M CA 0.918 55.857 55.300 -0.603 0.000 0.592 310 M CB -2.158 29.816 32.600 -1.043 0.000 1.151 310 M HN 0.370 nan 8.290 nan 0.000 0.850 311 T N -0.911 113.629 114.554 -0.023 0.000 2.896 311 T HA 0.884 5.234 4.350 0.000 0.000 0.297 311 T C -0.554 174.271 174.700 0.210 0.000 1.108 311 T CA -0.966 61.177 62.100 0.072 0.000 1.004 311 T CB 2.322 71.182 68.868 -0.012 0.000 1.159 311 T HN 0.563 nan 8.240 nan 0.000 0.499 312 H N -0.900 118.198 119.070 0.046 0.000 2.990 312 H HA 0.799 5.355 4.556 0.000 0.000 0.336 312 H C -1.522 173.816 175.328 0.017 0.000 1.306 312 H CA -0.957 55.115 56.048 0.039 0.000 1.118 312 H CB 1.329 31.126 29.762 0.058 0.000 1.856 312 H HN 0.813 nan 8.280 nan 0.000 0.538 313 T N -0.653 113.875 114.554 -0.044 0.000 2.868 313 T HA 0.571 4.921 4.350 0.000 0.000 0.306 313 T C -0.604 174.113 174.700 0.028 0.000 1.224 313 T CA -0.682 61.364 62.100 -0.090 0.000 1.012 313 T CB 1.583 70.416 68.868 -0.058 0.000 1.221 313 T HN 0.940 nan 8.240 nan 0.000 0.499 314 S N 0.613 116.325 115.700 0.019 0.000 2.570 314 S HA 0.869 5.339 4.470 0.000 0.000 0.286 314 S C -0.973 173.624 174.600 -0.004 0.000 1.099 314 S CA -0.813 57.394 58.200 0.012 0.000 0.913 314 S CB 2.272 65.490 63.200 0.030 0.000 1.085 314 S HN 1.280 nan 8.310 nan 0.000 0.480 315 Q N 0.202 119.972 119.800 -0.050 0.000 2.737 315 Q HA 0.620 4.960 4.340 0.000 0.000 0.307 315 Q C -1.955 173.960 176.000 -0.141 0.000 0.905 315 Q CA -1.021 54.783 55.803 0.003 0.000 0.753 315 Q CB 0.571 29.333 28.738 0.041 0.000 1.463 315 Q HN 0.670 nan 8.270 nan 0.000 0.455 316 Y N -0.131 120.189 120.300 0.033 0.000 2.568 316 Y HA 0.559 5.109 4.550 0.000 0.000 0.327 316 Y C -0.032 175.881 175.900 0.022 0.000 1.163 316 Y CA -1.044 57.075 58.100 0.031 0.000 1.219 316 Y CB 1.378 39.859 38.460 0.035 0.000 1.308 316 Y HN 0.490 nan 8.280 nan 0.000 0.503 317 I N 1.357 122.017 120.570 0.150 0.000 2.396 317 I HA -0.020 4.150 4.170 0.000 0.000 0.289 317 I C 0.463 176.631 176.117 0.085 0.000 1.056 317 I CA -0.030 61.317 61.300 0.078 0.000 1.365 317 I CB 0.606 38.627 38.000 0.035 0.000 1.407 317 I HN 0.800 nan 8.210 nan 0.000 0.509 318 c N 3.074 121.711 118.600 0.061 0.000 2.411 318 c HA -0.134 4.436 4.570 0.000 0.000 0.279 318 c C 1.852 175.947 174.090 0.008 0.000 1.288 318 c CA 0.343 56.698 56.329 0.043 0.000 1.764 318 c CB -1.000 41.529 42.510 0.031 0.000 1.974 318 c HN 0.866 nan 8.230 nan 0.000 0.498 319 S N 1.647 117.337 115.700 -0.016 0.000 2.558 319 S HA 0.009 4.479 4.470 0.000 0.000 0.293 319 S C -0.710 173.835 174.600 -0.092 0.000 1.292 319 S CA -0.688 57.481 58.200 -0.052 0.000 1.063 319 S CB 0.709 63.872 63.200 -0.063 0.000 0.831 319 S HN 0.342 nan 8.310 nan 0.000 0.499 320 P HA -0.045 nan 4.420 nan 0.000 0.222 320 P C 0.211 177.396 177.300 -0.192 0.000 1.147 320 P CA 0.528 63.520 63.100 -0.179 0.000 0.790 320 P CB -0.228 31.391 31.700 -0.135 0.000 0.780 321 V N 2.622 122.449 119.914 -0.145 0.000 2.393 321 V HA -0.034 4.086 4.120 0.000 0.000 0.257 321 V C 0.955 176.960 176.094 -0.148 0.000 1.040 321 V CA 0.272 62.487 62.300 -0.141 0.000 1.097 321 V CB -1.136 30.612 31.823 -0.126 0.000 1.101 321 V HN -0.020 nan 8.190 nan 0.000 0.479 322 L N 5.182 126.306 121.223 -0.165 0.000 2.331 322 L HA 0.370 4.710 4.340 0.000 0.000 0.278 322 L C 1.264 178.060 176.870 -0.123 0.000 1.106 322 L CA -0.074 54.678 54.840 -0.146 0.000 0.824 322 L CB 1.125 43.084 42.059 -0.167 0.000 1.142 322 L HN 0.735 nan 8.230 nan 0.000 0.443 323 T N -3.795 110.695 114.554 -0.107 0.000 3.040 323 T HA 0.109 4.459 4.350 0.000 0.000 0.266 323 T C 0.303 174.945 174.700 -0.096 0.000 1.005 323 T CA -0.453 61.569 62.100 -0.129 0.000 0.906 323 T CB 0.216 68.989 68.868 -0.158 0.000 1.082 323 T HN 0.431 nan 8.240 nan 0.000 0.531 324 D N 2.152 122.522 120.400 -0.050 0.000 2.411 324 D HA 0.314 4.954 4.640 0.000 0.000 0.251 324 D C -0.468 175.822 176.300 -0.017 0.000 1.201 324 D CA -0.370 53.616 54.000 -0.023 0.000 0.996 324 D CB 0.791 41.599 40.800 0.012 0.000 1.101 324 D HN 0.254 nan 8.370 nan 0.000 0.504 325 N N 0.929 119.632 118.700 0.005 0.000 2.500 325 N HA 0.287 5.027 4.740 0.000 0.000 0.291 325 N C -3.001 172.531 175.510 0.036 0.000 1.092 325 N CA -1.389 51.672 53.050 0.019 0.000 0.890 325 N CB 2.086 40.591 38.487 0.030 0.000 1.466 325 N HN 0.055 nan 8.380 nan 0.000 0.507 326 P HA 0.310 nan 4.420 nan 0.000 0.273 326 P C -0.956 176.357 177.300 0.022 0.000 1.250 326 P CA -0.066 63.051 63.100 0.028 0.000 0.793 326 P CB 0.638 32.356 31.700 0.030 0.000 1.011 327 R N -0.653 119.856 120.500 0.016 0.000 2.663 327 R HA 0.590 4.930 4.340 0.000 0.000 0.267 327 R C -3.012 173.298 176.300 0.017 0.000 1.038 327 R CA -2.063 54.047 56.100 0.016 0.000 0.886 327 R CB 0.357 30.652 30.300 -0.008 0.000 1.249 327 R HN 0.191 nan 8.270 nan 0.000 0.463 328 P HA -0.025 nan 4.420 nan 0.000 0.270 328 P C -0.809 176.490 177.300 -0.003 0.000 1.223 328 P CA -0.310 62.812 63.100 0.036 0.000 0.785 328 P CB 0.455 32.214 31.700 0.097 0.000 0.923 329 N N 1.501 120.196 118.700 -0.008 0.000 2.454 329 N HA 0.011 4.751 4.740 0.000 0.000 0.254 329 N C -0.190 175.277 175.510 -0.072 0.000 1.228 329 N CA 0.211 53.239 53.050 -0.035 0.000 0.900 329 N CB 0.230 38.703 38.487 -0.023 0.000 1.089 329 N HN 0.395 nan 8.380 nan 0.000 0.449 330 D N 2.921 123.259 120.400 -0.104 