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 2b8h_1_B DATA FIRST_RESID 82 DATA SEQUENCE REFNNLTKGL cTINSWHIYG KDNAVRIGED SDVLVTREPY VSCDPDECRF DATA SEQUENCE YALSQGTTIR GKHSNGTIHD RSQYRDLISW PLSSPPTVYN SRVECIGWSS DATA SEQUENCE TScHDGRARM SICISGPNNN ASAVIWYNRR PVTEINTWAR NILRTQESEc DATA SEQUENCE VcQNGVcPVV FTDGSATGPA ETRIYYFKEG KILKWEPLTG TAKHIEEcSc DATA SEQUENCE YGEQAGVTcT cRDNWQGSNR PVIQIDPVAM THTSQYIcSP VLTDNPRPND DATA SEQUENCE PTVGKcNDPY PGNNNNGVKG FSYLDGGNTW LGRTISVASR SGYEMLKVPN DATA SEQUENCE ALTDDRSKPT QGQTIVLNTD WSGYSGSFMD YWAEGEcYRA 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 82 R HA 0.000 nan 4.340 nan 0.000 0.208 82 R C 0.000 176.264 176.300 -0.060 0.000 0.893 82 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 82 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 83 E N 0.780 120.986 120.200 0.010 0.000 2.202 83 E HA 0.256 4.606 4.350 -0.000 0.000 0.272 83 E C -0.964 175.700 176.600 0.108 0.000 0.951 83 E CA -0.563 55.845 56.400 0.013 0.000 0.813 83 E CB 1.042 30.799 29.700 0.096 0.000 1.151 83 E HN -0.097 nan 8.360 nan 0.000 0.398 84 F N 1.629 121.685 119.950 0.178 0.000 2.572 84 F HA -0.010 4.517 4.527 -0.000 0.000 0.370 84 F C 1.311 177.239 175.800 0.213 0.000 1.103 84 F CA -0.077 58.047 58.000 0.207 0.000 1.286 84 F CB -0.025 39.068 39.000 0.155 0.000 1.105 84 F HN 0.290 nan 8.300 nan 0.000 0.583 85 N N 2.679 121.670 118.700 0.485 0.000 2.513 85 N HA 0.067 4.807 4.740 -0.000 0.000 0.268 85 N C -0.833 174.773 175.510 0.160 0.000 1.180 85 N CA -0.016 53.209 53.050 0.292 0.000 0.948 85 N CB 0.198 38.804 38.487 0.198 0.000 1.083 85 N HN 0.394 nan 8.380 nan 0.000 0.455 86 N N 2.464 121.239 118.700 0.124 0.000 2.417 86 N HA 0.306 5.046 4.740 -0.000 0.000 0.300 86 N C -0.736 174.834 175.510 0.100 0.000 1.102 86 N CA -0.435 52.669 53.050 0.090 0.000 0.886 86 N CB 1.138 39.685 38.487 0.100 0.000 1.203 86 N HN 0.443 nan 8.380 nan 0.000 0.496 87 L N 1.687 122.966 121.223 0.095 0.000 2.395 87 L HA 0.177 4.517 4.340 -0.000 0.000 0.268 87 L C 1.302 178.302 176.870 0.217 0.000 1.223 87 L CA -0.090 54.874 54.840 0.207 0.000 1.093 87 L CB -0.557 41.571 42.059 0.116 0.000 1.349 87 L HN 0.674 nan 8.230 nan 0.000 0.427 88 T N -2.548 112.125 114.554 0.197 0.000 3.069 88 T HA 0.212 4.562 4.350 -0.000 0.000 0.252 88 T C 0.631 175.302 174.700 -0.047 0.000 1.053 88 T CA -0.199 61.939 62.100 0.063 0.000 0.964 88 T CB 0.207 69.100 68.868 0.042 0.000 1.005 88 T HN 0.309 nan 8.240 nan 0.000 0.532 89 K N 0.340 120.628 120.400 -0.188 0.000 2.340 89 K HA 0.680 5.000 4.320 -0.000 0.000 0.244 89 K C 0.249 176.718 176.600 -0.218 0.000 0.973 89 K CA -1.142 54.895 56.287 -0.416 0.000 0.828 89 K CB 2.054 33.924 32.500 -1.049 0.000 1.226 89 K HN 0.171 nan 8.250 nan 0.000 0.437 90 G N 0.693 109.410 108.800 -0.137 0.000 2.537 90 G HA2 0.446 4.406 3.960 -0.000 0.000 0.297 90 G HA3 0.446 4.406 3.960 -0.000 0.000 0.297 90 G C -0.456 174.449 174.900 0.008 0.000 1.310 90 G CA -0.869 44.236 45.100 0.009 0.000 1.027 90 G HN 0.339 nan 8.290 nan 0.000 0.505 91 L N -0.220 121.047 121.223 0.073 0.000 2.371 91 L HA 0.216 4.556 4.340 -0.000 0.000 0.272 91 L C 0.415 177.256 176.870 -0.049 0.000 1.124 91 L CA -0.802 54.057 54.840 0.032 0.000 0.816 91 L CB 0.928 43.007 42.059 0.034 0.000 1.129 91 L HN 0.404 nan 8.230 nan 0.000 0.448 92 c N 0.893 119.430 118.600 -0.105 0.000 2.700 92 c HA 0.086 4.656 4.570 -0.000 0.000 0.397 92 c C 1.081 175.082 174.090 -0.148 0.000 1.301 92 c CA -0.620 55.631 56.329 -0.130 0.000 2.219 92 c CB -0.164 42.247 42.510 -0.165 0.000 2.699 92 c HN 0.691 nan 8.230 nan 0.000 0.669 93 T N 2.947 117.425 114.554 -0.127 0.000 2.853 93 T HA 0.198 4.548 4.350 -0.000 0.000 0.298 93 T C 0.034 174.594 174.700 -0.233 0.000 0.978 93 T CA 0.504 62.531 62.100 -0.121 0.000 1.152 93 T CB -0.195 68.626 68.868 -0.079 0.000 0.914 93 T HN 0.374 nan 8.240 nan 0.000 0.539 94 I N 4.493 124.919 120.570 -0.239 0.000 2.291 94 I HA 0.231 4.401 4.170 -0.000 0.000 0.290 94 I C 0.886 176.809 176.117 -0.324 0.000 1.050 94 I CA -0.468 60.516 61.300 -0.527 0.000 1.245 94 I CB 0.695 38.198 38.000 -0.827 0.000 1.405 94 I HN 0.553 nan 8.210 nan 0.000 0.478 95 N N 3.493 121.889 118.700 -0.508 0.000 2.250 95 N HA 0.096 4.836 4.740 -0.000 0.000 0.190 95 N C 0.067 175.289 175.510 -0.481 0.000 1.116 95 N CA 0.181 52.883 53.050 -0.579 0.000 0.881 95 N CB 0.705 38.434 38.487 -1.264 0.000 1.006 95 N HN 0.738 nan 8.380 nan 0.000 0.491 96 S N -1.487 113.830 115.700 -0.638 0.000 2.660 96 S HA 0.502 4.972 4.470 -0.000 0.000 0.264 96 S C -2.216 171.881 174.600 -0.838 0.000 1.131 96 S CA -1.066 56.830 58.200 -0.506 0.000 0.846 96 S CB 0.813 63.952 63.200 -0.102 0.000 1.151 96 S HN 0.121 nan 8.310 nan 0.000 0.486 97 W N 1.057 122.262 121.300 -0.158 0.000 2.702 97 W HA 0.705 5.365 4.660 -0.000 0.000 0.331 97 W C -0.196 176.320 176.519 -0.005 0.000 1.049 97 W CA -0.272 56.985 57.345 -0.147 0.000 1.230 97 W CB 1.278 30.704 29.460 -0.057 0.000 1.408 97 W HN 1.024 nan 8.180 nan 0.000 0.492 98 H N 0.230 119.397 119.070 0.162 0.000 2.569 98 H HA 0.627 5.183 4.556 -0.000 0.000 0.357 98 H C -0.635 174.748 175.328 0.091 0.000 1.153 98 H CA -1.424 54.706 56.048 0.135 0.000 1.193 98 H CB 1.127 30.930 29.762 0.069 0.000 1.602 98 H HN 0.374 nan 8.280 nan 0.000 0.523 99 I N 3.493 124.198 120.570 0.224 0.000 2.752 99 I HA -0.077 4.093 4.170 -0.000 0.000 0.289 99 I C -0.180 176.055 176.117 0.197 0.000 1.197 99 I CA 0.614 61.898 61.300 -0.027 0.000 1.432 99 I CB -0.255 37.599 38.000 -0.243 0.000 1.359 99 I HN 0.799 nan 8.210 nan 0.000 0.571 100 Y N 6.610 126.865 120.300 -0.075 0.000 2.678 100 Y HA 0.558 5.108 4.550 -0.000 0.000 0.274 100 Y C 0.803 176.701 175.900 -0.003 0.000 1.114 100 Y CA 0.722 58.837 58.100 0.026 0.000 1.274 100 Y CB 0.177 38.639 38.460 0.003 0.000 1.438 100 Y HN 0.506 nan 8.280 nan 0.000 0.493 101 G N 0.801 109.602 108.800 0.001 0.000 2.733 101 G HA2 0.504 4.464 3.960 -0.000 0.000 0.297 101 G HA3 0.504 4.464 3.960 -0.000 0.000 0.297 101 G C -2.028 172.957 174.900 0.143 0.000 1.422 101 G CA -0.843 44.252 45.100 -0.009 0.000 0.942 101 G HN 0.001 nan 8.290 nan 0.000 0.510 102 K N 0.624 121.114 120.400 0.150 0.000 2.553 102 K HA 0.285 4.605 4.320 -0.000 0.000 0.250 102 K C -0.453 176.309 176.600 0.269 0.000 0.953 102 K CA -0.641 55.754 56.287 0.181 0.000 0.800 102 K CB 1.890 34.424 32.500 0.057 0.000 1.243 102 K HN 0.562 nan 8.250 nan 0.000 0.435 103 D N 2.497 123.109 120.400 0.354 0.000 2.366 103 D HA -0.040 4.600 4.640 -0.000 0.000 0.205 103 D C -0.163 176.257 176.300 0.200 0.000 1.022 103 D CA 0.201 54.405 54.000 0.339 0.000 0.868 103 D CB 0.091 41.210 40.800 0.532 0.000 0.953 103 D HN 0.625 nan 8.370 nan 0.000 0.514 104 N N 0.244 119.045 118.700 0.168 0.000 2.725 104 N HA -0.218 4.521 4.740 -0.000 0.000 0.249 104 N C 1.068 176.643 175.510 0.108 0.000 1.103 104 N CA 0.760 53.892 53.050 0.137 0.000 0.707 104 N CB -1.325 37.241 38.487 0.131 0.000 1.043 104 N HN 0.458 nan 8.380 nan 0.000 0.553 105 A N -0.077 122.797 122.820 0.091 0.000 1.908 105 A HA -0.109 4.210 4.320 -0.000 0.000 0.218 105 A C 2.205 179.799 177.584 0.017 0.000 1.181 105 A CA 2.075 54.126 52.037 0.023 0.000 0.627 105 A CB -0.296 18.689 19.000 -0.025 0.000 0.818 105 A HN 0.203 nan 8.150 nan 0.000 0.445 106 V N -0.341 119.607 119.914 0.057 0.000 2.379 106 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 106 V C 2.562 178.808 176.094 0.253 0.000 1.044 106 V CA 2.006 64.362 62.300 0.093 0.000 1.036 106 V CB -0.857 31.028 31.823 0.104 0.000 0.664 106 V HN 0.507 nan 8.190 nan 0.000 0.453 107 R N -0.081 120.549 120.500 0.216 0.000 2.094 107 R HA -0.172 4.168 4.340 -0.000 0.000 0.239 107 R C 2.245 178.625 176.300 0.134 0.000 1.137 107 R CA 2.086 58.310 56.100 0.205 0.000 0.943 107 R CB -0.503 29.892 30.300 0.158 0.000 0.850 107 R HN 0.429 nan 8.270 nan 0.000 0.433 108 I N -0.410 120.214 120.570 0.090 0.000 2.252 108 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 108 I C 2.438 178.566 176.117 0.019 0.000 1.102 108 I CA 1.328 62.653 61.300 0.041 0.000 1.385 108 I CB -0.504 37.513 38.000 0.029 0.000 1.064 108 I HN 0.331 nan 8.210 nan 0.000 0.414 109 G N 0.062 108.879 108.800 0.028 0.000 2.535 109 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 109 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 109 G C 1.523 176.452 174.900 0.049 0.000 1.122 109 G CA 0.269 45.372 45.100 0.004 0.000 0.769 109 G HN 0.318 nan 8.290 nan 0.000 0.549 110 E N 0.791 121.024 120.200 0.055 0.000 2.333 110 E HA -0.146 4.204 4.350 -0.000 0.000 0.198 110 E C 0.393 176.872 176.600 -0.203 0.000 1.007 110 E CA 1.129 57.369 56.400 -0.266 0.000 0.845 110 E CB 0.050 29.466 29.700 -0.473 0.000 0.766 110 E HN 0.461 nan 8.360 nan 0.000 0.507 111 D N -0.426 119.912 120.400 -0.104 0.000 3.118 111 D HA 0.090 4.730 4.640 -0.000 0.000 0.352 111 D C -1.389 174.884 176.300 -0.046 0.000 1.498 111 D CA 0.078 54.026 54.000 -0.086 0.000 0.759 111 D CB 0.109 40.847 40.800 -0.103 0.000 1.251 111 D HN 0.058 nan 8.370 nan 0.000 0.504 112 S N -1.199 114.479 115.700 -0.037 0.000 2.611 112 S HA 0.395 4.865 4.470 -0.000 0.000 0.268 112 S C -1.419 173.153 174.600 -0.048 0.000 1.156 112 S CA -1.012 57.177 58.200 -0.019 0.000 0.817 112 S CB 1.252 64.448 63.200 -0.007 0.000 1.122 112 S HN -0.125 nan 8.310 nan 0.000 0.466 113 D N 1.547 121.917 120.400 -0.050 0.000 2.631 113 D HA 0.414 5.054 4.640 -0.000 0.000 0.227 113 D C -0.523 175.623 176.300 -0.257 0.000 1.146 113 D CA 0.072 53.980 54.000 -0.155 0.000 1.009 113 D CB 0.570 41.258 40.800 -0.188 0.000 1.057 113 D HN 0.387 nan 8.370 nan 0.000 0.509 114 V N 2.097 121.883 119.914 -0.213 0.000 2.427 114 V HA 0.239 4.359 4.120 -0.000 0.000 0.286 114 V C 0.719 176.648 176.094 -0.275 0.000 1.034 114 V CA -0.856 61.289 62.300 -0.259 0.000 0.893 114 V CB 1.760 33.458 31.823 -0.208 0.000 0.982 114 V HN 0.261 nan 8.190 nan 0.000 0.452 115 L N 4.848 125.878 121.223 -0.322 0.000 2.416 115 L HA 0.222 4.562 4.340 -0.000 0.000 0.272 115 L C 0.108 176.818 176.870 -0.267 0.000 1.161 115 L CA -0.196 54.475 54.840 -0.283 0.000 0.845 115 L CB 0.947 42.825 42.059 -0.301 0.000 1.119 115 L HN 0.378 nan 8.230 nan 0.000 0.464 116 V N 2.843 122.627 119.914 -0.216 0.000 2.599 116 V HA 0.127 4.247 4.120 -0.000 0.000 0.300 116 V C 0.689 176.704 176.094 -0.131 0.000 1.034 116 V CA 0.246 62.436 62.300 -0.182 0.000 1.115 116 V CB 0.679 32.426 31.823 -0.126 0.000 0.934 116 V HN 0.998 nan 8.190 nan 0.000 0.485 117 T N 3.666 118.156 114.554 -0.108 0.000 2.838 117 T HA 0.824 5.173 4.350 -0.000 0.000 0.292 117 T C -0.612 174.074 174.700 -0.023 0.000 1.113 117 T CA -1.024 61.041 62.100 -0.060 0.000 1.008 117 T CB 2.709 71.533 68.868 -0.074 0.000 1.259 117 T HN 0.607 nan 8.240 nan 0.000 0.520 118 R N -0.636 119.863 