0.000 2.487 330 D HA 0.046 4.686 4.640 0.000 0.000 0.243 330 D C -1.351 174.862 176.300 -0.146 0.000 1.154 330 D CA -0.407 53.495 54.000 -0.163 0.000 0.876 330 D CB 0.245 40.959 40.800 -0.144 0.000 1.161 330 D HN 0.357 nan 8.370 nan 0.000 0.478 331 P HA -0.008 nan 4.420 nan 0.000 0.296 331 P C 0.686 177.932 177.300 -0.090 0.000 1.295 331 P CA 0.001 63.032 63.100 -0.114 0.000 0.754 331 P CB 0.459 32.081 31.700 -0.130 0.000 1.311 332 T N -4.263 110.262 114.554 -0.048 0.000 3.015 332 T HA 0.250 4.600 4.350 0.000 0.000 0.250 332 T C 0.899 175.577 174.700 -0.037 0.000 1.057 332 T CA 0.054 62.129 62.100 -0.042 0.000 1.066 332 T CB -0.249 68.605 68.868 -0.023 0.000 0.959 332 T HN 0.144 nan 8.240 nan 0.000 0.488 336 K N -0.479 119.993 120.400 0.119 0.000 2.588 336 K HA 0.407 4.727 4.320 0.000 0.000 0.250 336 K C -0.349 176.303 176.600 0.087 0.000 0.972 336 K CA -0.625 55.726 56.287 0.106 0.000 0.821 336 K CB 1.790 34.357 32.500 0.111 0.000 1.249 336 K HN 0.533 nan 8.250 nan 0.000 0.442 337 c N 1.025 119.673 118.600 0.079 0.000 2.780 337 c HA 0.176 4.746 4.570 0.000 0.000 0.267 337 c C 1.151 175.341 174.090 0.166 0.000 1.266 337 c CA -0.335 56.071 56.329 0.127 0.000 1.709 337 c CB -0.464 42.100 42.510 0.088 0.000 1.975 337 c HN 0.717 nan 8.230 nan 0.000 0.582 338 N N 1.089 119.844 118.700 0.091 0.000 2.197 338 N HA 0.166 4.906 4.740 0.000 0.000 0.228 338 N C -1.285 174.244 175.510 0.032 0.000 1.212 338 N CA 0.391 53.510 53.050 0.115 0.000 0.883 338 N CB 0.637 39.162 38.487 0.062 0.000 1.107 338 N HN 0.603 nan 8.380 nan 0.000 0.519 339 D N -0.630 119.655 120.400 -0.192 0.000 2.602 339 D HA 0.278 4.918 4.640 0.000 0.000 0.236 339 D C -2.718 173.012 176.300 -0.950 0.000 1.209 339 D CA -1.205 52.531 54.000 -0.440 0.000 0.831 339 D CB 2.200 42.837 40.800 -0.273 0.000 1.478 339 D HN -0.148 nan 8.370 nan 0.000 0.438 340 P HA -0.098 nan 4.420 nan 0.000 0.266 340 P C -1.129 175.939 177.300 -0.386 0.000 1.193 340 P CA 0.124 62.782 63.100 -0.736 0.000 0.770 340 P CB 0.279 31.720 31.700 -0.432 0.000 0.836 341 Y N 5.351 125.488 120.300 -0.271 0.000 2.350 341 Y HA 0.280 4.830 4.550 0.000 0.000 0.340 341 Y C -1.820 173.997 175.900 -0.140 0.000 1.006 341 Y CA -2.410 55.589 58.100 -0.168 0.000 1.166 341 Y CB 0.789 39.188 38.460 -0.102 0.000 1.168 341 Y HN 0.270 nan 8.280 nan 0.000 0.502 342 P HA 0.256 nan 4.420 nan 0.000 0.271 342 P C -0.002 177.201 177.300 -0.162 0.000 1.220 342 P CA 0.756 63.646 63.100 -0.350 0.000 0.768 342 P CB 1.611 33.068 31.700 -0.406 0.000 0.848 343 G N 3.298 112.056 108.800 -0.070 0.000 4.444 343 G HA2 -0.111 3.850 3.960 0.000 0.000 0.158 343 G HA3 -0.111 3.850 3.960 0.000 0.000 0.158 343 G C -0.289 174.611 174.900 0.000 0.000 1.789 343 G CA -0.281 44.815 45.100 -0.007 0.000 0.886 343 G HN 0.637 nan 8.290 nan 0.000 0.284 344 N N 1.904 120.614 118.700 0.017 0.000 2.479 344 N HA 0.307 5.047 4.740 0.000 0.000 0.261 344 N C -0.882 174.638 175.510 0.017 0.000 0.979 344 N CA -0.225 52.836 53.050 0.018 0.000 0.930 344 N CB 0.733 39.236 38.487 0.027 0.000 1.172 344 N HN 0.742 nan 8.380 nan 0.000 0.499 345 N N 1.964 120.674 118.700 0.017 0.000 2.404 345 N HA 0.308 5.049 4.740 0.000 0.000 0.297 345 N C -0.574 174.974 175.510 0.062 0.000 1.163 345 N CA -0.534 52.538 53.050 0.036 0.000 0.864 345 N CB 1.013 39.515 38.487 0.025 0.000 1.247 345 N HN 0.391 nan 8.380 nan 0.000 0.510 346 N N -1.171 117.587 118.700 0.097 0.000 2.776 346 N HA -0.228 4.512 4.740 0.000 0.000 0.250 346 N C -1.692 173.847 175.510 0.048 0.000 1.112 346 N CA 0.909 54.007 53.050 0.079 0.000 0.733 346 N CB -1.077 37.453 38.487 0.072 0.000 1.097 346 N HN 0.752 nan 8.380 nan 0.000 0.558 347 N N -1.348 117.379 118.700 0.045 0.000 2.859 347 N HA 0.782 5.522 4.740 0.000 0.000 0.250 347 N C -0.608 174.930 175.510 0.046 0.000 1.341 347 N CA 0.348 53.425 53.050 0.045 0.000 0.881 347 N CB 1.559 40.071 38.487 0.041 0.000 1.516 347 N HN 0.226 nan 8.380 nan 0.000 0.503 348 G N -0.760 108.071 108.800 0.051 0.000 2.340 348 G HA2 0.516 4.476 3.960 0.000 0.000 0.299 348 G HA3 0.516 4.476 3.960 0.000 0.000 0.299 348 G C -2.047 172.879 174.900 0.043 0.000 1.291 348 G CA 0.017 45.142 45.100 0.042 0.000 0.841 348 G HN 0.865 nan 8.290 nan 0.000 0.500 349 V N 0.007 119.920 119.914 -0.002 0.000 2.891 349 V HA 0.669 4.789 4.120 0.000 0.000 0.304 349 V C -0.085 175.868 176.094 -0.235 0.000 1.171 349 V CA -0.841 61.423 62.300 -0.060 0.000 0.943 349 V CB 1.732 33.586 31.823 0.052 0.000 1.037 349 V HN 1.078 nan 8.190 nan 0.000 0.427 350 K N 3.868 123.890 120.400 -0.630 0.000 2.527 350 K HA 0.502 4.822 4.320 0.000 0.000 0.278 350 K C 0.067 176.520 176.600 -0.245 0.000 0.981 350 K CA 1.074 57.061 56.287 -0.500 0.000 1.009 350 K CB 0.595 32.610 32.500 -0.809 0.000 0.895 350 K HN 1.077 nan 8.250 nan 0.000 0.493 351 G N 2.080 110.822 108.800 -0.096 0.000 2.687 351 G HA2 0.610 4.570 3.960 0.000 0.000 0.291 351 G HA3 0.610 4.570 3.960 0.000 0.000 0.291 351 G C -1.623 173.318 174.900 0.068 0.000 1.420 351 G CA -0.836 44.262 45.100 -0.004 0.000 0.796 351 G HN 0.646 nan 8.290 nan 0.000 0.485 352 F N -1.071 118.827 119.950 -0.086 0.000 2.894 352 F HA 0.910 5.438 4.527 0.000 0.000 0.332 352 F C -0.316 175.424 175.800 -0.100 0.000 1.192 352 F CA -0.948 56.989 58.000 -0.104 0.000 0.980 352 F CB 