120.500 -0.001 0.000 2.756 118 R HA 0.431 4.771 4.340 -0.000 0.000 0.273 118 R C -1.229 175.074 176.300 0.004 0.000 1.030 118 R CA -0.809 55.277 56.100 -0.023 0.000 0.887 118 R CB 1.090 31.351 30.300 -0.065 0.000 1.274 118 R HN 0.893 nan 8.270 nan 0.000 0.461 119 E N 0.193 120.365 120.200 -0.047 0.000 2.230 119 E HA -0.154 4.196 4.350 -0.000 0.000 0.206 119 E C -2.487 174.222 176.600 0.183 0.000 1.309 119 E CA 0.527 56.974 56.400 0.078 0.000 0.697 119 E CB -1.182 28.602 29.700 0.139 0.000 1.146 119 E HN 0.250 nan 8.360 nan 0.000 0.363 120 P HA 0.277 nan 4.420 nan 0.000 0.276 120 P C -0.526 176.607 177.300 -0.278 0.000 1.252 120 P CA -0.140 62.911 63.100 -0.082 0.000 0.802 120 P CB 0.685 32.292 31.700 -0.155 0.000 1.035 121 Y N -2.365 117.521 120.300 -0.691 0.000 2.914 121 Y HA 0.707 5.257 4.550 -0.000 0.000 0.327 121 Y C -1.653 173.830 175.900 -0.696 0.000 1.440 121 Y CA -1.298 56.125 58.100 -1.128 0.000 1.086 121 Y CB 0.147 38.238 38.460 -0.615 0.000 1.544 121 Y HN 0.131 nan 8.280 nan 0.000 0.442 122 V N 0.676 120.353 119.914 -0.395 0.000 2.841 122 V HA 0.778 4.898 4.120 -0.000 0.000 0.310 122 V C -0.870 175.037 176.094 -0.313 0.000 1.090 122 V CA -0.467 61.552 62.300 -0.468 0.000 0.930 122 V CB 1.507 32.638 31.823 -1.154 0.000 1.014 122 V HN 0.882 nan 8.190 nan 0.000 0.425 123 S N 1.702 117.325 115.700 -0.128 0.000 2.533 123 S HA 0.614 5.084 4.470 -0.000 0.000 0.271 123 S C -0.937 173.758 174.600 0.158 0.000 1.143 123 S CA -0.362 57.842 58.200 0.007 0.000 0.891 123 S CB 1.406 64.472 63.200 -0.223 0.000 1.105 123 S HN 0.857 nan 8.310 nan 0.000 0.468 124 C N 3.307 122.767 119.300 0.266 0.000 2.358 124 C HA 0.685 5.145 4.460 -0.000 0.000 0.342 124 C C 0.018 175.065 174.990 0.096 0.000 1.234 124 C CA -0.713 58.453 59.018 0.247 0.000 1.969 124 C CB 0.414 28.402 27.740 0.413 0.000 2.346 124 C HN 0.838 nan 8.230 nan 0.000 0.525 125 D N 2.103 122.392 120.400 -0.186 0.000 2.387 125 D HA 0.313 4.952 4.640 -0.000 0.000 0.255 125 D C -1.669 174.072 176.300 -0.933 0.000 1.081 125 D CA -1.760 51.795 54.000 -0.742 0.000 0.994 125 D CB 0.347 40.861 40.800 -0.476 0.000 1.127 125 D HN 0.173 nan 8.370 nan 0.000 0.513 126 P HA -0.116 nan 4.420 nan 0.000 0.220 126 P C 0.119 177.215 177.300 -0.340 0.000 1.144 126 P CA 1.280 63.789 63.100 -0.984 0.000 0.800 126 P CB 0.200 31.378 31.700 -0.871 0.000 0.772 127 D N -2.988 117.235 120.400 -0.295 0.000 2.500 127 D HA 0.134 4.774 4.640 -0.000 0.000 0.217 127 D C 0.147 176.389 176.300 -0.097 0.000 1.159 127 D CA -0.063 53.852 54.000 -0.141 0.000 0.828 127 D CB 0.200 40.924 40.800 -0.128 0.000 1.039 127 D HN 0.132 nan 8.370 nan 0.000 0.512 128 E N -0.828 119.311 120.200 -0.102 0.000 2.388 128 E HA 0.347 4.697 4.350 -0.000 0.000 0.282 128 E C -2.015 174.567 176.600 -0.031 0.000 1.026 128 E CA -0.849 55.510 56.400 -0.069 0.000 0.820 128 E CB 1.932 31.575 29.700 -0.094 0.000 1.226 128 E HN 0.108 nan 8.360 nan 0.000 0.432 129 C N 3.784 123.077 119.300 -0.012 0.000 2.417 129 C HA 0.788 5.248 4.460 -0.000 0.000 0.324 129 C C -0.695 174.228 174.990 -0.112 0.000 1.240 129 C CA -0.269 58.763 59.018 0.022 0.000 1.632 129 C CB 0.138 27.972 27.740 0.156 0.000 2.241 129 C HN 0.766 nan 8.230 nan 0.000 0.499 130 R N 3.360 123.797 120.500 -0.105 0.000 2.854 130 R HA 0.653 4.993 4.340 -0.000 0.000 0.271 130 R C -1.322 174.793 176.300 -0.309 0.000 0.994 130 R CA -0.603 55.308 56.100 -0.314 0.000 0.945 130 R CB 1.320 31.391 30.300 -0.382 0.000 1.194 130 R HN 0.529 nan 8.270 nan 0.000 0.476 131 F N 1.163 120.556 119.950 -0.928 0.000 2.375 131 F HA 0.391 4.918 4.527 -0.000 0.000 0.333 131 F C -0.156 174.714 175.800 -1.551 0.000 1.104 131 F CA -0.805 56.453 58.000 -1.236 0.000 1.149 131 F CB 0.636 38.629 39.000 -1.678 0.000 1.190 131 F HN 0.302 nan 8.300 nan 0.000 0.533 132 Y N 0.341 119.997 120.300 -1.073 0.000 2.512 132 Y HA 0.722 5.271 4.550 -0.000 0.000 0.348 132 Y C -0.084 175.440 175.900 -0.626 0.000 0.990 132 Y CA -0.978 56.566 58.100 -0.926 0.000 1.033 132 Y CB 2.047 39.643 38.460 -1.440 0.000 1.259 132 Y HN 0.702 nan 8.280 nan 0.000 0.461 133 A N 1.301 124.089 122.820 -0.053 0.000 2.515 133 A HA 0.678 4.998 4.320 -0.000 0.000 0.292 133 A C -2.318 175.333 177.584 0.113 0.000 1.065 133 A CA -0.924 51.163 52.037 0.084 0.000 0.641 133 A CB 0.902 20.034 19.000 0.221 0.000 1.306 133 A HN 0.638 nan 8.150 nan 0.000 0.441 134 L N 1.854 123.144 121.223 0.111 0.000 2.255 134 L HA 0.453 4.793 4.340 -0.000 0.000 0.289 134 L C 0.910 177.811 176.870 0.052 0.000 1.046 134 L CA -0.344 54.551 54.840 0.093 0.000 0.816 134 L CB 1.304 43.438 42.059 0.125 0.000 1.197 134 L HN 0.729 nan 8.230 nan 0.000 0.427 135 S N 1.829 117.542 115.700 0.022 0.000 2.584 135 S HA 0.063 4.533 4.470 -0.000 0.000 0.270 135 S C 0.822 175.435 174.600 0.022 0.000 1.346 135 S CA -0.250 57.940 58.200 -0.017 0.000 1.018 135 S CB 0.764 63.936 63.200 -0.048 0.000 0.899 135 S HN 0.636 nan 8.310 nan 0.000 0.542 136 Q N 1.623 121.428 119.800 0.009 0.000 2.219 136 Q HA 0.190 4.530 4.340 -0.000 0.000 0.209 136 Q C 1.042 177.083 176.000 0.068 0.000 0.854 136 Q CA 0.546 56.384 55.803 0.059 0.000 0.960 136 Q CB 0.623 29.393 28.738 0.054 0.000 1.116 136 Q HN 1.143 nan 8.270 nan 0.000 0.500 137 G N 2.008 110.818 108.800 0.016 0.000 2.225 137 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.264 137 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.264 137 G C 0.011 174.870 174.900 -0.068 0.000 1.060 137 G CA 0.953 46.050 45.100 -0.005 0.000 0.833 137 G HN 0.343 nan 8.290 nan 0.000 0.498 138 T N -1.242 113.267 114.554 -0.075 0.000 2.907 138 T HA 0.647 4.997 4.350 -0.000 0.000 0.344 138 T C 0.323 174.960 174.700 -0.104 0.000 1.675 138 T CA 0.914 62.972 62.100 -0.070 0.000 1.076 138 T CB 0.931 69.798 68.868 -0.001 0.000 1.483 138 T HN 1.406 nan 8.240 nan 0.000 0.487 139 T N 1.731 116.222 114.554 -0.106 0.000 2.816 139 T HA 0.501 4.850 4.350 -0.000 0.000 0.282 139 T C 1.898 176.500 174.700 -0.165 0.000 0.993 139 T CA -0.658 61.353 62.100 -0.148 0.000 0.994 139 T CB 0.380 69.169 68.868 -0.132 0.000 1.025 139 T HN 0.545 nan 8.240 nan 0.000 0.529 140 I N 0.122 120.546 120.570 -0.245 0.000 2.252 140 I HA -0.075 4.095 4.170 -0.000 0.000 0.245 140 I C 2.811 178.768 176.117 -0.268 0.000 1.102 140 I CA 0.829 61.873 61.300 -0.426 0.000 1.385 140 I CB -0.313 37.320 38.000 -0.612 0.000 1.064 140 I HN 0.480 nan 8.210 nan 0.000 0.414 141 R N 1.406 121.854 120.500 -0.085 0.000 2.276 141 R HA 0.106 4.446 4.340 -0.000 0.000 0.203 141 R C 0.889 177.204 176.300 0.025 0.000 1.017 141 R CA 0.173 56.291 56.100 0.029 0.000 1.010 141 R CB -0.806 29.508 30.300 0.023 0.000 0.900 141 R HN 0.311 nan 8.270 nan 0.000 0.469 142 G N 0.361 109.155 108.800 -0.009 0.000 2.527 142 G HA2 0.042 4.002 3.960 -0.000 0.000 0.248 142 G HA3 0.042 4.002 3.960 -0.000 0.000 0.248 142 G C 0.541 175.450 174.900 0.016 0.000 1.231 142 G CA -0.471 44.636 45.100 0.013 0.000 0.838 142 G HN 0.067 nan 8.290 nan 0.000 0.570 143 K N -0.072 120.305 120.400 -0.039 0.000 2.152 143 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 143 K C 1.756 178.250 176.600 -0.177 0.000 1.048 143 K CA 1.330 57.544 56.287 -0.123 0.000 0.933 143 K CB -0.077 32.293 32.500 -0.217 0.000 0.721 143 K HN 0.679 nan 8.250 nan 0.000 0.447 144 H N -0.378 118.674 119.070 -0.030 0.000 2.567 144 H HA -0.028 4.528 4.556 -0.000 0.000 0.276 144 H C 2.006 177.334 175.328 -0.001 0.000 1.016 144 H CA 1.042 57.065 56.048 -0.042 0.000 1.186 144 H CB 0.052 29.761 29.762 -0.089 0.000 1.351 144 H HN 0.214 nan 8.280 nan 0.000 0.605 145 S N -0.232 115.529 115.700 0.103 0.000 2.481 145 S HA -0.120 4.350 4.470 -0.000 0.000 0.231 145 S C 1.180 175.909 174.600 0.216 0.000 0.996 145 S CA -0.060 58.219 58.200 0.132 0.000 0.942 145 S CB -0.190 63.053 63.200 0.071 0.000 0.768 145 S HN 0.285 nan 8.310 nan 0.000 0.520 146 N N 2.178 120.976 118.700 0.163 0.000 2.434 146 N HA 0.323 5.063 4.740 -0.000 0.000 0.268 146 N C 0.976 176.558 175.510 0.120 0.000 1.256 146 N CA 1.294 54.431 53.050 0.144 0.000 0.914 146 N CB -0.036 38.413 38.487 -0.063 0.000 1.088 146 N HN 0.542 nan 8.380 nan 0.000 0.478 147 G N 1.970 110.870 108.800 0.167 0.000 2.192 147 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.193 147 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.193 147 G C 0.758 175.727 174.900 0.115 0.000 0.999 147 G CA 0.380 45.574 45.100 0.156 0.000 0.659 147 G HN 0.708 nan 8.290 nan 0.000 0.503 148 T N -0.654 113.968 114.554 0.114 0.000 3.163 148 T HA 0.275 4.625 4.350 -0.000 0.000 0.260 148 T C 2.160 176.865 174.700 0.008 0.000 1.156 148 T CA 0.875 63.030 62.100 0.090 0.000 1.072 148 T CB 0.129 69.068 68.868 0.118 0.000 0.937 148 T HN 0.586 nan 8.240 nan 0.000 0.528 149 I N 0.691 121.194 120.570 -0.111 0.000 2.454 149 I HA -0.098 4.072 4.170 -0.000 0.000 0.254 149 I C 0.460 176.442 176.117 -0.226 0.000 1.156 149 I CA 0.771 61.946 61.300 -0.209 0.000 1.433 149 I CB -0.116 37.701 38.000 -0.303 0.000 1.082 149 I HN 0.283 nan 8.210 nan 0.000 0.432 150 H N 1.648 120.728 119.070 0.017 0.000 2.764 150 H HA 0.025 4.581 4.556 -0.000 0.000 0.341 150 H C 0.508 175.821 175.328 -0.024 0.000 1.072 150 H CA -0.069 55.973 56.048 -0.010 0.000 1.444 150 H CB 0.996 30.757 29.762 -0.002 0.000 1.458 150 H HN 0.210 nan 8.280 nan 0.000 0.572 151 D N 2.221 122.657 120.400 0.061 0.000 2.162 151 D HA -0.032 4.608 4.640 -0.000 0.000 0.203 151 D C 0.311 176.575 176.300 -0.060 0.000 0.967 151 D CA 1.172 55.165 54.000 -0.011 0.000 0.840 151 D CB 0.516 41.281 40.800 -0.059 0.000 0.972 151 D HN 0.399 nan 8.370 nan 0.000 0.482 152 R N -0.101 120.293 120.500 -0.177 0.000 2.451 152 R HA 0.488 4.827 4.340 -0.000 0.000 0.307 152 R C -0.642 175.536 176.300 -0.204 0.000 0.965 152 R CA -0.337 55.495 56.100 -0.445 0.000 0.865 152 R CB 2.128 31.776 30.300 -1.087 0.000 1.174 152 R HN 0.002 nan 8.270 nan 0.000 0.455 153 S N 1.193 116.879 115.700 -0.023 0.000 2.625 153 S HA 0.139 4.609 4.470 -0.000 0.000 0.271 153 S C 0.130 174.671 174.600 -0.098 0.000 1.161 153 S CA -0.938 57.214 58.200 -0.080 0.000 0.820 153 S CB 1.808 64.993 63.200 -0.025 0.000 1.137 153 S HN 0.502 nan 8.310 nan 0.000 0.470 154 Q N -0.404 119.098 119.800 -0.496 0.000 2.541 154 Q HA 0.164 4.504 4.340 -0.000 0.000 0.215 154 Q C -0.015 175.689 176.000 -0.493 0.000 0.977 154 Q CA 1.258 56.732 55.803 -0.547 0.000 0.934 154 Q CB -0.418 27.898 28.738 -0.703 0.000 0.988 154 Q HN 0.739 nan 8.270 nan 0.000 0.521 155 Y N -0.889 119.451 120.300 0.067 0.000 2.467 155 Y HA 0.284 4.834 4.550 -0.000 0.000 0.250 155 Y C 0.239 176.155 175.900 0.027 0.000 1.155 155 Y CA -0.462 57.653 58.100 0.025 0.000 1.249 155 Y CB 0.338 38.801 38.460 0.004 0.000 1.146 155 Y HN -0.127 nan 8.280 nan 0.000 0.524 156 R N 1.093 121.664 120.500 0.119 0.000 2.457 156 R