1.747 40.666 39.000 -0.135 0.000 1.448 352 F HN 1.171 nan 8.300 nan 0.000 0.514 353 S N -0.853 114.719 115.700 -0.214 0.000 2.586 353 S HA 0.509 4.979 4.470 0.000 0.000 0.277 353 S C -2.350 172.190 174.600 -0.100 0.000 1.131 353 S CA -0.850 57.226 58.200 -0.207 0.000 0.848 353 S CB 0.723 63.847 63.200 -0.127 0.000 1.091 353 S HN 0.799 nan 8.310 nan 0.000 0.453 354 Y N 1.065 121.429 120.300 0.107 0.000 2.334 354 Y HA 0.570 5.120 4.550 0.000 0.000 0.336 354 Y C -0.261 175.710 175.900 0.118 0.000 0.960 354 Y CA -0.721 57.351 58.100 -0.046 0.000 1.164 354 Y CB 1.576 40.014 38.460 -0.038 0.000 1.155 354 Y HN 0.617 nan 8.280 nan 0.000 0.478 355 L N 4.340 125.747 121.223 0.306 0.000 2.283 355 L HA 0.332 4.673 4.340 0.000 0.000 0.281 355 L C -0.517 176.517 176.870 0.273 0.000 1.033 355 L CA -0.051 54.947 54.840 0.263 0.000 0.848 355 L CB 0.768 42.962 42.059 0.225 0.000 1.226 355 L HN 0.644 nan 8.230 nan 0.000 0.429 356 D N 2.501 123.027 120.400 0.209 0.000 3.256 356 D HA 0.358 4.998 4.640 0.000 0.000 0.332 356 D C 0.693 177.069 176.300 0.126 0.000 1.327 356 D CA 0.660 54.769 54.000 0.181 0.000 0.735 356 D CB 0.545 41.471 40.800 0.209 0.000 1.280 356 D HN 0.607 nan 8.370 nan 0.000 0.572 357 G N 0.419 109.277 108.800 0.097 0.000 2.565 357 G HA2 -0.371 3.589 3.960 0.000 0.000 0.295 357 G HA3 -0.371 3.589 3.960 0.000 0.000 0.295 357 G C 1.368 176.302 174.900 0.056 0.000 1.165 357 G CA 0.328 45.468 45.100 0.066 0.000 0.977 357 G HN 0.742 nan 8.290 nan 0.000 0.546 358 G N 0.405 109.237 108.800 0.052 0.000 2.462 358 G HA2 -0.067 3.893 3.960 0.000 0.000 0.220 358 G HA3 -0.067 3.893 3.960 0.000 0.000 0.220 358 G C 1.123 176.056 174.900 0.055 0.000 1.121 358 G CA 1.579 46.704 45.100 0.042 0.000 0.758 358 G HN 0.992 nan 8.290 nan 0.000 0.559 359 N N 0.441 119.198 118.700 0.096 0.000 2.920 359 N HA 0.209 4.949 4.740 0.000 0.000 0.310 359 N C -0.673 174.974 175.510 0.228 0.000 1.384 359 N CA -0.127 53.023 53.050 0.166 0.000 1.083 359 N CB 0.096 38.668 38.487 0.142 0.000 1.389 359 N HN -0.085 nan 8.380 nan 0.000 0.521 360 T N 0.299 114.936 114.554 0.138 0.000 2.795 360 T HA 0.348 4.698 4.350 0.000 0.000 0.282 360 T C -0.909 173.830 174.700 0.066 0.000 0.980 360 T CA -0.163 62.029 62.100 0.153 0.000 1.012 360 T CB 0.637 69.546 68.868 0.068 0.000 0.936 360 T HN 0.190 nan 8.240 nan 0.000 0.457 361 W N 3.132 124.514 121.300 0.136 0.000 2.739 361 W HA 0.647 5.307 4.660 0.000 0.000 0.331 361 W C -0.983 175.555 176.519 0.030 0.000 1.049 361 W CA -0.827 56.604 57.345 0.144 0.000 1.234 361 W CB 1.207 30.877 29.460 0.350 0.000 1.404 361 W HN 0.338 nan 8.180 nan 0.000 0.477 362 L N 3.075 124.324 121.223 0.044 0.000 2.354 362 L HA 0.920 5.260 4.340 0.000 0.000 0.269 362 L C 0.453 177.155 176.870 -0.281 0.000 1.005 362 L CA -1.157 53.585 54.840 -0.163 0.000 0.819 362 L CB 1.503 43.458 42.059 -0.174 0.000 1.311 362 L HN 0.548 nan 8.230 nan 0.000 0.423 363 G N 1.612 110.074 108.800 -0.564 0.000 2.420 363 G HA2 0.819 4.779 3.960 0.000 0.000 0.331 363 G HA3 0.819 4.779 3.960 0.000 0.000 0.331 363 G C -0.955 173.592 174.900 -0.589 0.000 1.168 363 G CA -0.543 44.179 45.100 -0.629 0.000 0.936 363 G HN 0.773 nan 8.290 nan 0.000 0.479 364 R N -0.782 119.262 120.500 -0.760 0.000 2.663 364 R HA 0.657 4.997 4.340 0.000 0.000 0.267 364 R C -0.051 175.818 176.300 -0.718 0.000 1.038 364 R CA -0.825 54.922 56.100 -0.589 0.000 0.886 364 R CB 0.417 30.518 30.300 -0.331 0.000 1.249 364 R HN 0.648 nan 8.270 nan 0.000 0.463 365 T N -1.001 113.331 114.554 -0.371 0.000 2.802 365 T HA 0.268 4.618 4.350 0.000 0.000 0.305 365 T C 1.152 175.769 174.700 -0.137 0.000 1.053 365 T CA -0.568 61.432 62.100 -0.167 0.000 1.058 365 T CB 0.448 69.327 68.868 0.018 0.000 0.988 365 T HN 0.579 nan 8.240 nan 0.000 0.539 366 I N 0.275 120.808 120.570 -0.061 0.000 2.494 366 I HA 0.031 4.201 4.170 0.000 0.000 0.250 366 I C 1.883 177.983 176.117 -0.027 0.000 1.112 366 I CA 0.194 61.462 61.300 -0.053 0.000 1.438 366 I CB -0.277 37.708 38.000 -0.025 0.000 1.111 366 I HN 0.664 nan 8.210 nan 0.000 0.431 367 S N 2.213 117.918 115.700 0.007 0.000 2.537 367 S HA 0.073 4.543 4.470 0.000 0.000 0.286 367 S C 1.361 175.969 174.600 0.012 0.000 1.299 367 S CA -0.426 57.785 58.200 0.020 0.000 1.067 367 S CB 0.428 63.664 63.200 0.059 0.000 0.864 367 S HN 0.334 nan 8.310 nan 0.000 0.494 368 I N 2.295 122.868 120.570 0.005 0.000 3.001 368 I HA 0.149 4.319 4.170 0.000 0.000 0.268 368 I C 1.421 177.549 176.117 0.018 0.000 1.267 368 I CA 1.104 62.404 61.300 0.001 0.000 1.472 368 I CB -0.541 37.456 38.000 -0.004 0.000 1.089 368 I HN 0.582 nan 8.210 nan 0.000 0.468 369 A N 0.134 122.974 122.820 0.033 0.000 2.312 369 A HA 0.451 4.771 4.320 0.000 0.000 0.215 369 A C 0.847 178.471 177.584 0.066 0.000 1.256 369 A CA -0.013 52.050 52.037 0.043 0.000 0.966 369 A CB 0.309 19.333 19.000 0.040 0.000 1.053 369 A HN 0.371 nan 8.150 nan 0.000 0.510 370 S N -0.587 115.171 115.700 0.096 0.000 2.595 370 S HA 0.514 4.984 4.470 0.000 0.000 0.281 370 S C -0.591 174.120 174.600 0.186 0.000 1.117 370 S CA -0.782 57.508 58.200 0.150 0.000 0.873 370 S CB 1.424 64.769 63.200 0.242 0.000 1.108 370 S HN 0.346 nan 8.310 nan 0.000 0.477 371 R N 2.101 122.728 120.500 0.212 0.000 2.893 371 R HA 0.335 4.675 4.340 0.000 0.000 0.243 371 R C -0.338 176.206 176.300 0.406 0.000 1.481 371 R CA -0.141 56.105 56.100 0.245 0.000 1.250 371 R CB -0.208 30.208 30.300 0.192 0.000 1.213 371 R HN 0.649 nan 8.270 nan 0.000 0.609 372 S N -0.034 115.860 115.700 0.323 0.000 2.541 372 S HA 0.795 5.265 4.470 0.000 0.000 0.280 372 S C 0.026 174.714 174.600 0.147 0.000 1.112 372 S CA -0.494 57.861 58.200 0.258 0.000 0.925 372 S CB 2.205 65.465 63.200 0.099 0.000 1.067 372 S HN 0.691 nan 8.310 nan 0.000 0.479 373 G N 0.613 109.493 108.800 0.132 0.000 2.757 373 G HA2 0.029 3.989 3.960 0.000 0.000 0.686 373 G HA3 0.029 3.989 3.960 0.000 0.000 0.686 373 G C -1.248 173.772 174.900 0.200 0.000 1.452 373 G CA -0.446 44.729 45.100 0.125 0.000 0.922 373 G HN 1.495 nan 8.290 nan 0.000 0.588 374 Y N 1.065 121.410 120.300 0.075 0.000 2.479 374 Y HA 0.577 5.127 4.550 0.000 0.000 0.338 374 Y C -0.049 175.875 175.900 0.040 0.000 1.055 374 Y CA -0.255 57.877 58.100 0.054 0.000 1.023 374 Y CB 1.732 40.248 38.460 0.093 0.000 1.287 374 Y HN 0.996 nan 8.280 nan 0.000 0.447 375 E N 4.730 124.725 120.200 -0.341 0.000 2.408 375 E HA 0.632 4.982 4.350 0.000 0.000 0.275 375 E C -1.705 174.777 176.600 -0.198 0.000 0.935 375 E CA -1.319 55.014 56.400 -0.112 0.000 0.775 375 E CB 2.555 32.210 29.700 -0.075 0.000 1.277 375 E HN 0.314 nan 8.360 nan 0.000 0.455 376 M N 2.262 121.865 119.600 0.005 0.000 2.253 376 M HA 0.472 4.952 4.480 0.000 0.000 0.314 376 M C -1.292 175.181 176.300 0.289 0.000 1.019 376 M CA -0.571 54.792 55.300 0.105 0.000 0.932 376 M CB 1.156 33.804 32.600 0.079 0.000 1.606 376 M HN 0.612 nan 8.290 nan 0.000 0.430 377 L N 2.304 123.578 121.223 0.085 0.000 2.386 377 L HA 0.579 4.920 4.340 0.000 0.000 0.271 377 L C -0.150 176.386 176.870 -0.557 0.000 0.993 377 L CA -0.833 53.892 54.840 -0.192 0.000 0.819 377 L CB 2.737 44.696 42.059 -0.166 0.000 1.294 377 L HN 0.619 nan 8.230 nan 0.000 0.414 378 K N 2.476 122.299 120.400 -0.962 0.000 2.234 378 K HA 0.570 4.890 4.320 0.000 0.000 0.277 378 K C -1.428 174.867 176.600 -0.508 0.000 1.038 378 K CA -0.401 55.192 56.287 -1.157 0.000 0.888 378 K CB 1.289 32.998 32.500 -1.319 0.000 1.091 378 K HN 0.410 nan 8.250 nan 0.000 0.467 379 V N 7.220 126.926 119.914 -0.346 0.000 2.380 379 V HA 0.259 4.379 4.120 0.000 0.000 0.272 379 V C -2.392 173.623 176.094 -0.132 0.000 1.011 379 V CA -2.024 60.159 62.300 -0.194 0.000 0.826 379 V CB 1.121 32.852 31.823 -0.154 0.000 1.040 379 V HN 0.841 nan 8.190 nan 0.000 0.441 380 P HA 0.131 nan 4.420 nan 0.000 0.265 380 P C 0.413 177.697 177.300 -0.027 0.000 1.193 380 P CA 0.373 63.442 63.100 -0.051 0.000 0.765 380 P CB 0.126 31.802 31.700 -0.040 0.000 0.823 381 N N 1.020 119.719 118.700 -0.001 0.000 2.710 381 N HA -0.277 4.463 4.740 0.000 0.000 0.249 381 N C 1.039 176.551 175.510 0.003 0.000 1.059 381 N CA 0.619 53.675 53.050 0.010 0.000 0.720 381 N CB -1.162 37.330 38.487 0.009 0.000 0.983 381 N HN 0.486 nan 8.380 nan 0.000 0.544 382 A N -0.210 122.607 122.820 -0.005 0.000 1.917 382 A HA -0.183 4.137 4.320 0.000 0.000 0.219 382 A C 2.104 179.690 177.584 0.004 0.000 1.182 382 A CA 1.749 53.778 52.037 -0.014 0.000 0.633 382 A CB -0.345 18.641 19.000 -0.024 0.000 0.819 382 A HN 0.387 nan 8.150 nan 0.000 0.448 383 L N 0.286 121.522 121.223 0.022 0.000 2.017 383 L HA -0.120 4.220 4.340 0.000 0.000 0.208 383 L C 2.536 179.425 176.870 0.032 0.000 1.073 383 L CA 2.930 57.789 54.840 0.032 0.000 0.745 383 L CB -0.731 41.355 42.059 0.044 0.000 0.894 383 L HN 0.547 nan 8.230 nan 0.000 0.432 384 T N -4.138 110.432 114.554 0.027 0.000 3.086 384 T HA 0.096 4.446 4.350 0.000 0.000 0.250 384 T C 0.355 175.066 174.700 0.018 0.000 1.074 384 T CA 0.062 62.177 62.100 0.025 0.000 0.988 384 T CB -0.305 68.578 68.868 0.025 0.000 0.988 384 T HN 0.298 nan 8.240 nan 0.000 0.530 385 D N 2.488 122.894 120.400 0.011 0.000 2.425 385 D HA 0.226 4.866 4.640 0.000 0.000 0.240 385 D C 0.015 176.315 176.300 0.000 0.000 1.080 385 D CA -0.823 53.179 54.000 0.004 0.000 0.836 385 D CB 1.282 42.079 40.800 -0.004 0.000 1.125 385 D HN 0.142 nan 8.370 nan 0.000 0.525 386 D N 2.770 123.173 120.400 0.003 0.000 2.346 386 D HA -0.008 4.632 4.640 0.000 0.000 0.248 386 D C 0.802 177.095 176.300 -0.012 0.000 1.173 386 D CA -0.015 53.986 54.000 0.002 0.000 0.878 386 D CB 0.176 40.984 40.800 0.014 0.000 0.919 386 D HN 0.175 nan 8.370 nan 0.000 0.513 387 R N -0.432 120.057 120.500 -0.019 0.000 2.549 387 R HA 0.156 4.496 4.340 0.000 0.000 0.399 387 R C -0.540 175.739 176.300 -0.035 0.000 0.964 387 R CA -0.135 55.949 56.100 -0.026 0.000 1.173 387 R CB 0.414 30.704 30.300 -0.017 0.000 1.535 387 R HN -0.005 nan 8.270 nan 0.000 0.551 388 S N 1.570 117.246 115.700 -0.040 0.000 2.423 388 S HA 0.300 4.770 4.470 0.000 0.000 0.302 388 S C -0.101 174.460 174.600 -0.066 0.000 1.143 388 S CA -0.505 57.665 58.200 -0.049 0.000 1.080 388 S CB 0.760 63.932 63.200 -0.046 0.000 1.081 388 S HN -0.082 nan 8.310 nan 0.000 0.522 389 K N 3.367 123.728 120.400 -0.064 0.000 2.095 389 K HA 0.523 4.843 4.320 0.000 0.000 0.252 389 K C -2.293 174.254 176.600 -0.087 0.000 0.977 389 K CA -2.450 53.793 56.287 -0.074 0.000 0.900 389 K CB 0.349 32.813 32.500 -0.060 0.000 1.060 389 K HN 0.316 nan 8.250 nan 0.000 0.449 390 P HA 0.101 nan 4.420 nan 0.000 0.272 390 P C -0.071 177.163 177.300 -0.111 0.000 1.230 390 