HA 0.617 4.957 4.340 -0.000 0.000 0.284 156 R C -0.494 175.839 176.300 0.055 0.000 1.024 156 R CA 0.343 56.506 56.100 0.106 0.000 1.025 156 R CB 0.649 31.047 30.300 0.163 0.000 1.063 156 R HN 0.267 nan 8.270 nan 0.000 0.493 157 D N 1.515 121.935 120.400 0.033 0.000 2.717 157 D HA 0.274 4.913 4.640 -0.000 0.000 0.223 157 D C -1.342 174.955 176.300 -0.005 0.000 1.240 157 D CA -0.783 53.209 54.000 -0.013 0.000 0.801 157 D CB 1.596 42.374 40.800 -0.036 0.000 1.556 157 D HN 0.372 nan 8.370 nan 0.000 0.462 158 L N 1.630 122.835 121.223 -0.030 0.000 2.361 158 L HA 0.667 5.007 4.340 -0.000 0.000 0.278 158 L C 0.025 176.875 176.870 -0.033 0.000 1.113 158 L CA -0.131 54.709 54.840 0.001 0.000 0.849 158 L CB 0.059 42.124 42.059 0.009 0.000 1.155 158 L HN 0.613 nan 8.230 nan 0.000 0.452 159 I N 2.155 122.729 120.570 0.006 0.000 2.740 159 I HA 0.867 5.037 4.170 -0.000 0.000 0.303 159 I C -0.300 175.790 176.117 -0.046 0.000 1.044 159 I CA -0.557 60.740 61.300 -0.004 0.000 1.064 159 I CB 2.168 40.185 38.000 0.029 0.000 1.249 159 I HN 0.652 nan 8.210 nan 0.000 0.433 160 S N 2.970 118.562 115.700 -0.180 0.000 2.599 160 S HA 0.887 5.356 4.470 -0.000 0.000 0.294 160 S C -1.286 173.260 174.600 -0.089 0.000 1.094 160 S CA -0.591 57.297 58.200 -0.520 0.000 0.931 160 S CB 1.606 64.080 63.200 -1.209 0.000 1.093 160 S HN 1.075 nan 8.310 nan 0.000 0.488 161 W N -1.357 119.723 121.300 -0.366 0.000 3.066 161 W HA 0.694 5.354 4.660 -0.000 0.000 0.330 161 W C -3.693 172.691 176.519 -0.225 0.000 1.253 161 W CA -2.138 55.071 57.345 -0.227 0.000 1.187 161 W CB -0.272 29.096 29.460 -0.154 0.000 1.434 161 W HN 0.492 nan 8.180 nan 0.000 0.572 162 P HA 0.012 nan 4.420 nan 0.000 0.265 162 P C -0.026 177.025 177.300 -0.414 0.000 1.193 162 P CA 0.110 63.080 63.100 -0.217 0.000 0.765 162 P CB 0.434 32.081 31.700 -0.089 0.000 0.823 163 L N 4.066 124.941 121.223 -0.580 0.000 2.678 163 L HA -0.157 4.183 4.340 -0.000 0.000 0.285 163 L C 0.775 177.193 176.870 -0.752 0.000 1.233 163 L CA 1.497 55.767 54.840 -0.951 0.000 0.920 163 L CB -0.982 40.671 42.059 -0.677 0.000 1.176 163 L HN 0.577 nan 8.230 nan 0.000 0.495 164 S N 1.136 116.206 115.700 -1.050 0.000 2.981 164 S HA -0.227 4.243 4.470 -0.000 0.000 0.274 164 S C 0.809 175.413 174.600 0.007 0.000 1.297 164 S CA 1.268 59.288 58.200 -0.300 0.000 1.266 164 S CB -1.406 61.662 63.200 -0.220 0.000 1.542 164 S HN 0.799 nan 8.310 nan 0.000 0.674 165 S N 2.608 118.328 115.700 0.034 0.000 2.593 165 S HA 0.466 4.935 4.470 -0.000 0.000 0.269 165 S C -1.965 172.872 174.600 0.395 0.000 1.334 165 S CA -0.782 57.526 58.200 0.180 0.000 1.015 165 S CB 0.684 63.983 63.200 0.165 0.000 0.912 165 S HN 0.275 nan 8.310 nan 0.000 0.541 166 P HA 0.332 nan 4.420 nan 0.000 0.282 166 P C -2.871 174.014 177.300 -0.692 0.000 1.259 166 P CA -2.418 60.625 63.100 -0.095 0.000 0.826 166 P CB -0.059 31.588 31.700 -0.088 0.000 1.064 167 P HA 0.075 nan 4.420 nan 0.000 0.268 167 P C -0.070 176.790 177.300 -0.734 0.000 1.541 167 P CA 0.251 62.405 63.100 -1.575 0.000 1.093 167 P CB -0.576 29.918 31.700 -2.010 0.000 1.551 168 T N -1.023 113.228 114.554 -0.506 0.000 2.934 168 T HA 0.216 4.566 4.350 -0.000 0.000 0.283 168 T C 1.441 175.901 174.700 -0.400 0.000 1.005 168 T CA -0.691 61.181 62.100 -0.380 0.000 1.041 168 T CB 0.777 69.504 68.868 -0.235 0.000 1.042 168 T HN -0.050 nan 8.240 nan 0.000 0.505 169 V N 1.314 120.894 119.914 -0.556 0.000 2.380 169 V HA -0.181 3.938 4.120 -0.000 0.000 0.251 169 V C 1.995 177.829 176.094 -0.433 0.000 1.063 169 V CA 1.810 63.752 62.300 -0.597 0.000 1.055 169 V CB -1.175 30.111 31.823 -0.895 0.000 0.657 169 V HN 0.916 nan 8.190 nan 0.000 0.455 170 Y N 0.782 121.030 120.300 -0.086 0.000 2.503 170 Y HA 0.089 4.639 4.550 -0.000 0.000 0.278 170 Y C 2.191 178.057 175.900 -0.058 0.000 1.111 170 Y CA 0.519 58.581 58.100 -0.064 0.000 1.270 170 Y CB -0.479 37.947 38.460 -0.057 0.000 1.063 170 Y HN 0.537 nan 8.280 nan 0.000 0.548 171 N N -1.168 117.551 118.700 0.031 0.000 2.197 171 N HA 0.061 4.801 4.740 -0.000 0.000 0.201 171 N C -0.302 175.214 175.510 0.010 0.000 1.148 171 N CA 0.109 53.174 53.050 0.024 0.000 0.883 171 N CB -0.004 38.503 38.487 0.033 0.000 1.012 171 N HN -0.092 nan 8.380 nan 0.000 0.507 172 S N 1.068 116.742 115.700 -0.043 0.000 2.489 172 S HA 0.245 4.715 4.470 -0.000 0.000 0.277 172 S C -0.187 174.392 174.600 -0.034 0.000 1.230 172 S CA -0.655 57.529 58.200 -0.027 0.000 1.053 172 S CB 1.400 64.520 63.200 -0.134 0.000 0.955 172 S HN 0.314 nan 8.310 nan 0.000 0.488 173 R N 3.185 123.668 120.500 -0.029 0.000 2.265 173 R HA 0.412 4.752 4.340 -0.000 0.000 0.319 173 R C -1.103 175.144 176.300 -0.088 0.000 1.006 173 R CA -0.464 55.599 56.100 -0.062 0.000 0.880 173 R CB 0.559 30.815 30.300 -0.073 0.000 1.077 173 R HN 0.429 nan 8.270 nan 0.000 0.454 174 V N 5.552 125.406 119.914 -0.100 0.000 2.470 174 V HA 0.029 4.149 4.120 -0.000 0.000 0.276 174 V C 0.858 176.820 176.094 -0.219 0.000 1.040 174 V CA 0.056 62.272 62.300 -0.139 0.000 1.008 174 V CB 1.325 33.072 31.823 -0.126 0.000 0.990 174 V HN 0.895 nan 8.190 nan 0.000 0.477 175 E N 2.893 122.944 120.200 -0.249 0.000 2.140 175 E HA 0.079 4.429 4.350 -0.000 0.000 0.191 175 E C 0.468 176.607 176.600 -0.769 0.000 0.973 175 E CA 0.958 57.142 56.400 -0.360 0.000 0.829 175 E CB 0.394 29.985 29.700 -0.181 0.000 0.781 175 E HN 0.919 nan 8.360 nan 0.000 0.466 176 C N -1.006 117.935 119.300 -0.600 0.000 3.197 176 C HA 0.487 4.947 4.460 -0.000 0.000 0.343 176 C C -0.929 173.898 174.990 -0.272 0.000 1.291 176 C CA -1.411 57.205 59.018 -0.670 0.000 1.191 176 C CB 0.451 27.659 27.740 -0.887 0.000 1.444 176 C HN 0.007 nan 8.230 nan 0.000 0.468 177 I N 2.392 122.873 120.570 -0.149 0.000 2.385 177 I HA 0.822 4.992 4.170 -0.000 0.000 0.294 177 I C 0.886 176.940 176.117 -0.106 0.000 0.988 177 I CA 1.234 62.487 61.300 -0.079 0.000 1.265 177 I CB 0.601 38.587 38.000 -0.024 0.000 1.388 177 I HN 1.511 nan 8.210 nan 0.000 0.480 178 G N 6.285 115.018 108.800 -0.112 0.000 2.356 178 G HA2 0.114 4.074 3.960 -0.000 0.000 0.300 178 G HA3 0.114 4.074 3.960 -0.000 0.000 0.300 178 G C -0.985 173.865 174.900 -0.083 0.000 1.331 178 G CA -0.464 44.486 45.100 -0.249 0.000 0.905 178 G HN 0.681 nan 8.290 nan 0.000 0.587 179 W N -0.318 120.991 121.300 0.015 0.000 2.284 179 W HA 0.635 5.294 4.660 -0.000 0.000 0.334 179 W C -0.101 176.443 176.519 0.041 0.000 0.917 179 W CA 0.081 57.440 57.345 0.023 0.000 1.621 179 W CB 0.398 29.863 29.460 0.009 0.000 1.129 179 W HN 1.022 nan 8.180 nan 0.000 0.528 180 S N 1.989 117.792 115.700 0.172 0.000 2.543 180 S HA 0.599 5.069 4.470 -0.000 0.000 0.271 180 S C -0.731 173.883 174.600 0.024 0.000 1.148 180 S CA 0.027 58.332 58.200 0.174 0.000 0.914 180 S CB 1.567 64.921 63.200 0.257 0.000 1.096 180 S HN 0.289 nan 8.310 nan 0.000 0.471 181 S N 2.232 117.961 115.700 0.048 0.000 2.625 181 S HA 0.887 5.357 4.470 -0.000 0.000 0.271 181 S C -0.710 173.851 174.600 -0.065 0.000 1.161 181 S CA -0.519 57.691 58.200 0.016 0.000 0.820 181 S CB 1.685 64.956 63.200 0.118 0.000 1.137 181 S HN 0.932 nan 8.310 nan 0.000 0.470 182 T N -0.191 114.312 114.554 -0.085 0.000 2.792 182 T HA 0.786 5.136 4.350 -0.000 0.000 0.303 182 T C -1.721 172.949 174.700 -0.049 0.000 1.310 182 T CA -0.227 61.767 62.100 -0.175 0.000 1.007 182 T CB 1.602 70.320 68.868 -0.250 0.000 1.335 182 T HN 1.244 nan 8.240 nan 0.000 0.504 183 S N 0.030 115.689 115.700 -0.068 0.000 2.542 183 S HA 0.703 5.173 4.470 -0.000 0.000 0.276 183 S C -1.410 173.161 174.600 -0.048 0.000 1.148 183 S CA -0.376 57.796 58.200 -0.048 0.000 0.886 183 S CB 0.149 63.283 63.200 -0.111 0.000 1.109 183 S HN 1.340 nan 8.310 nan 0.000 0.458 184 c N 2.673 121.283 118.600 0.016 0.000 3.285 184 c HA 0.710 5.279 4.570 -0.000 0.000 0.325 184 c C -1.089 173.100 174.090 0.165 0.000 1.304 184 c CA -0.876 55.515 56.329 0.104 0.000 1.319 184 c CB 1.029 43.604 42.510 0.108 0.000 1.640 184 c HN 0.978 nan 8.230 nan 0.000 0.477 185 H N 1.258 120.443 119.070 0.191 0.000 2.458 185 H HA 0.393 4.949 4.556 -0.000 0.000 0.330 185 H C -0.195 175.347 175.328 0.358 0.000 1.111 185 H CA 0.524 56.683 56.048 0.186 0.000 1.245 185 H CB 2.074 31.841 29.762 0.008 0.000 1.456 185 H HN 0.965 nan 8.280 nan 0.000 0.488 186 D N 1.714 122.349 120.400 0.392 0.000 2.369 186 D HA 0.139 4.779 4.640 -0.000 0.000 0.211 186 D C 1.424 178.168 176.300 0.740 0.000 1.077 186 D CA 0.546 54.862 54.000 0.527 0.000 0.842 186 D CB 0.521 41.584 40.800 0.438 0.000 0.947 186 D HN 0.855 nan 8.370 nan 0.000 0.509 187 G N 0.658 109.990 108.800 0.886 0.000 2.308 187 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.221 187 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.221 187 G C 1.458 176.601 174.900 0.405 0.000 1.032 187 G CA 0.138 45.636 45.100 0.663 0.000 0.623 187 G HN 0.382 nan 8.290 nan 0.000 0.506 188 R N 0.410 121.119 120.500 0.348 0.000 2.121 188 R HA 0.687 5.027 4.340 -0.000 0.000 0.206 188 R C 1.033 177.360 176.300 0.045 0.000 1.094 188 R CA 1.184 57.368 56.100 0.139 0.000 1.055 188 R CB 0.456 30.740 30.300 -0.027 0.000 0.964 188 R HN 0.882 nan 8.270 nan 0.000 0.473 189 A N 0.510 123.193 122.820 -0.228 0.000 2.588 189 A HA 0.564 4.884 4.320 -0.000 0.000 0.290 189 A C -1.534 175.449 177.584 -1.001 0.000 1.136 189 A CA -0.748 50.877 52.037 -0.687 0.000 0.681 189 A CB 1.246 19.809 19.000 -0.729 0.000 1.282 189 A HN 0.140 nan 8.150 nan 0.000 0.421 190 R N 0.499 120.525 120.500 -0.790 0.000 2.368 190 R HA 0.648 4.988 4.340 -0.000 0.000 0.302 190 R C -0.562 175.622 176.300 -0.193 0.000 1.002 190 R CA -0.356 55.508 56.100 -0.394 0.000 0.929 190 R CB 0.920 31.142 30.300 -0.130 0.000 1.073 190 R HN 0.820 nan 8.270 nan 0.000 0.464 191 M N 3.297 122.921 119.600 0.040 0.000 2.180 191 M HA 0.321 4.801 4.480 -0.000 0.000 0.350 191 M C -1.321 175.015 176.300 0.061 0.000 1.125 191 M CA -0.092 55.297 55.300 0.148 0.000 1.031 191 M CB 1.633 34.336 32.600 0.172 0.000 1.623 191 M HN 0.592 nan 8.290 nan 0.000 0.451 192 S N 5.747 121.494 115.700 0.078 0.000 2.513 192 S HA 0.715 5.185 4.470 -0.000 0.000 0.299 192 S C -0.818 173.810 174.600 0.046 0.000 1.087 192 S CA -0.697 57.522 58.200 0.032 0.000 1.012 192 S CB 1.471 64.660 63.200 -0.018 0.000 1.044 192 S HN 0.694 nan 8.310 nan 0.000 0.485 193 I N 1.700 122.266 120.570 -0.005 0.000 2.478 193 I HA 0.435 4.605 4.170 -0.000 0.000 0.287 193 I C -0.924 175.186 176.117 -0.011 0.000 1.042 193 I CA -0.431 60.871 61.300 0.004 0.000 1.067 193 I CB 1.680 39.644 38.000 -0.059 0.000 1.233 193 I HN 0.505 nan 8.210 nan 0.000 0.431 194 C N 6.910 126.210 119.300 0.000 0.000 2.563 194 C HA 0.637 5.097 4.460 -0.000 0.000 0.314 194 C C -0.179 174.731 174.990 -0.133 0.000 1.199 194 C CA -0.432 58.541 59.018 -0.076 0.000 1.564 194 C CB 1.550 29.227 27.740 -0.105 