P CA 0.042 63.062 63.100 -0.133 0.000 0.788 390 P CB 0.552 32.169 31.700 -0.138 0.000 0.949 391 T N -3.256 111.216 114.554 -0.137 0.000 3.058 391 T HA 0.225 4.575 4.350 0.000 0.000 0.278 391 T C 0.447 175.117 174.700 -0.049 0.000 0.974 391 T CA -0.152 61.900 62.100 -0.079 0.000 0.893 391 T CB 0.555 69.387 68.868 -0.060 0.000 1.138 391 T HN 0.562 nan 8.240 nan 0.000 0.529 395 Q N -0.772 119.266 119.800 0.397 0.000 2.403 395 Q HA 0.464 4.804 4.340 0.000 0.000 0.267 395 Q C -1.512 174.656 176.000 0.280 0.000 0.991 395 Q CA -0.539 55.490 55.803 0.376 0.000 0.906 395 Q CB 2.482 31.517 28.738 0.496 0.000 1.422 395 Q HN 0.598 nan 8.270 nan 0.000 0.400 396 T N 3.467 118.178 114.554 0.262 0.000 2.795 396 T HA 0.407 4.757 4.350 0.000 0.000 0.282 396 T C 0.892 175.777 174.700 0.308 0.000 0.980 396 T CA -0.435 61.804 62.100 0.232 0.000 1.012 396 T CB 0.670 69.651 68.868 0.189 0.000 0.936 396 T HN 0.402 nan 8.240 nan 0.000 0.457 397 I N 1.916 122.677 120.570 0.318 0.000 3.136 397 I HA 0.224 4.394 4.170 0.000 0.000 0.262 397 I C 0.504 176.843 176.117 0.370 0.000 1.132 397 I CA 0.604 62.149 61.300 0.408 0.000 1.450 397 I CB 0.027 38.302 38.000 0.458 0.000 1.315 397 I HN 0.298 nan 8.210 nan 0.000 0.460 398 V N 2.945 123.037 119.914 0.297 0.000 2.588 398 V HA 0.384 4.504 4.120 0.000 0.000 0.304 398 V C 0.156 176.338 176.094 0.147 0.000 1.042 398 V CA -0.690 61.743 62.300 0.221 0.000 0.877 398 V CB 2.835 34.810 31.823 0.253 0.000 0.996 398 V HN 0.070 nan 8.190 nan 0.000 0.425 399 L N 2.813 124.082 121.223 0.077 0.000 2.476 399 L HA 0.163 4.503 4.340 0.000 0.000 0.264 399 L C 1.686 178.564 176.870 0.013 0.000 1.224 399 L CA 0.038 54.901 54.840 0.038 0.000 0.821 399 L CB 0.198 42.257 42.059 0.001 0.000 1.101 399 L HN 0.750 nan 8.230 nan 0.000 0.488 400 N N -0.006 118.690 118.700 -0.006 0.000 2.381 400 N HA -0.147 4.593 4.740 0.000 0.000 0.182 400 N C 1.438 176.883 175.510 -0.109 0.000 1.025 400 N CA 1.348 54.378 53.050 -0.034 0.000 0.888 400 N CB 0.088 38.559 38.487 -0.027 0.000 0.965 400 N HN 0.763 nan 8.380 nan 0.000 0.438 401 T N -3.684 110.796 114.554 -0.123 0.000 3.215 401 T HA 0.088 4.438 4.350 0.000 0.000 0.254 401 T C 0.163 174.696 174.700 -0.279 0.000 1.149 401 T CA 0.016 61.996 62.100 -0.200 0.000 1.042 401 T CB 0.030 68.816 68.868 -0.137 0.000 0.966 401 T HN -0.048 nan 8.240 nan 0.000 0.534 402 D N -0.407 119.859 120.400 -0.223 0.000 2.450 402 D HA 0.427 5.067 4.640 0.000 0.000 0.238 402 D C -1.083 175.135 176.300 -0.137 0.000 1.020 402 D CA -0.702 53.177 54.000 -0.201 0.000 1.010 402 D CB 1.684 42.455 40.800 -0.049 0.000 1.342 402 D HN 0.340 nan 8.370 nan 0.000 0.530 403 W N 0.328 121.660 121.300 0.054 0.000 2.516 403 W HA 0.355 5.015 4.660 0.000 0.000 0.343 403 W C 0.903 177.479 176.519 0.094 0.000 1.094 403 W CA -0.404 56.979 57.345 0.063 0.000 1.250 403 W CB 1.392 30.878 29.460 0.043 0.000 1.308 403 W HN 0.314 nan 8.180 nan 0.000 0.588 404 S N 0.704 116.648 115.700 0.406 0.000 4.094 404 S HA 0.972 5.442 4.470 0.000 0.000 0.236 404 S C 0.135 174.888 174.600 0.254 0.000 1.056 404 S CA -0.106 58.273 58.200 0.298 0.000 1.564 404 S CB 1.289 64.694 63.200 0.341 0.000 1.097 404 S HN 0.962 nan 8.310 nan 0.000 0.734 405 G N -0.480 108.477 108.800 0.261 0.000 2.534 405 G HA2 0.299 4.259 3.960 0.000 0.000 0.142 405 G HA3 0.299 4.259 3.960 0.000 0.000 0.142 405 G C -1.785 173.330 174.900 0.358 0.000 1.178 405 G CA -0.797 44.472 45.100 0.283 0.000 1.037 405 G HN 0.520 nan 8.290 nan 0.000 0.474 406 Y N 1.916 122.283 120.300 0.111 0.000 2.578 406 Y HA 0.483 5.033 4.550 0.000 0.000 0.339 406 Y C 1.293 177.194 175.900 0.001 0.000 1.231 406 Y CA -0.061 58.103 58.100 0.105 0.000 1.461 406 Y CB 0.918 39.475 38.460 0.163 0.000 1.323 406 Y HN 0.728 nan 8.280 nan 0.000 0.590 407 S N 0.265 115.946 115.700 -0.031 0.000 2.627 407 S HA 0.982 5.452 4.470 0.000 0.000 0.283 407 S C -0.323 174.070 174.600 -0.345 0.000 1.127 407 S CA -0.480 57.527 58.200 -0.321 0.000 0.863 407 S CB 2.335 65.499 63.200 -0.062 0.000 1.121 407 S HN 0.989 nan 8.310 nan 0.000 0.479 408 G N 0.273 108.629 108.800 -0.740 0.000 2.623 408 G HA2 0.602 4.562 3.960 0.000 0.000 0.290 408 G HA3 0.602 4.562 3.960 0.000 0.000 0.290 408 G C -1.129 173.545 174.900 -0.376 0.000 1.437 408 G CA -0.519 44.440 45.100 -0.235 0.000 0.798 408 G HN 1.214 nan 8.290 nan 0.000 0.488 409 S N -0.849 114.772 115.700 -0.131 0.000 2.578 409 S HA 0.881 5.351 4.470 0.000 0.000 0.283 409 S C -0.602 174.118 174.600 0.200 0.000 1.195 409 S CA -0.614 57.520 58.200 -0.110 0.000 1.050 409 S CB 1.328 64.445 63.200 -0.138 0.000 1.012 409 S HN 1.679 nan 8.310 nan 0.000 0.511 410 F N -0.583 119.429 119.950 0.102 0.000 2.686 410 F HA 0.820 5.347 4.527 0.000 0.000 0.311 410 F C -0.823 175.017 175.800 0.067 0.000 1.128 410 F CA -1.235 56.817 58.000 0.088 0.000 0.946 410 F CB 1.051 40.096 39.000 0.075 0.000 1.336 410 F HN 0.568 nan 8.300 nan 0.000 0.457 411 M N -0.782 118.972 119.600 0.256 0.000 2.492 411 M HA 0.134 4.614 4.480 0.000 0.000 0.526 411 M C -0.572 175.834 176.300 0.177 0.000 2.145 411 M CA -0.314 55.027 55.300 0.069 0.000 0.677 411 M CB 0.415 32.988 32.600 -0.045 0.000 3.933 411 M HN 0.838 nan 8.290 nan 0.000 0.554 412 W N 1.367 122.747 121.300 0.134 0.000 6.030 412 W HA -0.190 4.471 4.660 0.000 0.000 