0.000 2.173 194 C HN 0.598 nan 8.230 nan 0.000 0.485 195 I N 3.916 124.307 120.570 -0.298 0.000 2.377 195 I HA 0.532 4.702 4.170 -0.000 0.000 0.293 195 I C 0.294 175.790 176.117 -1.036 0.000 0.987 195 I CA 0.469 61.453 61.300 -0.527 0.000 1.185 195 I CB 1.634 39.331 38.000 -0.505 0.000 1.341 195 I HN 0.775 nan 8.210 nan 0.000 0.455 196 S N 3.870 119.088 115.700 -0.803 0.000 2.632 196 S HA 1.023 5.493 4.470 -0.000 0.000 0.289 196 S C -0.413 174.021 174.600 -0.277 0.000 1.115 196 S CA -0.298 57.444 58.200 -0.764 0.000 0.889 196 S CB 2.347 65.347 63.200 -0.335 0.000 1.116 196 S HN 1.255 nan 8.310 nan 0.000 0.486 197 G N 0.519 109.396 108.800 0.129 0.000 2.347 197 G HA2 0.321 4.281 3.960 -0.000 0.000 0.477 197 G HA3 0.321 4.281 3.960 -0.000 0.000 0.477 197 G C -3.584 171.539 174.900 0.373 0.000 1.349 197 G CA -0.505 44.727 45.100 0.220 0.000 1.000 197 G HN 0.759 nan 8.290 nan 0.000 0.605 198 P HA 0.264 nan 4.420 nan 0.000 0.274 198 P C 0.570 177.934 177.300 0.107 0.000 1.246 198 P CA -0.469 62.690 63.100 0.098 0.000 0.795 198 P CB 0.620 32.345 31.700 0.042 0.000 1.006 199 N N 1.393 120.100 118.700 0.012 0.000 2.192 199 N HA -0.183 4.557 4.740 -0.000 0.000 0.188 199 N C 1.092 176.615 175.510 0.022 0.000 1.013 199 N CA 1.511 54.557 53.050 -0.006 0.000 0.863 199 N CB -0.849 37.596 38.487 -0.069 0.000 0.990 199 N HN 0.576 nan 8.380 nan 0.000 0.430 200 N N -0.772 117.937 118.700 0.015 0.000 2.336 200 N HA 0.020 4.760 4.740 -0.000 0.000 0.189 200 N C -0.174 175.340 175.510 0.008 0.000 1.113 200 N CA 0.246 53.300 53.050 0.005 0.000 0.858 200 N CB 0.106 38.594 38.487 0.001 0.000 0.970 200 N HN -0.049 nan 8.380 nan 0.000 0.471 201 N N -0.361 118.355 118.700 0.028 0.000 2.527 201 N HA 0.280 5.020 4.740 -0.000 0.000 0.279 201 N C -1.315 174.212 175.510 0.029 0.000 1.571 201 N CA -0.159 52.902 53.050 0.019 0.000 0.858 201 N CB 0.974 39.473 38.487 0.019 0.000 1.422 201 N HN 0.349 nan 8.380 nan 0.000 0.491 202 A N 0.392 123.237 122.820 0.041 0.000 2.304 202 A HA 0.762 5.082 4.320 -0.000 0.000 0.271 202 A C 0.289 177.833 177.584 -0.066 0.000 1.091 202 A CA -0.133 51.921 52.037 0.030 0.000 0.812 202 A CB 0.459 19.547 19.000 0.148 0.000 1.056 202 A HN 0.306 nan 8.150 nan 0.000 0.489 203 S N -0.497 115.135 115.700 -0.113 0.000 2.536 203 S HA 0.740 5.210 4.470 -0.000 0.000 0.271 203 S C -0.556 173.960 174.600 -0.140 0.000 1.134 203 S CA -0.120 58.011 58.200 -0.115 0.000 0.897 203 S CB 1.377 64.532 63.200 -0.075 0.000 1.094 203 S HN 1.922 nan 8.310 nan 0.000 0.473 204 A N 1.879 124.636 122.820 -0.105 0.000 2.309 204 A HA 0.766 5.085 4.320 -0.000 0.000 0.298 204 A C -0.481 177.089 177.584 -0.023 0.000 1.165 204 A CA -0.740 51.269 52.037 -0.047 0.000 0.821 204 A CB 0.612 19.628 19.000 0.027 0.000 1.102 204 A HN 1.104 nan 8.150 nan 0.000 0.500 205 V N 3.338 123.272 119.914 0.032 0.000 2.448 205 V HA 0.355 4.475 4.120 -0.000 0.000 0.295 205 V C -0.726 175.455 176.094 0.145 0.000 1.025 205 V CA -0.219 62.118 62.300 0.061 0.000 0.859 205 V CB 1.315 33.207 31.823 0.115 0.000 0.988 205 V HN 0.701 nan 8.190 nan 0.000 0.431 206 I N 4.334 124.925 120.570 0.035 0.000 2.307 206 I HA 0.372 4.542 4.170 -0.000 0.000 0.289 206 I C -0.561 175.586 176.117 0.050 0.000 1.021 206 I CA 0.102 61.405 61.300 0.005 0.000 1.224 206 I CB 0.834 38.711 38.000 -0.204 0.000 1.376 206 I HN 0.516 nan 8.210 nan 0.000 0.470 207 W N 6.565 127.841 121.300 -0.040 0.000 2.376 207 W HA 0.477 5.137 4.660 -0.000 0.000 0.322 207 W C -0.575 175.992 176.519 0.081 0.000 1.160 207 W CA -0.345 57.007 57.345 0.011 0.000 1.218 207 W CB 0.726 30.182 29.460 -0.008 0.000 1.205 207 W HN 0.287 nan 8.180 nan 0.000 0.559 208 Y N 3.325 123.710 120.300 0.143 0.000 2.386 208 Y HA 0.219 4.769 4.550 -0.000 0.000 0.334 208 Y C 0.396 176.349 175.900 0.088 0.000 1.002 208 Y CA -1.667 56.485 58.100 0.087 0.000 1.068 208 Y CB 1.190 39.679 38.460 0.049 0.000 1.203 208 Y HN 0.599 nan 8.280 nan 0.000 0.443 209 N N 4.027 122.419 118.700 -0.514 0.000 2.735 209 N HA -0.262 4.478 4.740 -0.000 0.000 0.248 209 N C -0.215 175.270 175.510 -0.042 0.000 1.083 209 N CA 1.611 54.467 53.050 -0.323 0.000 0.703 209 N CB -0.612 37.707 38.487 -0.281 0.000 1.005 209 N HN 0.895 nan 8.380 nan 0.000 0.550 210 R N -2.910 117.634 120.500 0.074 0.000 3.878 210 R HA -0.238 4.102 4.340 -0.000 0.000 0.330 210 R C -0.592 175.961 176.300 0.422 0.000 1.186 210 R CA 1.471 57.716 56.100 0.243 0.000 0.885 210 R CB -1.653 28.715 30.300 0.113 0.000 1.377 210 R HN 0.543 nan 8.270 nan 0.000 0.523 211 R N 0.442 121.116 120.500 0.291 0.000 2.686 211 R HA 0.381 4.721 4.340 -0.000 0.000 0.283 211 R C -2.563 173.536 176.300 -0.335 0.000 0.978 211 R CA -2.090 53.995 56.100 -0.024 0.000 0.897 211 R CB 2.152 32.437 30.300 -0.026 0.000 1.192 211 R HN -0.160 nan 8.270 nan 0.000 0.457 212 P HA 0.030 nan 4.420 nan 0.000 0.271 212 P C -0.080 176.990 177.300 -0.383 0.000 1.220 212 P CA -0.007 62.513 63.100 -0.966 0.000 0.768 212 P CB 1.325 32.340 31.700 -1.142 0.000 0.848 213 V N 2.294 122.069 119.914 -0.231 0.000 2.996 213 V HA 0.163 4.282 4.120 -0.000 0.000 0.235 213 V C 0.817 176.876 176.094 -0.059 0.000 1.205 213 V CA 1.198 63.445 62.300 -0.088 0.000 1.225 213 V CB 0.126 31.950 31.823 0.003 0.000 0.995 213 V HN 0.525 nan 8.190 nan 0.000 0.484 214 T N 0.795 115.320 114.554 -0.049 0.000 2.912 214 T HA 0.665 5.015 4.350 -0.000 0.000 0.299 214 T C -1.318 173.370 174.700 -0.020 0.000 1.052 214 T CA -0.437 61.667 62.100 0.006 0.000 0.996 214 T CB 2.673 71.606 68.868 0.108 0.000 1.070 214 T HN 0.223 nan 8.240 nan 0.000 0.465 215 E N 1.325 121.516 120.200 -0.015 0.000 2.256 215 E HA 0.716 5.066 4.350 -0.000 0.000 0.267 215 E C -0.898 175.683 176.600 -0.032 0.000 0.892 215 E CA -0.638 55.743 56.400 -0.030 0.000 0.775 215 E CB 2.018 31.694 29.700 -0.040 0.000 1.207 215 E HN 0.469 nan 8.360 nan 0.000 0.420 216 I N 1.908 122.437 120.570 -0.068 0.000 2.468 216 I HA 0.327 4.497 4.170 -0.000 0.000 0.285 216 I C -0.575 175.494 176.117 -0.079 0.000 1.039 216 I CA -1.023 60.216 61.300 -0.101 0.000 1.074 216 I CB 1.677 39.521 38.000 -0.260 0.000 1.228 216 I HN 0.366 nan 8.210 nan 0.000 0.436 217 N N 3.046 121.728 118.700 -0.030 0.000 2.503 217 N HA 0.114 4.854 4.740 -0.000 0.000 0.267 217 N C 0.065 175.558 175.510 -0.029 0.000 1.214 217 N CA 0.281 53.314 53.050 -0.028 0.000 0.959 217 N CB 1.031 39.517 38.487 -0.001 0.000 1.142 217 N HN 0.600 nan 8.380 nan 0.000 0.455 218 T N 1.690 116.178 114.554 -0.110 0.000 2.939 218 T HA -0.048 4.302 4.350 -0.000 0.000 0.312 218 T C 0.831 175.473 174.700 -0.097 0.000 1.064 218 T CA 0.696 62.647 62.100 -0.248 0.000 1.136 218 T CB 0.051 68.808 68.868 -0.184 0.000 1.035 218 T HN 0.658 nan 8.240 nan 0.000 0.538 219 W N 3.004 124.263 121.300 -0.068 0.000 2.940 219 W HA 0.645 5.305 4.660 -0.000 0.000 0.297 219 W C 1.237 177.742 176.519 -0.023 0.000 1.149 219 W CA 0.070 57.375 57.345 -0.066 0.000 1.564 219 W CB -0.125 29.259 29.460 -0.127 0.000 1.010 219 W HN 0.676 nan 8.180 nan 0.000 0.578 220 A N 0.706 123.419 122.820 -0.179 0.000 2.551 220 A HA 0.431 4.751 4.320 -0.000 0.000 0.252 220 A C 1.134 178.677 177.584 -0.068 0.000 1.199 220 A CA -0.179 51.828 52.037 -0.050 0.000 0.972 220 A CB -0.180 18.799 19.000 -0.035 0.000 1.153 220 A HN 0.138 nan 8.150 nan 0.000 0.559 221 R N -0.892 119.539 120.500 -0.114 0.000 3.651 221 R HA -0.178 4.162 4.340 -0.000 0.000 0.292 221 R C -0.384 175.891 176.300 -0.043 0.000 1.161 221 R CA 1.185 57.250 56.100 -0.058 0.000 0.787 221 R CB -2.533 27.757 30.300 -0.016 0.000 1.249 221 R HN 0.651 nan 8.270 nan 0.000 0.476 222 N N 0.295 118.956 118.700 -0.066 0.000 2.732 222 N HA 0.269 5.008 4.740 -0.000 0.000 0.247 222 N C -0.688 174.804 175.510 -0.031 0.000 1.305 222 N CA -0.419 52.612 53.050 -0.032 0.000 0.762 222 N CB 0.546 39.028 38.487 -0.009 0.000 1.361 222 N HN 0.251 nan 8.380 nan 0.000 0.545 223 I N 1.289 121.860 120.570 0.003 0.000 7.179 223 I HA -0.289 3.881 4.170 -0.000 0.000 0.126 223 I C -0.225 175.946 176.117 0.091 0.000 1.827 223 I CA 0.084 61.429 61.300 0.076 0.000 2.067 223 I CB -1.021 36.971 38.000 -0.013 0.000 3.592 223 I HN 0.476 nan 8.210 nan 0.000 0.178 224 L N 5.920 127.157 121.223 0.022 0.000 2.559 224 L HA 0.246 4.586 4.340 -0.000 0.000 0.282 224 L C 0.808 177.761 176.870 0.139 0.000 1.232 224 L CA 0.994 55.772 54.840 -0.104 0.000 0.885 224 L CB 0.222 42.120 42.059 -0.268 0.000 1.131 224 L HN 0.596 nan 8.230 nan 0.000 0.498 225 R N 2.441 123.030 120.500 0.148 0.000 2.690 225 R HA 0.644 4.984 4.340 -0.000 0.000 0.269 225 R C -1.130 175.252 176.300 0.136 0.000 1.037 225 R CA -0.661 55.560 56.100 0.201 0.000 0.877 225 R CB 1.281 31.718 30.300 0.228 0.000 1.255 225 R HN 0.580 nan 8.270 nan 0.000 0.467 226 T N -1.064 113.502 114.554 0.020 0.000 2.591 226 T HA 0.196 4.546 4.350 -0.000 0.000 0.274 226 T C 0.478 175.104 174.700 -0.123 0.000 0.945 226 T CA -0.371 61.615 62.100 -0.190 0.000 1.087 226 T CB 1.593 70.124 68.868 -0.562 0.000 1.416 226 T HN 0.653 nan 8.240 nan 0.000 0.514 227 Q N 0.062 119.739 119.800 -0.205 0.000 2.084 227 Q HA -0.038 4.302 4.340 -0.000 0.000 0.202 227 Q C -0.054 175.875 176.000 -0.118 0.000 0.978 227 Q CA 1.362 57.068 55.803 -0.162 0.000 0.844 227 Q CB 0.051 28.662 28.738 -0.212 0.000 0.898 227 Q HN 0.605 nan 8.270 nan 0.000 0.426 228 E N -0.440 119.674 120.200 -0.144 0.000 3.070 228 E HA -0.169 4.181 4.350 -0.000 0.000 0.285 228 E C -0.428 175.953 176.600 -0.366 0.000 0.972 228 E CA 1.226 57.569 56.400 -0.095 0.000 0.915 228 E CB -2.154 27.665 29.700 0.199 0.000 1.466 228 E HN 0.472 nan 8.360 nan 0.000 0.432 229 S N -1.536 113.774 115.700 -0.648 0.000 2.688 229 S HA 0.520 4.990 4.470 -0.000 0.000 0.275 229 S C -0.258 173.899 174.600 -0.738 0.000 1.175 229 S CA -0.613 57.101 58.200 -0.809 0.000 0.818 229 S CB 2.154 65.332 63.200 -0.038 0.000 1.157 229 S HN 0.216 nan 8.310 nan 0.000 0.482 230 E N -0.079 119.899 120.200 -0.370 0.000 2.390 230 E HA 0.458 4.808 4.350 -0.000 0.000 0.261 230 E C 0.444 176.994 176.600 -0.084 0.000 1.076 230 E CA -0.920 55.385 56.400 -0.159 0.000 0.905 230 E CB 0.272 30.015 29.700 0.072 0.000 0.984 230 E HN 0.834 nan 8.360 nan 0.000 0.427 231 c N 1.259 119.822 118.600 -0.061 0.000 2.517 231 c HA 0.766 5.335 4.570 -0.000 0.000 0.357 231 c C 0.094 174.197 174.090 0.022 0.000 1.485 231 c CA -0.910 55.403 56.329 -0.026 0.000 2.148 231 c CB -0.002 42.493 42.510 -0.025 0.000 2.019 231 c HN 0.583 nan 8.230 nan 0.000 0.576 232 V N -0.156 119.750 119.914 -0.013 0.000 2.686 232 V HA 0.499 4.619 4.120 -0.000 0.000 0.306 232 V C -0.277 175.767 176.094 -0.084 0.000 1.065 232 V CA -0.209 62.032 62.300 -0.098 0.000 0.894 232 V CB 1.059 32.800 31.823 -0.137 0.000 1.004 232 V HN 1.196 nan 8.190 nan 0.000 0.424 233 c N 3.193 121.726 118.600 -0.111 0.000 2.470 233 c HA 0.890 5.460 4.570 -0.000 0.000 0.341 233 c C -0.145 173.890 174.090 -0.091 0.000 1.190 233 c CA -0.573 55.731 56.329 -0.042 0.000 1.904 233 c CB 1.366 43.908 42.510 0.055 0.000 2.354 233 c HN 0.959 nan 8.230 nan 0.000 0.509 234 Q N 1.599 121.368 119.800 -0.052 0.000 2.269 234 Q HA 0.318 4.658 4.340 -0.000 0.000 0.263 234 Q C -0.107 175.861 176.000 -0.052 0.000 0.983 234 Q CA 0.016 55.797 55.803 -0.037 0.000 0.777 234 Q CB 0.437 29.161 28.738 -0.024 0.000 1.273 234 Q HN 0.801 nan 8.270 nan 0.000 0.440 235 N N 3.195 121.885 118.700 -0.017 0.000 2.721 235 N HA -0.291 4.449 4.740 -0.000 0.000 0.249 235 N C 0.477 175.729 175.510 -0.429 0.000 1.072 235 N CA 1.059 54.075 53.050 -0.057 0.000 0.710 235 N CB -0.973 37.511 38.487 -0.006 0.000 0.993 235 N HN 1.413 nan 8.380 nan 0.000 0.547 236 G N -1.889 106.517 108.800 -0.657 0.000 2.199 236 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.254 236 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.254 236 G C 0.022 174.652 174.900 -0.450 0.000 0.982 236 G CA 0.364 44.775 45.100 -1.148 0.000 0.632 236 G HN 0.476 nan 8.290 nan 0.000 0.529 237 V N 1.131 120.908 119.914 -0.229 0.000 2.383 237 V HA 0.501 4.621 4.120 -0.000 0.000 0.275 237 V C 0.463 176.579 176.094 0.037 0.000 1.036 237 V CA -0.343 61.926 62.300 -0.053 0.000 0.889 237 V CB 1.407 33.220 31.823 -0.017 0.000 0.985 237 V HN 0.466 nan 8.190 nan 0.000 0.459 238 c N 7.715 126.386 118.600 0.118 0.000 2.362 238 c HA 0.444 5.014 4.570 -0.000 0.000 0.309 238 c C -2.302 171.900 174.090 0.187 0.000 1.110 238 c CA -1.623 54.789 56.329 0.138 0.000 1.485 238 c CB 0.473 43.075 42.510 0.153 0.000 1.949 238 c HN 0.607 nan 8.230 nan 0.000 0.419 239 P HA 0.335 nan 4.420 nan 0.000 0.271 239 P C -0.609 176.686 177.300 -0.008 0.000 1.216 239 P CA 0.302 63.343 63.100 -0.099 0.000 0.776 239 P CB 1.024 32.605 31.700 -0.198 0.000 0.881 240 V N 3.400 123.337 119.914 0.038 0.000 2.709 240 V HA 0.269 4.389 4.120 -0.000 0.000 0.308 240 V C -0.014 176.093 176.094 0.021 0.000 1.062 240 V CA -0.843 61.481 62.300 0.040 0.000 0.901 240 V CB 2.594 34.537 31.823 0.200 0.000 1.003 240 V HN 0.214 nan 8.190 nan 0.000 0.425 241 V N 4.701 124.550 119.914 -0.107 0.000 2.394 241 V HA 0.555 4.675 4.120 -0.000 0.000 0.282 241 V C -0.660 175.390 176.094 -0.074 0.000 1.031 241 V CA -0.268 62.017 62.300 -0.025 0.000 0.881 241 V CB 1.040 32.825 31.823 -0.064 0.000 0.982 241 V HN 0.642 nan 8.190 nan 0.000 0.451 242 F N 1.671 121.725 119.950 0.175 0.000 2.561 242 F HA 0.736 5.263 4.527 -0.000 0.000 0.321 242 F C 0.507 176.477 175.800 0.284 0.000 1.065 242 F CA -0.516 57.629 58.000 0.241 0.000 0.934 242 F CB 2.458 41.719 39.000 0.434 0.000 1.215 242 F HN 0.340 nan 8.300 nan 0.000 0.471 243 T N 0.812 115.612 114.554 0.411 0.000 2.893 243 T HA 0.434 4.784 4.350 -0.000 0.000 0.293 243 T C -1.811 172.954 174.700 0.108 0.000 1.027 243 T CA -0.708 61.572 62.100 0.300 0.000 0.988 243 T CB 2.070 71.043 68.868 0.175 0.000 1.043 243 T HN 0.422 nan 8.240 nan 0.000 0.461 244 D N 0.182 120.590 120.400 0.015 0.000 2.819 244 D HA 0.679 5.319 4.640 -0.000 0.000 0.232 244 D C -0.215 176.045 176.300 -0.067 0.000 1.160 244 D CA 0.319 54.148 54.000 -0.286 0.000 0.858 244 D CB 1.924 42.055 40.800 -1.114 0.000 1.610 244 D HN 1.018 nan 8.370 nan 0.000 0.481 245 G N 0.892 109.663 108.800 -0.049 0.000 2.375 245 G HA2 0.244 4.204 3.960 -0.000 0.000 0.663 245 G HA3 0.244 4.204 3.960 -0.000 0.000 0.663 245 G C -0.508 174.428 174.900 0.061 0.000 1.391 245 G CA -0.273 44.843 45.100 0.027 0.000 0.949 245 G HN 0.502 nan 8.290 nan 0.000 0.646 246 S N -0.146 115.600 115.700 0.077 0.000 2.566 246 S HA 0.470 4.940 4.470 -0.000 0.000 0.280 246 S C 2.086 176.770 174.600 0.141 0.000 1.343 246 S CA 0.925 59.178 58.200 0.089 0.000 1.036 246 S CB 0.770 64.023 63.200 0.087 0.000 0.866 246 S HN 2.227 nan 8.310 nan 0.000 0.526 247 A N 2.906 125.803 122.820 0.129 0.000 2.032 247 A HA -0.084 4.236 4.320 -0.000 0.000 0.221 247 A C 2.090 179.843 177.584 0.282 0.000 1.165 247 A CA 2.358 54.499 52.037 0.174 0.000 0.645 247 A CB -1.079 17.982 19.000 0.102 0.000 0.807 247 A HN 1.161 nan 8.150 nan 0.000 0.453 248 T N -5.170 109.520 114.554 0.228 0.000 2.975 248 T HA 0.453 4.802 4.350 -0.000 0.000 0.261 248 T C 1.023 175.920 174.700 0.329 0.000 0.984 248 T CA 0.684 62.918 62.100 0.223 0.000 0.911 248 T CB 0.062 68.939 68.868 0.016 0.000 1.127 248 T HN 0.457 nan 8.240 nan 0.000 0.514 249 G N 2.507 111.459 108.800 0.254 0.000 2.574 249 G HA2 0.591 4.551 3.960 -0.000 0.000 0.248 249 G HA3 0.591 4.551 3.960 -0.000 0.000 0.248 249 G C -2.396 172.633 174.900 0.214 0.000 1.422 249 G CA -1.435 43.780 45.100 0.191 0.000 1.051 249 G HN 0.261 nan 8.290 nan 0.000 0.560 250 P HA 0.402 nan 4.420 nan 0.000 0.274 250 P C -0.516 176.869 177.300 0.142 0.000 1.291 250 P CA 0.020 63.208 63.100 0.146 0.000 0.815 250 P CB 0.795 32.568 31.700 0.121 0.000 0.897 251 A N 4.189 127.098 122.820 0.147 0.000 2.295 251 A HA 0.580 4.900 4.320 -0.000 0.000 0.318 251 A C -0.194 177.487 177.584 0.162 0.000 1.134 251 A CA -0.563 51.562 52.037 0.146 0.000 0.827 251 A CB 0.796 19.881 19.000 0.141 0.000 1.136 251 A HN 0.549 nan 8.150 nan 0.000 0.493 252 E N 0.744 121.097 120.200 0.254 0.000 2.281 252 E HA 0.372 4.722 4.350 -0.000 0.000 0.266 252 E C -1.337 175.487 176.600 0.374 0.000 0.893 252 E CA -0.584 55.987 56.400 0.285 0.000 0.798 252 E CB 1.790 31.688 29.700 0.330 0.000 1.245 252 E HN 0.468 nan 8.360 nan 0.000 0.410 253 T N 3.166 117.839 114.554 0.198 0.000 2.817 253 T HA 0.351 4.701 4.350 -0.000 0.000 0.293 253 T C -0.040 174.734 174.700 0.123 0.000 0.964 253 T CA -0.428 61.789 62.100 0.196 0.000 1.085 253 T CB 0.478 69.394 68.868 0.080 0.000 0.921 253 T HN 0.234 nan 8.240 nan 0.000 0.502 254 R N 2.191 122.793 120.500 0.170 0.000 2.740 254 R HA 0.605 4.945 4.340 -0.000 0.000 0.282 254 R C -0.633 175.733 176.300 0.110 0.000 0.969 254 R CA -0.884 55.228 56.100 0.021 0.000 0.918 254 R CB 1.934 32.048 30.300 -0.311 0.000 1.175 254 R HN 0.540 nan 8.270 nan 0.000 0.464 255 I N 2.695 123.232 120.570 -0.055 0.000 2.330 255 I HA 0.271 4.441 4.170 -0.000 0.000 0.289 255 I C -0.788 175.181 176.117 -0.247 0.000 1.001 255 I CA -0.670 60.537 61.300 -0.155 0.000 1.193 255 I CB 0.667 38.432 38.000 -0.392 0.000 1.345 255 I HN 0.364 nan 8.210 nan 0.000 0.461 256 Y N 5.374 125.572 120.300 -0.169 0.000 2.334 256 Y HA 0.397 4.947 4.550 -0.000 0.000 0.328 256 Y C -0.585 174.989 175.900 -0.544 0.000 1.130 256 Y CA -0.279 57.642 58.100 -0.299 0.000 1.163 256 Y CB 1.178 39.435 38.460 -0.339 0.000 1.207 256 Y HN 0.329 nan 8.280 nan 0.000 0.471 257 Y N 3.442 123.606 120.300 -0.228 0.000 2.356 257 Y HA 0.438 4.988 4.550 -0.000 0.000 0.334 257 Y C -1.021 174.724 175.900 -0.259 0.000 0.958 257 Y CA -1.005 57.000 58.100 -0.159 0.000 1.196 257 Y CB 0.473 38.871 38.460 -0.103 0.000 1.137 257 Y HN 0.380 nan 8.280 nan 0.000 0.485 258 F N 2.397 122.457 119.950 0.183 0.000 2.458 258 F HA 0.609 5.136 4.527 -0.000 0.000 0.330 258 F C -0.019 175.782 175.800 0.001 0.000 1.082 258 F CA -1.126 56.931 58.000 0.095 0.000 0.995 258 F CB 1.850 40.901 39.000 0.085 0.000 1.170 258 F HN 0.211 nan 8.300 nan 0.000 0.478 259 K N 1.625 122.100 120.400 0.126 0.000 2.565 259 K HA 0.287 4.607 4.320 -0.000 0.000 0.249 259 K C -0.755 175.734 176.600 -0.184 0.000 0.958 259 K CA -0.431 55.815 56.287 -0.067 0.000 0.806 259 K CB 1.008 33.444 32.500 -0.107 0.000 1.194 259 K HN 0.761 nan 8.250 nan 0.000 0.434 260 E N 2.629 122.527 120.200 -0.502 0.000 2.328 260 E HA -0.281 4.069 4.350 -0.000 0.000 0.233 260 E C 0.491 176.679 176.600 -0.687 0.000 1.219 260 E CA 0.767 56.462 56.400 -1.175 0.000 0.717 260 E CB -1.547 27.798 29.700 -0.591 0.000 1.210 260 E HN 1.152 nan 8.360 nan 0.000 0.381 261 G N -0.200 108.394 108.800 -0.344 0.000 2.184 261 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.264 261 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.264 261 G C 0.201 175.178 174.900 0.129 0.000 0.975 261 G CA 0.946 46.023 45.100 -0.039 0.000 0.642 261 G HN 0.300 nan 8.290 nan 0.000 0.536 262 K N -0.171 120.314 120.400 0.143 0.000 2.123 262 K HA 0.643 4.963 4.320 -0.000 0.000 0.259 262 K C 0.483 177.238 176.600 0.258 0.000 0.960 262 K CA -0.947 55.449 56.287 0.182 0.000 0.872 262 K CB 1.546 34.087 32.500 0.068 0.000 1.079 262 K HN 0.185 nan 8.250 nan 0.000 0.440 263 I N 4.473 125.160 120.570 0.195 0.000 2.436 263 I HA -0.067 4.103 4.170 -0.000 0.000 0.289 263 I C 1.117 177.251 176.117 0.030 0.000 1.083 263 I CA 0.134 61.466 61.300 0.054 0.000 1.372 263 I CB 0.319 38.390 38.000 0.119 0.000 1.408 263 I HN 0.526 nan 8.210 nan 0.000 0.516 264 L N 5.724 126.944 121.223 -0.005 0.000 2.249 264 L HA 0.182 4.522 4.340 -0.000 0.000 0.207 264 L C 0.825 177.668 176.870 -0.045 0.000 1.090 264 L CA 0.683 55.512 54.840 -0.019 0.000 0.802 264 L CB -0.162 41.879 42.059 -0.030 0.000 0.947 264 L HN 0.588 nan 8.230 nan 0.000 0.453 265 K N -0.133 120.255 120.400 -0.020 0.000 2.653 265 K HA 0.183 4.503 4.320 -0.000 0.000 0.274 265 K C -2.222 174.388 176.600 0.018 0.000 0.974 265 K CA -0.673 55.574 56.287 -0.068 0.000 0.868 265 K CB 1.478 33.886 32.500 -0.152 0.000 1.408 265 K HN 0.089 nan 8.250 nan 0.000 0.397 266 W N 2.972 124.088 121.300 -0.306 0.000 2.962 266 W HA 0.661 5.321 4.660 -0.000 0.000 0.341 266 W C -1.424 174.893 176.519 -0.338 0.000 1.155 266 W CA -0.711 56.298 57.345 -0.560 0.000 1.165 266 W CB 1.100 29.711 29.460 -1.415 0.000 1.435 266 W HN 0.711 nan 8.180 nan 0.000 0.546 267 E N 1.675 121.888 120.200 0.021 0.000 2.356 267 E HA 0.544 4.894 4.350 -0.000 0.000 0.275 267 E C -2.920 173.761 176.600 0.134 0.000 0.904 267 E CA -2.179 54.203 56.400 -0.031 0.000 0.757 267 E CB 2.914 32.630 29.700 0.025 0.000 1.232 267 E HN 0.006 nan 8.360 nan 0.000 0.442 268 P HA 0.112 nan 4.420 nan 0.000 0.276 268 P C -0.396 176.957 177.300 0.089 0.000 1.244 268 P CA -0.705 62.467 63.100 0.120 0.000 0.801 268 P CB 0.858 32.623 31.700 0.109 0.000 1.006 269 L N 2.328 123.578 121.223 0.045 0.000 2.410 269 L HA 0.236 4.576 4.340 -0.000 0.000 0.273 269 L C 0.730 177.685 176.870 0.141 0.000 1.144 269 L CA 1.007 55.882 54.840 0.059 0.000 0.863 269 L CB -0.031 42.016 42.059 -0.020 0.000 1.140 269 L HN 0.605 nan 8.230 nan 0.000 0.463 270 T N 1.546 116.297 114.554 0.328 0.000 2.762 270 T HA 0.937 5.287 4.350 -0.000 0.000 0.272 270 T C 0.358 175.099 174.700 0.068 0.000 0.982 270 T CA -0.313 61.851 62.100 0.107 0.000 1.013 270 T CB 1.010 69.865 68.868 -0.023 0.000 1.309 270 T HN 1.295 nan 8.240 nan 0.000 0.572 271 G N 0.245 109.039 108.800 -0.010 0.000 2.693 271 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.226 271 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.226 271 G C 0.752 175.666 174.900 0.023 0.000 