0.354 412 W C 0.123 176.701 176.519 0.097 0.000 1.207 412 W CA 0.752 58.159 57.345 0.103 0.000 0.989 412 W CB -2.021 27.465 29.460 0.043 0.000 2.271 412 W HN 0.588 nan 8.180 nan 0.000 1.678 413 A N 0.862 123.837 122.820 0.258 0.000 2.354 413 A HA 0.364 4.684 4.320 0.000 0.000 0.281 413 A C 0.546 178.203 177.584 0.122 0.000 1.174 413 A CA -0.271 51.878 52.037 0.186 0.000 0.828 413 A CB 0.194 19.297 19.000 0.172 0.000 1.099 413 A HN 0.257 nan 8.150 nan 0.000 0.516 414 E N 1.503 121.762 120.200 0.098 0.000 2.415 414 E HA 0.368 4.718 4.350 0.000 0.000 0.260 414 E C 0.651 177.263 176.600 0.021 0.000 1.016 414 E CA 0.765 57.196 56.400 0.053 0.000 0.924 414 E CB 0.538 30.269 29.700 0.052 0.000 0.961 414 E HN 0.837 nan 8.360 nan 0.000 0.459 415 G N 2.173 110.963 108.800 -0.016 0.000 2.490 415 G HA2 0.057 4.017 3.960 0.000 0.000 0.308 415 G HA3 0.057 4.017 3.960 0.000 0.000 0.308 415 G C -0.190 174.663 174.900 -0.079 0.000 1.286 415 G CA -0.529 44.546 45.100 -0.043 0.000 0.825 415 G HN 0.343 nan 8.290 nan 0.000 0.479 416 E N -1.135 119.011 120.200 -0.090 0.000 2.415 416 E HA 0.187 4.537 4.350 0.000 0.000 0.197 416 E C 0.831 177.330 176.600 -0.168 0.000 1.007 416 E CA 0.961 57.299 56.400 -0.103 0.000 0.890 416 E CB 0.383 30.040 29.700 -0.071 0.000 0.891 416 E HN 0.720 nan 8.360 nan 0.000 0.496 417 c N -1.691 116.791 118.600 -0.197 0.000 3.320 417 c HA 0.573 5.143 4.570 0.000 0.000 0.335 417 c C -1.070 172.878 174.090 -0.236 0.000 1.430 417 c CA -1.338 54.837 56.329 -0.257 0.000 1.271 417 c CB 0.208 42.639 42.510 -0.132 0.000 1.609 417 c HN 0.033 nan 8.230 nan 0.000 0.457 418 Y N 0.894 121.172 120.300 -0.037 0.000 2.350 418 Y HA 0.622 5.172 4.550 0.000 0.000 0.340 418 Y C 0.894 176.732 175.900 -0.102 0.000 1.006 418 Y CA -0.064 58.008 58.100 -0.048 0.000 1.166 418 Y CB 0.443 38.899 38.460 -0.007 0.000 1.168 418 Y HN 0.728 nan 8.280 nan 0.000 0.502 419 R N 2.696 123.229 120.500 0.054 0.000 2.421 419 R HA 0.480 4.820 4.340 0.000 0.000 0.305 419 R C -0.666 175.514 176.300 -0.200 0.000 1.039 419 R CA 0.049 56.097 56.100 -0.086 0.000 1.003 419 R CB 0.045 30.320 30.300 -0.040 0.000 0.959 419 R HN 0.739 nan 8.270 nan 0.000 0.427 420 A N 4.664 127.256 122.820 -0.380 0.000 2.274 420 A HA 0.509 4.829 4.320 0.000 0.000 0.309 420 A C -0.642 176.688 177.584 -0.424 0.000 1.226 420 A CA -0.627 51.042 52.037 -0.614 0.000 0.853 420 A CB 0.342 18.686 19.000 -1.093 0.000 1.146 420 A HN 0.840 nan 8.150 nan 0.000 0.518 421 c N 1.434 119.753 118.600 -0.468 0.000 2.779 421 c HA 0.934 5.504 4.570 0.000 0.000 0.314 421 c C -0.527 173.198 174.090 -0.610 0.000 1.231 421 c CA -0.743 55.188 56.329 -0.664 0.000 1.652 421 c CB 0.723 42.327 42.510 -1.509 0.000 2.198 421 c HN 0.914 nan 8.230 nan 0.000 0.483 422 F N -0.199 119.297 119.950 -0.757 0.000 2.662 422 F HA 0.826 5.353 4.527 0.000 0.000 0.312 422 F C -1.151 174.486 175.800 -0.272 0.000 1.113 422 F CA -1.268 56.285 58.000 -0.745 0.000 0.951 422 F CB 0.936 39.208 39.000 -1.214 0.000 1.344 422 F HN 0.716 nan 8.300 nan 0.000 0.462 423 Y N -0.224 120.064 120.300 -0.020 0.000 2.536 423 Y HA 0.882 5.433 4.550 0.000 0.000 0.347 423 Y C -1.938 173.995 175.900 0.054 0.000 1.000 423 Y CA -1.986 56.108 58.100 -0.009 0.000 1.051 423 Y CB 1.635 40.121 38.460 0.043 0.000 1.259 423 Y HN 0.593 nan 8.280 nan 0.000 0.468 424 V N 2.461 122.385 119.914 0.017 0.000 2.531 424 V HA 0.287 4.407 4.120 0.000 0.000 0.301 424 V C -0.422 175.734 176.094 0.104 0.000 1.034 424 V CA -1.030 61.211 62.300 -0.098 0.000 0.865 424 V CB 1.484 33.167 31.823 -0.234 0.000 0.995 424 V HN 0.913 nan 8.190 nan 0.000 0.424 425 E N 4.578 124.883 120.200 0.175 0.000 2.338 425 E HA 0.425 4.775 4.350 0.000 0.000 0.272 425 E C -1.349 175.338 176.600 0.146 0.000 1.029 425 E CA -0.445 56.073 56.400 0.196 0.000 0.872 425 E CB 0.937 30.791 29.700 0.256 0.000 1.015 425 E HN 0.632 nan 8.360 nan 0.000 0.417 426 L N 6.684 127.985 121.223 0.131 0.000 2.366 426 L HA 0.392 4.732 4.340 0.000 0.000 0.266 426 L C -0.222 176.726 176.870 0.131 0.000 1.010 426 L CA -0.610 54.322 54.840 0.153 0.000 0.879 426 L CB 0.835 42.987 42.059 0.156 0.000 1.228 426 L HN 0.544 nan 8.230 nan 0.000 0.439 427 I N 3.545 124.176 120.570 0.102 0.000 2.648 427 I HA 0.203 4.373 4.170 0.000 0.000 0.284 427 I C 0.166 176.286 176.117 0.005 0.000 1.153 427 I CA -0.028 61.283 61.300 0.019 0.000 1.426 427 I CB 0.247 38.206 38.000 -0.068 0.000 1.381 427 I HN 0.489 nan 8.210 nan 0.000 0.571 428 R N 4.372 124.887 120.500 0.025 0.000 2.621 428 R HA 0.765 5.105 4.340 0.000 0.000 0.284 428 R C -0.052 176.218 176.300 -0.049 0.000 0.998 428 R CA -0.594 55.516 56.100 0.017 0.000 0.895 428 R CB 1.611 32.017 30.300 0.176 0.000 1.195 428 R HN 0.966 nan 8.270 nan 0.000 0.450 429 G N 1.825 110.446 108.800 -0.298 0.000 2.255 429 G HA2 -0.121 3.839 3.960 0.000 0.000 0.216 429 G HA3 -0.121 3.839 3.960 0.000 0.000 0.216 429 G C -1.160 173.499 174.900 -0.402 0.000 1.307 429 G CA -1.026 43.785 45.100 -0.482 0.000 1.162 429 G HN 0.413 nan 8.290 nan 0.000 0.494 430 R N 1.598 121.886 120.500 -0.353 0.000 2.543 430 R HA 0.338 4.678 4.340 0.000 0.000 0.277 430 R C -1.203 174.941 176.300 -0.260 0.000 1.074 430 R CA -0.643 55.277 56.100 -0.301 0.000 1.076 430 R CB 1.225 31.369 30.300 -0.259 0.000 0.993 430 R HN 0.387 nan 