1.354 271 G CA 0.867 45.966 45.100 -0.002 0.000 0.873 271 G HN 1.918 nan 8.290 nan 0.000 0.562 272 T N -1.545 113.039 114.554 0.050 0.000 3.081 272 T HA 0.575 4.925 4.350 -0.000 0.000 0.255 272 T C 1.188 175.995 174.700 0.178 0.000 1.113 272 T CA 1.667 63.833 62.100 0.110 0.000 1.082 272 T CB 0.036 68.997 68.868 0.156 0.000 0.939 272 T HN 2.150 nan 8.240 nan 0.000 0.506 273 A N 0.997 123.843 122.820 0.044 0.000 2.331 273 A HA 0.647 4.967 4.320 -0.000 0.000 0.283 273 A C 0.989 178.537 177.584 -0.061 0.000 1.142 273 A CA -0.774 51.217 52.037 -0.076 0.000 0.812 273 A CB 0.778 19.574 19.000 -0.340 0.000 1.074 273 A HN 0.192 nan 8.150 nan 0.000 0.497 274 K N 0.678 121.043 120.400 -0.058 0.000 2.378 274 K HA 0.138 4.458 4.320 -0.000 0.000 0.222 274 K C -0.128 176.190 176.600 -0.470 0.000 1.178 274 K CA 0.686 56.781 56.287 -0.320 0.000 0.827 274 K CB -0.014 32.242 32.500 -0.406 0.000 1.412 274 K HN 0.805 nan 8.250 nan 0.000 0.443 275 H N 0.982 119.978 119.070 -0.123 0.000 2.486 275 H HA 0.370 4.926 4.556 -0.000 0.000 0.239 275 H C -0.384 174.912 175.328 -0.052 0.000 1.480 275 H CA -0.209 55.723 56.048 -0.193 0.000 1.324 275 H CB 0.169 29.655 29.762 -0.460 0.000 1.486 275 H HN 0.050 nan 8.280 nan 0.000 0.544 276 I N 2.938 123.520 120.570 0.020 0.000 2.392 276 I HA 0.170 4.340 4.170 -0.000 0.000 0.295 276 I C 0.205 176.345 176.117 0.039 0.000 0.985 276 I CA -0.313 60.995 61.300 0.014 0.000 1.221 276 I CB 1.367 39.343 38.000 -0.040 0.000 1.366 276 I HN 0.512 nan 8.210 nan 0.000 0.467 277 E N 4.365 124.583 120.200 0.031 0.000 2.460 277 E HA 0.354 4.704 4.350 -0.000 0.000 0.277 277 E C -1.054 175.535 176.600 -0.017 0.000 1.010 277 E CA -0.910 55.504 56.400 0.023 0.000 0.838 277 E CB 1.136 30.866 29.700 0.051 0.000 1.448 277 E HN 0.486 nan 8.360 nan 0.000 0.462 278 E N -0.346 119.839 120.200 -0.026 0.000 2.230 278 E HA -0.183 4.166 4.350 -0.000 0.000 0.206 278 E C -0.796 175.758 176.600 -0.076 0.000 1.309 278 E CA 0.297 56.657 56.400 -0.067 0.000 0.697 278 E CB -1.754 27.870 29.700 -0.127 0.000 1.146 278 E HN 0.414 nan 8.360 nan 0.000 0.363 279 c N 1.235 119.793 118.600 -0.070 0.000 2.648 279 c HA 0.196 4.766 4.570 -0.000 0.000 0.419 279 c C 1.113 175.170 174.090 -0.056 0.000 1.352 279 c CA -0.195 56.094 56.329 -0.067 0.000 1.816 279 c CB 0.411 42.873 42.510 -0.079 0.000 2.598 279 c HN 0.361 nan 8.230 nan 0.000 0.598 280 S N 2.104 117.792 115.700 -0.021 0.000 2.474 280 S HA 0.485 4.955 4.470 -0.000 0.000 0.321 280 S C -0.383 174.234 174.600 0.028 0.000 1.080 280 S CA -0.454 57.762 58.200 0.027 0.000 1.106 280 S CB 0.539 63.794 63.200 0.092 0.000 0.984 280 S HN 0.853 nan 8.310 nan 0.000 0.464 281 c N 3.302 121.919 118.600 0.030 0.000 2.562 281 c HA 0.917 5.486 4.570 -0.000 0.000 0.332 281 c C -0.760 173.403 174.090 0.122 0.000 1.201 281 c CA -0.957 55.369 56.329 -0.004 0.000 1.803 281 c CB 0.426 42.908 42.510 -0.046 0.000 2.328 281 c HN 0.947 nan 8.230 nan 0.000 0.500 282 Y N -0.917 119.406 120.300 0.039 0.000 2.581 282 Y HA 0.758 5.308 4.550 -0.000 0.000 0.337 282 Y C -0.384 175.602 175.900 0.144 0.000 1.108 282 Y CA -0.926 57.261 58.100 0.146 0.000 1.033 282 Y CB 0.867 39.416 38.460 0.149 0.000 1.318 282 Y HN 0.855 nan 8.280 nan 0.000 0.459 283 G N 1.121 110.122 108.800 0.336 0.000 2.452 283 G HA2 0.660 4.620 3.960 -0.000 0.000 0.324 283 G HA3 0.660 4.620 3.960 -0.000 0.000 0.324 283 G C -1.742 173.393 174.900 0.392 0.000 1.214 283 G CA -0.969 44.234 45.100 0.173 0.000 0.947 283 G HN 0.999 nan 8.290 nan 0.000 0.478 284 E N 0.119 120.513 120.200 0.322 0.000 2.388 284 E HA 0.365 4.715 4.350 -0.000 0.000 0.282 284 E C -0.565 176.181 176.600 0.243 0.000 1.026 284 E CA -1.029 55.621 56.400 0.417 0.000 0.820 284 E CB 0.864 30.833 29.700 0.448 0.000 1.226 284 E HN 0.462 nan 8.360 nan 0.000 0.432 285 Q N 1.086 121.012 119.800 0.209 0.000 2.439 285 Q HA -0.257 4.083 4.340 -0.000 0.000 0.325 285 Q C 0.231 176.287 176.000 0.092 0.000 1.372 285 Q CA 0.659 56.533 55.803 0.118 0.000 0.909 285 Q CB -2.049 26.747 28.738 0.096 0.000 1.167 285 Q HN 1.529 nan 8.270 nan 0.000 0.418 286 A N -2.554 120.323 122.820 0.094 0.000 2.826 286 A HA -0.122 4.198 4.320 -0.000 0.000 0.274 286 A C 0.595 178.205 177.584 0.042 0.000 1.443 286 A CA 1.279 53.350 52.037 0.058 0.000 0.833 286 A CB -1.688 17.337 19.000 0.042 0.000 1.023 286 A HN 1.229 nan 8.150 nan 0.000 0.600 287 G N -1.995 106.835 108.800 0.049 0.000 2.659 287 G HA2 0.670 4.630 3.960 -0.000 0.000 0.296 287 G HA3 0.670 4.630 3.960 -0.000 0.000 0.296 287 G C -0.967 173.927 174.900 -0.009 0.000 1.369 287 G CA 0.044 45.158 45.100 0.023 0.000 0.937 287 G HN 1.090 nan 8.290 nan 0.000 0.485 288 V N 0.904 120.794 119.914 -0.041 0.000 2.417 288 V HA 0.607 4.727 4.120 -0.000 0.000 0.291 288 V C -0.022 175.961 176.094 -0.185 0.000 1.024 288 V CA -0.524 61.710 62.300 -0.110 0.000 0.861 288 V CB 1.685 33.466 31.823 -0.070 0.000 0.985 288 V HN 0.774 nan 8.190 nan 0.000 0.436 289 T N 3.964 118.278 114.554 -0.401 0.000 2.779 289 T HA 0.468 4.818 4.350 -0.000 0.000 0.280 289 T C -0.489 173.973 174.700 -0.395 0.000 0.987 289 T CA -0.262 61.574 62.100 -0.440 0.000 0.966 289 T CB 0.896 69.371 68.868 -0.655 0.000 0.933 289 T HN 0.712 nan 8.240 nan 0.000 0.442 290 c N 3.009 121.489 118.600 -0.200 0.000 2.408 290 c HA 0.692 5.262 4.570 -0.000 0.000 0.321 290 c C 0.517 174.556 174.090 -0.085 0.000 1.245 290 c CA -0.822 55.432 56.329 -0.126 0.000 1.523 290 c CB 1.139 43.585 42.510 -0.106 0.000 2.178 290 c HN 0.866 nan 8.230 nan 0.000 0.488 291 T N 2.397 116.924 114.554 -0.044 0.000 2.771 291 T HA 0.559 4.909 4.350 -0.000 0.000 0.281 291 T C 0.008 174.684 174.700 -0.040 0.000 0.982 291 T CA -0.206 61.872 62.100 -0.037 0.000 0.978 291 T CB 0.575 69.437 68.868 -0.011 0.000 0.930 291 T HN 0.825 nan 8.240 nan 0.000 0.447 292 c N 2.010 120.574 118.600 -0.060 0.000 3.188 292 c HA 0.776 5.346 4.570 -0.000 0.000 0.379 292 c C 0.134 174.200 174.090 -0.039 0.000 2.263 292 c CA -1.111 55.184 56.329 -0.057 0.000 1.616 292 c CB 1.299 43.766 42.510 -0.071 0.000 2.632 292 c HN 0.868 nan 8.230 nan 0.000 0.488 293 R N 0.930 121.417 120.500 -0.022 0.000 2.561 293 R HA 0.343 4.683 4.340 -0.000 0.000 0.297 293 R C -1.691 174.646 176.300 0.061 0.000 0.969 293 R CA -0.176 55.934 56.100 0.017 0.000 0.879 293 R CB 1.100 31.398 30.300 -0.004 0.000 1.178 293 R HN 0.850 nan 8.270 nan 0.000 0.445 294 D N 2.904 123.379 120.400 0.125 0.000 2.316 294 D HA 0.015 4.654 4.640 -0.000 0.000 0.245 294 D C 0.127 176.552 176.300 0.209 0.000 1.171 294 D CA -0.025 54.094 54.000 0.198 0.000 0.856 294 D CB 1.228 42.223 40.800 0.325 0.000 1.090 294 D HN 0.523 nan 8.370 nan 0.000 0.476 295 N N 3.361 122.192 118.700 0.218 0.000 2.512 295 N HA -0.061 4.679 4.740 -0.000 0.000 0.183 295 N C 0.923 176.668 175.510 0.391 0.000 1.073 295 N CA 0.537 53.736 53.050 0.250 0.000 0.911 295 N CB 0.053 38.679 38.487 0.231 0.000 0.964 295 N HN 0.518 nan 8.380 nan 0.000 0.447 296 W N 0.433 121.765 121.300 0.053 0.000 2.588 296 W HA 0.325 4.985 4.660 -0.000 0.000 0.277 296 W C 0.153 176.677 176.519 0.009 0.000 1.221 296 W CA 0.127 57.451 57.345 -0.035 0.000 1.355 296 W CB 0.147 29.509 29.460 -0.163 0.000 1.083 296 W HN -0.032 nan 8.180 nan 0.000 0.581 297 Q N -0.627 119.338 119.800 0.275 0.000 2.295 297 Q HA 0.409 4.749 4.340 -0.000 0.000 0.259 297 Q C -0.237 175.863 176.000 0.166 0.000 0.966 297 Q CA -0.333 55.568 55.803 0.163 0.000 0.763 297 Q CB 1.763 30.576 28.738 0.124 0.000 1.283 297 Q HN -0.062 nan 8.270 nan 0.000 0.445 298 G N 1.046 109.927 108.800 0.134 0.000 2.393 298 G HA2 0.421 4.380 3.960 -0.000 0.000 0.311 298 G HA3 0.421 4.380 3.960 -0.000 0.000 0.311 298 G C 0.458 175.429 174.900 0.118 0.000 1.067 298 G CA 0.219 45.394 45.100 0.126 0.000 1.000 298 G HN 0.650 nan 8.290 nan 0.000 0.422 299 S N 1.603 117.381 115.700 0.130 0.000 5.830 299 S HA 0.148 4.617 4.470 -0.000 0.000 0.119 299 S C 0.236 174.888 174.600 0.086 0.000 1.116 299 S CA -0.382 57.887 58.200 0.115 0.000 1.371 299 S CB 0.069 63.387 63.200 0.197 0.000 2.079 299 S HN 0.649 nan 8.310 nan 0.000 0.649 300 N N 2.589 121.362 118.700 0.122 0.000 2.479 300 N HA 0.384 5.124 4.740 -0.000 0.000 0.285 300 N C -0.921 174.731 175.510 0.236 0.000 1.075 300 N CA -0.452 52.675 53.050 0.128 0.000 0.967 300 N CB 0.907 39.466 38.487 0.120 0.000 1.137 300 N HN 0.416 nan 8.380 nan 0.000 0.472 301 R N 1.136 121.727 120.500 0.151 0.000 2.459 301 R HA 0.382 4.722 4.340 -0.000 0.000 0.281 301 R C -2.061 174.257 176.300 0.029 0.000 1.050 301 R CA -1.553 54.610 56.100 0.105 0.000 1.055 301 R CB 0.811 31.117 30.300 0.011 0.000 1.045 301 R HN 0.527 nan 8.270 nan 0.000 0.495 302 P HA 0.086 nan 4.420 nan 0.000 0.275 302 P C -0.757 176.384 177.300 -0.264 0.000 1.228 302 P CA -0.149 62.627 63.100 -0.540 0.000 0.786 302 P CB 1.016 32.374 31.700 -0.571 0.000 0.927 303 V N 4.311 124.077 119.914 -0.246 0.000 2.656 303 V HA 0.425 4.545 4.120 -0.000 0.000 0.307 303 V C 0.307 176.334 176.094 -0.112 0.000 1.051 303 V CA -0.623 61.599 62.300 -0.130 0.000 0.893 303 V CB 1.882 33.663 31.823 -0.071 0.000 0.999 303 V HN 0.379 nan 8.190 nan 0.000 0.426 304 I N 3.621 124.139 120.570 -0.086 0.000 2.406 304 I HA 0.505 4.675 4.170 -0.000 0.000 0.290 304 I C -0.556 175.538 176.117 -0.039 0.000 0.999 304 I CA -0.636 60.636 61.300 -0.047 0.000 1.124 304 I CB 1.960 39.918 38.000 -0.071 0.000 1.289 304 I HN 0.545 nan 8.210 nan 0.000 0.441 305 Q N 7.075 126.878 119.800 0.006 0.000 2.348 305 Q HA 0.595 4.934 4.340 -0.000 0.000 0.265 305 Q C -1.460 174.571 176.000 0.051 0.000 0.998 305 Q CA -0.137 55.665 55.803 -0.002 0.000 0.831 305 Q CB 1.229 29.967 28.738 -0.001 0.000 1.251 305 Q HN 0.573 nan 8.270 nan 0.000 0.456 306 I N 2.772 123.364 120.570 0.038 0.000 2.378 306 I HA 0.313 4.483 4.170 -0.000 0.000 0.291 306 I C -0.497 175.666 176.117 0.078 0.000 0.992 306 I CA -0.908 60.451 61.300 0.098 0.000 1.154 306 I CB 1.766 39.812 38.000 0.077 0.000 1.315 306 I HN 0.551 nan 8.210 nan 0.000 0.448 307 D N 9.105 129.561 120.400 0.092 0.000 2.428 307 D HA 0.225 4.864 4.640 -0.000 0.000 0.221 307 D C -1.795 174.537 176.300 0.052 0.000 1.123 307 D CA -2.277 51.750 54.000 0.045 0.000 0.869 307 D CB 1.635 42.441 40.800 0.009 0.000 1.032 307 D HN 0.231 nan 8.370 nan 0.000 0.506 308 P HA -0.033 nan 4.420 nan 0.000 0.245 308 P C 1.086 178.367 177.300 -0.031 0.000 1.212 308 P CA 0.124 63.263 63.100 0.065 0.000 0.774 308 P CB 0.772 32.511 31.700 0.066 0.000 0.999 309 V N 0.450 120.335 119.914 -0.049 0.000 2.581 309 V HA 0.060 4.180 4.120 -0.000 0.000 0.240 309 V C 2.696 178.721 176.094 -0.115 0.000 1.054 309 V CA 1.712 63.970 62.300 -0.069 0.000 1.076 309 V CB -1.360 30.439 31.823 -0.040 0.000 0.748 309 V HN 0.044 nan 8.190 nan 0.000 0.474 310 A N -0.682 122.070 122.820 -0.113 0.000 2.014 310 A HA 0.020 4.340 4.320 -0.000 0.000 0.218 310 A C 1.363 178.801 177.584 -0.244 0.000 1.163 310 A CA 0.968 52.919 52.037 -0.143 0.000 0.652 310 A CB -0.502 18.438 19.000 -0.101 0.000 0.808 310 A HN 0.550 nan 8.150 nan 0.000 0.449 311 M N 0.191 119.593 119.600 -0.330 0.000 2.347 311 M HA -0.146 4.334 4.480 -0.000 0.000 0.198 311 M C -0.030 176.022 176.300 -0.413 0.000 0.549 311 M CA 0.801 55.646 55.300 -0.758 0.000 0.481 311 M CB -2.658 29.233 32.600 -1.183 0.000 1.393 311 M HN 0.642 nan 8.290 nan 0.000 0.905 312 T N -2.640 111.868 114.554 -0.076 0.000 2.901 312 T HA 0.916 5.266 4.350 -0.000 0.000 0.293 312 T C -0.550 174.259 174.700 0.182 0.000 1.084 312 T CA -0.780 61.347 62.100 0.046 0.000 1.008 312 T CB 2.799 71.626 68.868 -0.068 0.000 1.170 312 T HN 0.521 nan 8.240 nan 0.000 0.509 313 H N -0.888 118.204 119.070 0.037 0.000 2.977 313 H HA 0.798 5.354 4.556 -0.000 0.000 0.350 313 H C -1.059 174.266 175.328 -0.005 0.000 1.238 313 H CA -0.797 55.266 56.048 0.025 0.000 1.124 313 H CB 1.434 31.216 29.762 0.032 0.000 1.866 313 H HN 0.978 nan 8.280 nan 0.000 0.550 314 T N -1.133 113.429 114.554 0.013 0.000 2.907 314 T HA 0.655 5.005 4.350 -0.000 0.000 0.290 314 T C -0.335 174.408 174.700 0.071 0.000 1.066 314 T CA -0.602 61.474 62.100 -0.039 0.000 1.012 314 T CB 1.652 70.499 68.868 -0.034 0.000 1.184 314 T HN 0.948 nan 8.240 nan 0.000 0.522 315 S N 0.000 115.719 115.700 0.032 0.000 2.618 315 S HA 0.833 5.303 4.470 -0.000 0.000 0.277 315 S C -1.239 173.352 174.600 -0.015 0.000 1.138 315 S CA -0.774 57.429 58.200 0.005 0.000 0.844 315 S CB 2.225 65.432 63.200 0.012 0.000 1.127 315 S HN 1.385 nan 8.310 nan 0.000 0.474 316 Q N 0.041 119.801 119.800 -0.067 0.000 2.919 316 Q HA 0.467 4.807 4.340 -0.000 0.000 0.323 316 Q C -2.090 173.838 176.000 -0.121 0.000 0.829 316 Q CA -1.003 54.803 55.803 0.005 0.000 0.803 316 Q CB 0.421 29.188 28.738 0.047 0.000 1.423 316 Q HN 0.688 nan 8.270 nan 0.000 0.478 317 Y N 0.044 120.360 120.300 0.027 0.000 2.509 317 Y HA 0.543 5.092 4.550 -0.000 0.000 0.341 317 Y C 0.141 176.055 175.900 0.023 0.000 1.038 317 Y CA -1.008 57.109 58.100 0.029 0.000 1.089 317 Y CB 1.686 40.171 38.460 0.042 0.000 1.241 317 Y HN 0.477 nan 8.280 nan 0.000 0.468 318 I N 2.261 122.925 120.570 0.158 0.000 2.581 318 I HA -0.135 4.035 4.170 -0.000 0.000 0.285 318 I C 0.481 176.659 176.117 0.101 0.000 1.129 318 I CA 0.220 61.576 61.300 0.094 0.000 1.397 318 I CB 0.306 38.335 38.000 0.048 0.000 1.399 318 I HN 0.834 nan 8.210 nan 0.000 0.537 319 c N 3.499 122.142 118.600 0.072 0.000 2.446 319 c HA -0.081 4.489 4.570 -0.000 0.000 0.279 319 c C 1.823 175.924 174.090 0.018 0.000 1.366 319 c CA 0.169 56.529 56.329 0.053 0.000 1.763 319 c CB -0.895 41.639 42.510 0.041 0.000 1.929 319 c HN 0.861 nan 8.230 nan 0.000 0.509 320 S N 2.004 117.705 115.700 0.000 0.000 2.552 320 S HA 0.041 4.511 4.470 -0.000 0.000 0.289 320 S C -0.951 173.610 174.600 -0.064 0.000 1.304 320 S CA -0.682 57.499 58.200 -0.032 0.000 1.063 320 S CB 0.731 63.906 63.200 -0.041 0.000 0.848 320 S HN 0.352 nan 8.310 nan 0.000 0.499 321 P HA 0.011 nan 4.420 nan 0.000 0.239 321 P C -0.042 177.164 177.300 -0.156 0.000 1.184 321 P CA 0.273 63.281 63.100 -0.154 0.000 0.760 321 P CB -0.150 31.473 31.700 -0.128 0.000 0.884 322 V N 2.451 122.296 119.914 -0.115 0.000 2.352 322 V HA 0.046 4.166 4.120 -0.000 0.000 0.253 322 V C 0.887 176.914 176.094 -0.112 0.000 1.083 322 V CA -0.038 62.195 62.300 -0.111 0.000 0.993 322 V CB -0.461 31.302 31.823 -0.099 0.000 1.111 322 V HN -0.012 nan 8.190 nan 0.000 0.490 323 L N 4.835 125.983 121.223 -0.125 0.000 2.350 323 L HA 0.433 4.773 4.340 -0.000 0.000 0.275 323 L C 1.196 178.014 176.870 -0.087 0.000 1.099 323 L CA -0.042 54.736 54.840 -0.103 0.000 0.808 323 L CB 1.364 43.352 42.059 -0.119 0.000 1.149 323 L HN 0.725 nan 8.230 nan 0.000 0.442 324 T N -4.081 110.432 114.554 -0.068 0.000 3.111 324 T HA 0.142 4.492 4.350 -0.000 0.000 0.284 324 T C 0.245 174.916 174.700 -0.049 0.000 0.983 324 T CA -0.501 61.545 62.100 -0.089 0.000 0.900 324 T CB 0.152 68.940 68.868 -0.135 0.000 1.132 324 T HN 0.423 nan 8.240 nan 0.000 0.531 325 D N 1.935 122.330 120.400 -0.007 0.000 2.447 325 D HA 0.320 4.960 4.640 -0.000 0.000 0.265 325 D C -0.519 175.798 176.300 0.029 0.000 1.250 325 D CA -0.264 53.750 54.000 0.023 0.000 1.046 325 D CB 1.067 41.899 40.800 0.054 0.000 1.095 325 D HN 0.364 nan 8.370 nan 0.000 0.555 326 N N 0.429 119.161 118.700 0.053 0.000 2.537 326 N HA 0.190 4.930 4.740 -0.000 0.000 0.281 326 N C -2.997 172.559 175.510 0.076 0.000 1.097 326 N CA -1.119 51.970 53.050 0.064 0.000 0.964 326 N CB 2.257 40.793 38.487 0.083 0.000 1.588 326 N HN 0.025 nan 8.380 nan 0.000 0.511 327 P HA 0.215 nan 4.420 nan 0.000 0.271 327 P C -0.913 176.420 177.300 0.054 0.000 1.233 327 P CA 0.115 63.249 63.100 0.058 0.000 0.789 327 P CB 0.717 32.448 31.700 0.053 0.000 0.951 328 R N -0.331 120.197 120.500 0.047 0.000 2.710 328 R HA 0.679 5.019 4.340 -0.000 0.000 0.270 328 R C -3.032 173.297 176.300 0.049 0.000 1.021 328 R CA -2.128 54.001 56.100 0.049 0.000 0.889 328 R CB 0.081 30.397 30.300 0.026 0.000 1.243 328 R HN 0.127 nan 8.270 nan 0.000 0.464 329 P HA 0.076 nan 4.420 nan 0.000 0.273 329 P C -0.760 176.552 177.300 0.021 0.000 1.250 329 P CA -0.516 62.633 63.100 0.080 0.000 0.793 329 P CB 0.393 32.213 31.700 0.200 0.000 1.011 330 N N 0.902 119.611 118.700 0.016 0.000 2.416 330 N HA 0.004 4.744 4.740 -0.000 0.000 0.246 330 N C -0.308 175.156 175.510 -0.077 0.000 1.260 330 N CA 0.297 53.334 53.050 -0.021 0.000 0.897 330 N CB -0.110 38.374 38.487 -0.004 0.000 1.110 330 N HN 0.362 nan 8.380 nan 0.000 0.439 331 D N 2.085 122.426 120.400 -0.098 0.000 2.434 331 D HA 0.111 4.751 4.640 -0.000 0.000 0.252 331 D C -1.421 174.793 176.300 -0.143 0.000 1.185 331 D CA -0.423 53.486 54.000 -0.151 0.000 0.886 331 D CB 0.389 41.122 40.800 -0.113 0.000 1.148 331 D HN 0.336 nan 8.370 nan 0.000 0.483 332 P HA 0.191 nan 4.420 nan 0.000 0.312 332 P C 0.447 177.694 177.300 -0.088 0.000 1.308 332 P CA -0.389 62.634 63.100 -0.129 0.000 0.743 332 P CB 0.763 32.357 31.700 -0.177 0.000 1.364 333 T N -1.461 113.071 114.554 -0.037 0.000 3.009 333 T HA 0.114 4.463 4.350 -0.000 0.000 0.258 333 T C 0.701 175.386 174.700 -0.026 0.000 1.063 333 T CA 0.693 62.777 62.100 -0.028 0.000 1.139 333 T CB -0.130 68.735 68.868 -0.006 0.000 0.890 333 T HN 0.150 nan 8.240 nan 0.000 0.471 334 V N 0.956 120.865 119.914 -0.008 0.000 2.588 334 V HA 0.765 4.885 4.120 -0.000 0.000 0.304 334 V C 0.496 176.601 176.094 0.019 0.000 1.042 334 V CA -1.010 61.298 62.300 0.013 0.000 0.877 334 V CB 1.614 33.461 31.823 0.040 0.000 0.996 334 V HN 0.387 nan 8.190 nan 0.000 0.425 335 G N 3.011 111.814 108.800 0.006 0.000 2.828 335 G HA2 0.663 4.623 3.960 -0.000 0.000 0.244 335 G HA3 0.663 4.623 3.960 -0.000 0.000 0.244 335 G C -0.927 174.029 174.900 0.093 0.000 1.365 335 G CA -0.649 44.462 45.100 0.018 0.000 1.041 335 G HN 0.484 nan 8.290 nan 0.000 0.560 336 K N -1.041 119.416 120.400 0.095 0.000 2.443 336 K HA 0.341 4.661 4.320 -0.000 0.000 0.252 336 K C -0.164 176.473 176.600 0.063 0.000 0.933 336 K CA -0.635 55.695 56.287 0.071 0.000 0.792 336 K CB 1.974 34.508 32.500 0.055 0.000 1.185 336 K HN 0.418 nan 8.250 nan 0.000 0.425 337 c N 0.865 119.502 118.600 0.062 0.000 2.551 337 c HA 0.100 4.670 4.570 -0.000 0.000 0.277 337 c C 1.211 175.390 174.090 0.148 0.000 1.349 337 c CA 0.083 56.470 56.329 0.097 0.000 1.750 337 c CB -0.258 42.294 42.510 0.070 0.000 2.058 337 c HN 0.715 nan 8.230 nan 0.000 0.518 338 N N 0.458 119.213 118.700 0.092 0.000 2.143 338 N HA 0.164 4.904 4.740 -0.000 0.000 0.229 338 N C -1.281 174.229 175.510 0.000 0.000 1.294 338 N CA 0.294 53.424 53.050 0.134 0.000 0.883 338 N CB 0.998 39.535 38.487 0.083 0.000 1.148 338 N HN 0.552 nan 8.380 nan 0.000 0.511 339 D N -0.211 120.021 120.400 -0.280 0.000 2.583 339 D HA 0.334 4.974 4.640 -0.000 0.000 0.248 339 D C -2.762 173.026 176.300 -0.854 0.000 1.209 339 D CA -1.218 52.475 54.000 -0.510 0.000 0.848 339 D CB 2.536 43.217 40.800 -0.198 0.000 1.431 339 D HN -0.151 nan 8.370 nan 0.000 0.436 340 P HA 0.049 nan 4.420 nan 0.000 0.271 340 P C -1.146 176.076 177.300 -0.131 0.000 1.218 340 P CA -0.217 62.641 63.100 -0.403 0.000 0.780 340 P CB 0.231 31.853 31.700 -0.130 0.000 0.901 341 Y N 4.696 124.924 120.300 -0.120 0.000 2.411 341 Y HA 0.205 4.755 4.550 -0.000 0.000 0.333 341 Y C -1.909 173.970 175.900 -0.034 0.000 1.186 341 Y CA -1.897 56.167 58.100 -0.061 0.000 1.381 341 Y CB -0.223 38.216 38.460 -0.035 0.000 1.273 341 Y HN 0.330 nan 8.280 nan 0.000 0.546 342 P HA 0.083 nan 4.420 nan 0.000 0.258 342 P C -0.378 176.909 177.300 -0.022 0.000 1.172 342 P CA 0.818 63.787 63.100 -0.219 0.000 0.762 342 P CB 0.264 31.767 31.700 -0.329 0.000 0.764 343 G N 2.629 111.445 108.800 0.026 0.000 2.921 343 G HA2 0.413 4.372 3.960 -0.000 0.000 0.291 343 G HA3 0.413 4.372 3.960 -0.000 0.000 0.291 343 G C -0.916 174.007 174.900 0.040 0.000 1.370 343 G CA -0.664 44.477 45.100 0.069 0.000 0.847 343 G HN 0.539 nan 8.290 nan 0.000 0.532 344 N N -0.505 118.223 118.700 0.048 0.000 2.434 344 N HA 0.110 4.850 4.740 -0.000 0.000 0.266 344 N C 0.276 175.807 175.510 0.035 0.000 1.223 344 N CA -0.437 52.629 53.050 0.027 0.000 0.972 344 N CB 2.049 40.552 38.487 0.027 0.000 1.207 344 N HN 0.639 nan 8.380 nan 0.000 0.525 345 N N -0.335 118.369 118.700 0.006 0.000 2.454 345 N HA 0.011 4.751 4.740 -0.000 0.000 0.177 345 N C 0.054 175.578 175.510 0.024 0.000 1.049 345 N CA 0.183 53.227 53.050 -0.009 0.000 0.887 345 N CB 0.194 38.622 38.487 -0.099 0.000 1.095 345 N HN 0.500 nan 8.380 nan 0.000 0.446 346 N N 0.902 119.614 118.700 0.021 0.000 2.395 346 N HA -0.018 4.722 4.740 -0.000 0.000 0.175 346 N C -0.236 175.306 175.510 0.053 0.000 1.029 346 N CA 0.663 53.729 53.050 0.025 0.000 0.897 346 N CB 0.190 38.682 38.487 0.008 0.000 0.991 346 N HN 0.335 nan 8.380 nan 0.000 0.441 347 N N -0.994 117.745 118.700 0.065 0.000 2.542 347 N HA 0.081 4.820 4.740 -0.000 0.000 0.253 347 N C 0.221 175.785 175.510 0.089 0.000 1.461 347 N CA -0.119 52.976 53.050 0.075 0.000 1.115 347 N CB -0.605 37.918 38.487 0.059 0.000 1.439 347 N HN 0.069 nan 8.380 nan 0.000 0.533 348 G N 0.435 109.289 108.800 0.089 0.000 2.332 348 G HA2 0.310 4.270 3.960 -0.000 0.000 0.311 348 G HA3 0.310 4.270 3.960 -0.000 0.000 0.311 348 G C -0.449 174.507 174.900 0.094 0.000 1.392 348 G CA 0.342 45.493 45.100 0.085 0.000 1.110 348 G HN 0.365 nan 8.290 nan 0.000 0.594 349 V N -0.996 118.952 119.914 0.056 0.000 2.851 349 V HA 0.488 4.608 4.120 -0.000 0.000 0.307 349 V C -0.137 175.885 176.094 -0.120 0.000 1.129 349 V CA -1.034 61.289 62.300 0.039 0.000 0.932 349 V CB 1.946 33.856 31.823 0.146 0.000 1.024 349 V HN 0.896 