8.270 nan 0.000 0.459 431 P HA 0.003 nan 4.420 nan 0.000 0.238 431 P C 0.166 177.313 177.300 -0.255 0.000 1.183 431 P CA 0.691 63.648 63.100 -0.239 0.000 0.813 431 P CB 0.468 32.059 31.700 -0.181 0.000 0.944 432 K N 0.536 120.745 120.400 -0.319 0.000 2.288 432 K HA 0.015 4.335 4.320 0.000 0.000 0.201 432 K C 0.573 177.077 176.600 -0.159 0.000 1.048 432 K CA 0.819 56.953 56.287 -0.255 0.000 0.956 432 K CB 0.158 32.372 32.500 -0.477 0.000 0.746 432 K HN 0.389 nan 8.250 nan 0.000 0.461 433 E N 2.039 122.096 120.200 -0.237 0.000 3.167 433 E HA 0.002 4.352 4.350 0.000 0.000 0.212 433 E C -0.379 176.016 176.600 -0.342 0.000 1.143 433 E CA -0.167 56.103 56.400 -0.216 0.000 1.002 433 E CB 0.550 30.119 29.700 -0.219 0.000 1.315 433 E HN 0.177 nan 8.360 nan 0.000 0.422 434 D N 0.809 121.018 120.400 -0.319 0.000 2.328 434 D HA -0.079 4.561 4.640 0.000 0.000 0.226 434 D C 1.109 177.102 176.300 -0.512 0.000 1.066 434 D CA 0.008 53.749 54.000 -0.432 0.000 0.861 434 D CB 0.251 40.824 40.800 -0.379 0.000 0.912 434 D HN 0.089 nan 8.370 nan 0.000 0.521 435 K N 0.089 120.260 120.400 -0.383 0.000 2.442 435 K HA -0.009 4.311 4.320 0.000 0.000 0.198 435 K C 0.786 177.166 176.600 -0.367 0.000 1.042 435 K CA 0.413 56.507 56.287 -0.322 0.000 0.958 435 K CB 0.280 32.665 32.500 -0.191 0.000 0.766 435 K HN 0.249 nan 8.250 nan 0.000 0.474 436 V N -3.842 115.761 119.914 -0.519 0.000 2.919 436 V HA 0.339 4.459 4.120 0.000 0.000 0.316 436 V C -0.377 175.352 176.094 -0.608 0.000 1.077 436 V CA -1.000 60.975 62.300 -0.542 0.000 0.977 436 V CB 1.195 32.401 31.823 -1.028 0.000 1.039 436 V HN 0.160 nan 8.190 nan 0.000 0.441 437 W N 1.395 122.521 121.300 -0.290 0.000 3.239 437 W HA 0.426 5.086 4.660 0.000 0.000 0.368 437 W C 0.306 176.776 176.519 -0.082 0.000 1.154 437 W CA -0.638 56.615 57.345 -0.153 0.000 1.860 437 W CB 0.299 29.735 29.460 -0.040 0.000 1.094 437 W HN 0.783 nan 8.180 nan 0.000 0.643 438 W N 0.067 121.390 121.300 0.038 0.000 2.706 438 W HA 0.761 5.421 4.660 0.000 0.000 0.346 438 W C -0.613 175.856 176.519 -0.084 0.000 1.071 438 W CA -1.132 56.207 57.345 -0.010 0.000 1.206 438 W CB 0.304 29.750 29.460 -0.024 0.000 1.413 438 W HN -0.477 nan 8.180 nan 0.000 0.542 439 T N 1.606 116.320 114.554 0.267 0.000 2.945 439 T HA 0.563 4.913 4.350 0.000 0.000 0.286 439 T C -0.721 174.161 174.700 0.302 0.000 1.025 439 T CA -0.244 61.955 62.100 0.164 0.000 1.039 439 T CB 2.059 70.928 68.868 0.002 0.000 1.068 439 T HN 0.526 nan 8.240 nan 0.000 0.497 440 S N 0.351 116.199 115.700 0.245 0.000 2.694 440 S HA 0.655 5.126 4.470 0.000 0.000 0.273 440 S C -1.927 172.721 174.600 0.080 0.000 1.180 440 S CA -0.803 57.462 58.200 0.110 0.000 0.864 440 S CB 0.950 64.136 63.200 -0.024 0.000 1.198 440 S HN 1.104 nan 8.310 nan 0.000 0.499 441 N N -0.826 117.896 118.700 0.037 0.000 3.185 441 N HA 0.612 5.352 4.740 0.000 0.000 0.238 441 N C -1.038 174.504 175.510 0.053 0.000 1.451 441 N CA -0.412 52.673 53.050 0.058 0.000 0.888 441 N CB 1.296 39.812 38.487 0.048 0.000 1.413 441 N HN 0.707 nan 8.380 nan 0.000 0.511 442 S N -0.281 115.468 115.700 0.081 0.000 2.837 442 S HA 0.794 5.265 4.470 0.000 0.000 0.314 442 S C -0.796 173.847 174.600 0.073 0.000 1.098 442 S CA -0.787 57.466 58.200 0.088 0.000 0.903 442 S CB 0.836 64.100 63.200 0.107 0.000 1.310 442 S HN 0.579 nan 8.310 nan 0.000 0.581 443 I N 0.540 121.137 120.570 0.046 0.000 2.802 443 I HA 0.568 4.739 4.170 0.000 0.000 0.298 443 I C -1.432 174.675 176.117 -0.016 0.000 1.176 443 I CA -1.119 60.151 61.300 -0.050 0.000 1.025 443 I CB 2.432 40.220 38.000 -0.353 0.000 1.243 443 I HN 0.594 nan 8.210 nan 0.000 0.424 444 V N 1.840 121.742 119.914 -0.021 0.000 2.823 444 V HA 0.836 4.956 4.120 0.000 0.000 0.312 444 V C -0.381 175.654 176.094 -0.098 0.000 1.072 444 V CA -0.617 61.655 62.300 -0.046 0.000 0.937 444 V CB 1.663 33.463 31.823 -0.038 0.000 1.013 444 V HN 0.849 nan 8.190 nan 0.000 0.430 445 S N 2.873 118.496 115.700 -0.127 0.000 2.564 445 S HA 0.930 5.400 4.470 0.000 0.000 0.274 445 S C -0.927 173.481 174.600 -0.320 0.000 1.124 445 S CA -0.826 57.282 58.200 -0.155 0.000 0.869 445 S CB 2.170 65.538 63.200 0.279 0.000 1.105 445 S HN 0.598 nan 8.310 nan 0.000 0.472 446 M N 1.096 120.258 119.600 -0.730 0.000 2.644 446 M HA 0.727 5.207 4.480 0.000 0.000 0.304 446 M C -1.193 174.779 176.300 -0.547 0.000 1.215 446 M CA -0.032 54.886 55.300 -0.636 0.000 0.871 446 M CB 2.113 34.264 32.600 -0.748 0.000 1.740 446 M HN 0.988 nan 8.290 nan 0.000 0.464 447 c N -0.477 117.821 118.600 -0.504 0.000 3.108 447 c HA 0.904 5.474 4.570 0.000 0.000 0.321 447 c C -0.261 173.618 174.090 -0.351 0.000 1.357 447 c CA -0.879 55.187 56.329 -0.438 0.000 1.562 447 c CB 2.232 44.461 42.510 -0.469 0.000 2.003 447 c HN 0.899 nan 8.230 nan 0.000 0.460 448 S N 0.646 116.105 115.700 -0.402 0.000 2.617 448 S HA 0.728 5.198 4.470 0.000 0.000 0.283 448 S C -0.540 173.893 174.600 -0.278 0.000 1.189 448 S CA -0.270 57.525 58.200 -0.676 0.000 1.036 448 S CB 1.520 64.052 63.200 -1.113 0.000 1.014 448 S HN 0.962 nan 8.310 nan 0.000 0.522 449 S N 0.269 115.775 115.700 -0.323 0.000 2.566 449 S HA 0.563 5.033 4.470 0.000 0.000 0.298 449 S C 0.890 175.302 174.600 -0.313 0.000 1.083 449 S CA -0.075 58.011 58.200 -0.190 0.000 0.978 449 S CB 1.355 64.509 63.200 -0.076 0.000 1.073 449 S HN 1.027 nan 8.310 nan 0.000 0.491 450 T N -0.084 114.335 114.554 -0.224 0.000 3.051 450 T HA 0.254 4.604 4.350 0.000 0.000 0.255 450 T C 0.486 175.080 174.700 -0.178 0.000 1.085 450 T CA 0.043 62.010 62.100 -0.223 0.000 1.109 450 T CB -0.190 68.600 68.868 -0.131 0.000 0.921 450 T HN 0.540 nan 8.240 nan 0.000 0.488 451 E N 1.049 121.193 120.200 -0.094 0.000 2.409 451 E HA 0.230 4.580 4.350 0.000 0.000 0.257 451 E C -1.038 175.569 176.600 0.012 0.000 1.150 451 E CA -0.216 56.206 56.400 0.037 0.000 0.942 451 E CB 0.375 30.097 29.700 0.036 0.000 0.979 451 E HN 0.362 nan 8.360 nan 0.000 0.447 452 F N 1.716 121.674 119.950 0.013 0.000 2.359 452 F HA 0.222 4.749 4.527 0.000 0.000 0.355 452 F C 0.355 176.188 175.800 0.055 0.000 1.132 452 F CA -0.284 57.739 58.000 0.038 0.000 1.246 452 F CB -0.085 38.947 39.000 0.055 0.000 1.569 452 F HN 0.062 nan 8.300 nan 0.000 0.561 453 L N 1.246 122.566 121.223 0.163 0.000 2.472 453 L HA 0.393 4.733 4.340 0.000 0.000 0.260 453 L C 1.307 178.288 176.870 0.186 0.000 1.209 453 L CA -0.457 54.477 54.840 0.155 0.000 0.817 453 L CB 0.202 42.342 42.059 0.134 0.000 1.106 453 L HN 0.520 nan 8.230 nan 0.000 0.479 454 G N 0.475 109.371 108.800 0.160 0.000 2.594 454 G HA2 0.349 4.309 3.960 0.000 0.000 0.243 454 G HA3 0.349 4.309 3.960 0.000 0.000 0.243 454 G C -0.694 174.336 174.900 0.218 0.000 1.229 454 G CA -0.501 44.694 45.100 0.157 0.000 0.843 454 G HN 0.692 nan 8.290 nan 0.000 0.578 455 Q N -0.559 119.381 119.800 0.233 0.000 2.266 455 Q HA 0.567 4.907 4.340 0.000 0.000 0.261 455 Q C -1.239 174.974 176.000 0.356 0.000 0.985 455 Q CA -1.028 54.972 55.803 0.328 0.000 0.873 455 Q CB 2.329 31.257 28.738 0.317 0.000 1.306 455 Q HN 0.532 nan 8.270 nan 0.000 0.447 456 W N 1.978 123.427 121.300 0.248 0.000 2.958 456 W HA 0.458 5.118 4.660 0.000 0.000 0.339 456 W C -1.369 175.132 176.519 -0.030 0.000 1.174 456 W CA -1.430 55.916 57.345 0.001 0.000 1.064 456 W CB 1.762 31.077 29.460 -0.242 0.000 1.471 456 W HN 0.945 nan 8.180 nan 0.000 0.599 457 N N 0.297 118.882 118.700 -0.191 0.000 2.295 457 N HA 0.482 5.222 4.740 0.000 0.000 0.293 457 N C -1.940 173.198 175.510 -0.621 0.000 1.040 457 N CA -0.665 52.290 53.050 -0.158 0.000 0.840 457 N CB 1.324 39.798 38.487 -0.021 0.000 1.468 457 N HN 0.239 nan 8.380 nan 0.000 0.478 458 W N 1.994 123.219 121.300 -0.125 0.000 2.406 458 W HA 0.409 5.069 4.660 0.000 0.000 0.308 458 W C -2.404 174.074 176.519 -0.069 0.000 0.965 458 W CA -1.784 55.470 57.345 -0.151 0.000 1.589 458 W CB 0.976 30.404 29.460 -0.055 0.000 1.417 458 W HN 0.372 nan 8.180 nan 0.000 0.415 459 P HA -0.023 nan 4.420 nan 0.000 0.271 459 P C 0.796 178.146 177.300 0.083 0.000 1.216 459 P CA 0.212 63.329 63.100 0.029 0.000 0.776 459 P CB 1.446 33.117 31.700 -0.048 0.000 0.881 460 D N 3.015 123.483 120.400 0.113 0.000 2.127 460 D HA -0.188 4.452 4.640 0.000 0.000 0.190 460 D C 1.442 177.810 176.300 0.112 0.000 1.000 460 D CA 2.896 56.974 54.000 0.130 0.000 0.839 460 D CB -0.503 40.389 40.800 0.153 0.000 0.955 460 D HN 0.610 nan 8.370 nan 0.000 0.446 461 G N -1.071 107.787 108.800 0.096 0.000 2.218 461 G HA2 -0.086 3.874 3.960 0.000 0.000 0.216 461 G HA3 -0.086 3.874 3.960 0.000 0.000 0.216 461 G C 0.397 175.364 174.900 0.113 0.000 0.994 461 G CA 0.436 45.585 45.100 0.081 0.000 0.637 461 G HN 0.803 nan 8.290 nan 0.000 0.505 462 A N 0.493 123.408 122.820 0.159 0.000 2.304 462 A HA 0.662 4.982 4.320 0.000 0.000 0.271 462 A C 0.380 178.053 177.584 0.149 0.000 1.091 462 A CA -0.070 52.101 52.037 0.223 0.000 0.812 462 A CB 0.455 19.671 19.000 0.360 0.000 1.056 462 A HN 0.275 nan 8.150 nan 0.000 0.489 463 K N 2.581 123.039 120.400 0.097 0.000 2.292 463 K HA 0.251 4.571 4.320 0.000 0.000 0.270 463 K C 0.103 176.742 176.600 0.064 0.000 1.062 463 K CA -0.653 55.569 56.287 -0.109 0.000 0.916 463 K CB 1.224 33.368 32.500 -0.593 0.000 1.166 463 K HN 0.570 nan 8.250 nan 0.000 0.458 464 I N 2.017 122.633 120.570 0.077 0.000 2.908 464 I HA -0.199 3.971 4.170 0.000 0.000 0.271 464 I C 1.338 177.553 176.117 0.164 0.000 1.275 464 I CA 1.466 62.827 61.300 0.101 0.000 1.446 464 I CB -0.349 37.613 38.000 -0.063 0.000 1.092 464 I HN 0.610 nan 8.210 nan 0.000 0.482 465 E N -0.845 119.384 120.200 0.049 0.000 2.474 465 E HA -0.085 4.265 4.350 0.000 0.000 0.194 465 E C 0.736 177.430 176.600 0.158 0.000 1.041 465 E CA 0.181 56.612 56.400 0.052 0.000 0.874 465 E CB 0.286 29.964 29.700 -0.036 0.000 0.914 465 E HN 0.446 nan 8.360 nan 0.000 0.498 466 Y N -1.380 119.027 120.300 0.179 0.000 2.493 466 Y HA 0.135 4.685 4.550 0.000 0.000 0.275 466 Y C 0.777 176.594 175.900 -0.137 0.000 1.183 466 Y CA -0.265 57.820 58.100 -0.025 0.000 1.258 466 Y CB -0.154 38.196 38.460 -0.184 0.000 1.108 466 Y HN 0.011 nan 8.280 nan 0.000 0.521 467 F N -0.985 119.111 119.950 0.244 0.000 2.678 467 F HA 0.282 4.809 4.527 0.000 0.000 0.305 467 F C 0.529 176.439 175.800 0.183 0.000 1.090 467 F CA -0.228 57.916 58.000 0.239 0.000 1.272 467 F CB 0.178 39.377 39.000 0.332 0.000 1.060 467 F HN -0.185 nan 8.300 nan 0.000 0.576 468 L N 0.000 121.395 121.223 0.286 0.000 2.949 468 L HA 0.000 4.340 4.340 0.000 0.000 0.249 468 L CA 0.000 54.954 54.840 0.190 0.000 0.813 468 L CB 0.000 42.144 42.059 0.142 0.000 0.961 468 L HN 0.000 nan 8.230 nan 0.000 0.502