nan 8.190 nan 0.000 0.426 350 K N 3.736 123.856 120.400 -0.468 0.000 2.448 350 K HA 0.546 4.866 4.320 -0.000 0.000 0.278 350 K C 0.064 176.571 176.600 -0.156 0.000 1.009 350 K CA 0.956 56.964 56.287 -0.465 0.000 0.995 350 K CB 0.653 32.569 32.500 -0.973 0.000 0.917 350 K HN 1.010 nan 8.250 nan 0.000 0.481 351 G N 2.386 111.157 108.800 -0.049 0.000 2.663 351 G HA2 0.641 4.601 3.960 -0.000 0.000 0.299 351 G HA3 0.641 4.601 3.960 -0.000 0.000 0.299 351 G C -1.654 173.305 174.900 0.099 0.000 1.372 351 G CA -0.828 44.308 45.100 0.061 0.000 0.781 351 G HN 0.637 nan 8.290 nan 0.000 0.491 352 F N -1.140 118.768 119.950 -0.070 0.000 2.789 352 F HA 0.898 5.425 4.527 -0.000 0.000 0.319 352 F C -0.416 175.333 175.800 -0.085 0.000 1.168 352 F CA -0.885 57.056 58.000 -0.098 0.000 0.934 352 F CB 1.626 40.542 39.000 -0.139 0.000 1.375 352 F HN 1.173 nan 8.300 nan 0.000 0.480 353 S N -0.523 115.025 115.700 -0.253 0.000 2.588 353 S HA 0.684 5.153 4.470 -0.000 0.000 0.269 353 S C -2.399 172.184 174.600 -0.029 0.000 1.157 353 S CA -0.797 57.266 58.200 -0.229 0.000 0.824 353 S CB 1.477 64.604 63.200 -0.121 0.000 1.126 353 S HN 0.785 nan 8.310 nan 0.000 0.464 354 Y N 0.717 121.123 120.300 0.176 0.000 2.345 354 Y HA 0.582 5.132 4.550 -0.000 0.000 0.331 354 Y C -0.539 175.477 175.900 0.194 0.000 0.959 354 Y CA -0.726 57.439 58.100 0.108 0.000 1.204 354 Y CB 1.603 40.081 38.460 0.030 0.000 1.135 354 Y HN 0.570 nan 8.280 nan 0.000 0.477 355 L N 4.126 125.572 121.223 0.371 0.000 2.295 355 L HA 0.440 4.780 4.340 -0.000 0.000 0.281 355 L C -0.542 176.488 176.870 0.266 0.000 1.018 355 L CA -0.220 54.779 54.840 0.264 0.000 0.841 355 L CB 1.191 43.373 42.059 0.206 0.000 1.218 355 L HN 0.583 nan 8.230 nan 0.000 0.424 356 D N 2.522 123.045 120.400 0.206 0.000 3.404 356 D HA 0.357 4.997 4.640 -0.000 0.000 0.329 356 D C 0.641 177.015 176.300 0.122 0.000 1.421 356 D CA 0.727 54.833 54.000 0.177 0.000 0.742 356 D CB 0.544 41.460 40.800 0.193 0.000 1.290 356 D HN 0.658 nan 8.370 nan 0.000 0.600 357 G N 0.445 109.303 108.800 0.097 0.000 2.561 357 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.289 357 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.289 357 G C 1.242 176.172 174.900 0.051 0.000 1.169 357 G CA 0.241 45.380 45.100 0.065 0.000 0.980 357 G HN 0.762 nan 8.290 nan 0.000 0.550 358 G N 0.274 109.099 108.800 0.041 0.000 2.679 358 G HA2 0.126 4.086 3.960 -0.000 0.000 0.212 358 G HA3 0.126 4.086 3.960 -0.000 0.000 0.212 358 G C 1.060 175.981 174.900 0.036 0.000 1.137 358 G CA 1.332 46.446 45.100 0.024 0.000 0.787 358 G HN 0.863 nan 8.290 nan 0.000 0.534 359 N N 0.517 119.265 118.700 0.081 0.000 2.378 359 N HA 0.111 4.851 4.740 -0.000 0.000 0.243 359 N C -0.247 175.409 175.510 0.243 0.000 1.137 359 N CA -0.098 53.040 53.050 0.148 0.000 0.862 359 N CB -0.015 38.547 38.487 0.123 0.000 1.116 359 N HN -0.118 nan 8.380 nan 0.000 0.499 360 T N 0.470 115.106 114.554 0.137 0.000 2.771 360 T HA 0.313 4.663 4.350 -0.000 0.000 0.291 360 T C -0.887 173.903 174.700 0.150 0.000 0.954 360 T CA -0.053 62.154 62.100 0.179 0.000 1.045 360 T CB 0.438 69.357 68.868 0.084 0.000 0.917 360 T HN 0.164 nan 8.240 nan 0.000 0.484 361 W N 2.864 124.262 121.300 0.163 0.000 2.819 361 W HA 0.663 5.323 4.660 -0.000 0.000 0.337 361 W C -0.967 175.582 176.519 0.049 0.000 1.077 361 W CA -0.877 56.568 57.345 0.165 0.000 1.226 361 W CB 1.141 30.825 29.460 0.372 0.000 1.419 361 W HN 0.339 nan 8.180 nan 0.000 0.502 362 L N 2.629 123.937 121.223 0.141 0.000 2.346 362 L HA 0.879 5.219 4.340 -0.000 0.000 0.274 362 L C 0.561 177.270 176.870 -0.269 0.000 1.007 362 L CA -1.040 53.726 54.840 -0.123 0.000 0.818 362 L CB 1.469 43.454 42.059 -0.124 0.000 1.284 362 L HN 0.572 nan 8.230 nan 0.000 0.424 363 G N 1.876 110.317 108.800 -0.597 0.000 2.417 363 G HA2 0.829 4.788 3.960 -0.000 0.000 0.334 363 G HA3 0.829 4.788 3.960 -0.000 0.000 0.334 363 G C -1.004 173.552 174.900 -0.574 0.000 1.150 363 G CA -0.505 44.218 45.100 -0.628 0.000 0.923 363 G HN 0.780 nan 8.290 nan 0.000 0.485 364 R N -0.824 119.151 120.500 -0.875 0.000 2.690 364 R HA 0.571 4.911 4.340 -0.000 0.000 0.269 364 R C -0.346 175.480 176.300 -0.789 0.000 1.037 364 R CA -0.809 54.914 56.100 -0.627 0.000 0.877 364 R CB 0.382 30.485 30.300 -0.327 0.000 1.255 364 R HN 0.666 nan 8.270 nan 0.000 0.467 365 T N -0.768 113.612 114.554 -0.289 0.000 2.856 365 T HA 0.231 4.581 4.350 -0.000 0.000 0.306 365 T C 1.412 176.044 174.700 -0.114 0.000 1.062 365 T CA -0.558 61.487 62.100 -0.093 0.000 1.083 365 T CB 0.524 69.442 68.868 0.083 0.000 0.984 365 T HN 0.560 nan 8.240 nan 0.000 0.542 366 I N 0.701 121.242 120.570 -0.049 0.000 2.277 366 I HA -0.020 4.150 4.170 -0.000 0.000 0.243 366 I C 2.002 178.106 176.117 -0.021 0.000 1.094 366 I CA 0.455 61.727 61.300 -0.045 0.000 1.393 366 I CB -0.362 37.625 38.000 -0.022 0.000 1.078 366 I HN 0.713 nan 8.210 nan 0.000 0.417 367 S N 0.718 116.423 115.700 0.009 0.000 2.560 367 S HA 0.026 4.496 4.470 -0.000 0.000 0.284 367 S C 1.209 175.823 174.600 0.023 0.000 1.327 367 S CA -0.252 57.962 58.200 0.023 0.000 1.055 367 S CB 1.289 64.520 63.200 0.053 0.000 0.868 367 S HN 0.222 nan 8.310 nan 0.000 0.506 368 V N 2.502 122.427 119.914 0.019 0.000 3.129 368 V HA 0.339 4.459 4.120 -0.000 0.000 0.259 368 V C 1.516 177.632 176.094 0.038 0.000 1.116 368 V CA 1.335 63.647 62.300 0.019 0.000 1.127 368 V CB -0.829 31.001 31.823 0.011 0.000 0.742 368 V HN 0.877 nan 8.190 nan 0.000 0.474 369 A N 0.599 123.450 122.820 0.051 0.000 2.141 369 A HA 0.552 4.872 4.320 -0.000 0.000 0.201 369 A C 1.283 178.918 177.584 0.084 0.000 1.344 369 A CA 0.685 52.759 52.037 0.060 0.000 0.971 369 A CB 0.193 19.224 19.000 0.052 0.000 1.035 369 A HN 0.779 nan 8.150 nan 0.000 0.480 370 S N -0.957 114.812 115.700 0.114 0.000 2.677 370 S HA 0.640 5.110 4.470 -0.000 0.000 0.304 370 S C -0.483 174.236 174.600 0.200 0.000 1.108 370 S CA -0.765 57.534 58.200 0.166 0.000 0.944 370 S CB 1.134 64.476 63.200 0.237 0.000 1.127 370 S HN 0.217 nan 8.310 nan 0.000 0.511 371 R N 1.729 122.376 120.500 0.246 0.000 3.701 371 R HA 0.347 4.687 4.340 -0.000 0.000 0.210 371 R C -0.313 176.220 176.300 0.388 0.000 1.598 371 R CA -0.057 56.207 56.100 0.274 0.000 1.427 371 R CB -0.076 30.364 30.300 0.234 0.000 1.339 371 R HN 0.726 nan 8.270 nan 0.000 0.720 372 S N -0.259 115.609 115.700 0.280 0.000 2.571 372 S HA 0.775 5.245 4.470 -0.000 0.000 0.284 372 S C 0.047 174.706 174.600 0.100 0.000 1.128 372 S CA -0.318 57.990 58.200 0.181 0.000 0.970 372 S CB 2.139 65.362 63.200 0.037 0.000 1.039 372 S HN 0.652 nan 8.310 nan 0.000 0.485 373 G N 1.123 109.977 108.800 0.090 0.000 2.787 373 G HA2 0.106 4.066 3.960 -0.000 0.000 0.685 373 G HA3 0.106 4.066 3.960 -0.000 0.000 0.685 373 G C -1.280 173.746 174.900 0.210 0.000 1.437 373 G CA -0.382 44.779 45.100 0.102 0.000 0.872 373 G HN 1.701 nan 8.290 nan 0.000 0.566 374 Y N 0.562 120.910 120.300 0.079 0.000 2.480 374 Y HA 0.569 5.119 4.550 -0.000 0.000 0.329 374 Y C -0.326 175.622 175.900 0.080 0.000 1.127 374 Y CA -0.080 58.070 58.100 0.083 0.000 1.037 374 Y CB 1.681 40.219 38.460 0.130 0.000 1.320 374 Y HN 1.112 nan 8.280 nan 0.000 0.446 375 E N 4.923 124.936 120.200 -0.311 0.000 2.413 375 E HA 0.581 4.931 4.350 -0.000 0.000 0.277 375 E C -1.802 174.680 176.600 -0.197 0.000 0.958 375 E CA -1.261 55.081 56.400 -0.095 0.000 0.779 375 E CB 2.264 31.929 29.700 -0.058 0.000 1.278 375 E HN 0.378 nan 8.360 nan 0.000 0.456 376 M N 2.288 121.901 119.600 0.023 0.000 2.364 376 M HA 0.478 4.958 4.480 -0.000 0.000 0.334 376 M C -1.009 175.486 176.300 0.325 0.000 1.107 376 M CA -0.707 54.648 55.300 0.093 0.000 0.988 376 M CB 1.006 33.623 32.600 0.029 0.000 1.673 376 M HN 0.599 nan 8.290 nan 0.000 0.441 377 L N 2.298 123.664 121.223 0.238 0.000 2.385 377 L HA 0.520 4.860 4.340 -0.000 0.000 0.273 377 L C 0.045 176.771 176.870 -0.239 0.000 0.990 377 L CA -0.701 54.157 54.840 0.029 0.000 0.821 377 L CB 2.344 44.364 42.059 -0.065 0.000 1.279 377 L HN 0.617 nan 8.230 nan 0.000 0.412 378 K N 2.738 122.649 120.400 -0.815 0.000 2.316 378 K HA 0.468 4.788 4.320 -0.000 0.000 0.289 378 K C -1.174 175.109 176.600 -0.528 0.000 1.070 378 K CA -0.304 55.237 56.287 -1.243 0.000 0.928 378 K CB 0.877 32.436 32.500 -1.568 0.000 1.039 378 K HN 0.409 nan 8.250 nan 0.000 0.480 379 V N 7.436 127.140 119.914 -0.350 0.000 2.380 379 V HA 0.215 4.335 4.120 -0.000 0.000 0.268 379 V C -2.381 173.637 176.094 -0.126 0.000 1.008 379 V CA -1.983 60.207 62.300 -0.183 0.000 0.823 379 V CB 0.979 32.730 31.823 -0.121 0.000 1.053 379 V HN 0.798 nan 8.190 nan 0.000 0.446 380 P HA 0.092 nan 4.420 nan 0.000 0.261 380 P C 0.580 177.862 177.300 -0.030 0.000 1.183 380 P CA 0.646 63.708 63.100 -0.064 0.000 0.761 380 P CB 0.140 31.807 31.700 -0.056 0.000 0.785 381 N N 1.436 120.134 118.700 -0.003 0.000 2.725 381 N HA -0.251 4.489 4.740 -0.000 0.000 0.249 381 N C 1.057 176.573 175.510 0.009 0.000 1.103 381 N CA 0.965 54.022 53.050 0.013 0.000 0.707 381 N CB -1.338 37.154 38.487 0.010 0.000 1.043 381 N HN 0.527 nan 8.380 nan 0.000 0.553 382 A N 0.224 123.045 122.820 0.002 0.000 1.986 382 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 382 A C 2.259 179.854 177.584 0.019 0.000 1.171 382 A CA 1.709 53.746 52.037 -0.001 0.000 0.640 382 A CB -0.218 18.776 19.000 -0.010 0.000 0.811 382 A HN 0.325 nan 8.150 nan 0.000 0.451 383 L N 0.060 121.304 121.223 0.035 0.000 2.083 383 L HA -0.089 4.251 4.340 -0.000 0.000 0.209 383 L C 2.331 179.226 176.870 0.042 0.000 1.083 383 L CA 2.819 57.686 54.840 0.044 0.000 0.752 383 L CB -0.447 41.645 42.059 0.054 0.000 0.899 383 L HN 0.556 nan 8.230 nan 0.000 0.433 384 T N -5.262 109.313 114.554 0.034 0.000 3.003 384 T HA 0.172 4.522 4.350 -0.000 0.000 0.261 384 T C 0.296 175.011 174.700 0.024 0.000 1.003 384 T CA -0.136 61.983 62.100 0.032 0.000 0.917 384 T CB -0.069 68.817 68.868 0.030 0.000 1.084 384 T HN 0.193 nan 8.240 nan 0.000 0.522 385 D N 2.766 123.177 120.400 0.017 0.000 2.441 385 D HA 0.233 4.873 4.640 -0.000 0.000 0.231 385 D C 0.171 176.474 176.300 0.005 0.000 1.073 385 D CA -0.597 53.408 54.000 0.009 0.000 0.850 385 D CB 1.315 42.116 40.800 0.001 0.000 1.062 385 D HN 0.205 nan 8.370 nan 0.000 0.524 386 D N 2.589 122.995 120.400 0.009 0.000 2.363 386 D HA -0.056 4.584 4.640 -0.000 0.000 0.226 386 D C 0.855 177.152 176.300 -0.005 0.000 1.020 386 D CA 0.342 54.347 54.000 0.008 0.000 0.892 386 D CB 0.051 40.864 40.800 0.021 0.000 0.900 386 D HN 0.319 nan 8.370 nan 0.000 0.531 387 R N 0.009 120.503 120.500 -0.009 0.000 2.437 387 R HA 0.150 4.490 4.340 -0.000 0.000 0.257 387 R C 0.194 176.477 176.300 -0.028 0.000 0.927 387 R CA -0.028 56.061 56.100 -0.018 0.000 1.078 387 R CB 0.609 30.902 30.300 -0.011 0.000 1.161 387 R HN 0.138 nan 8.270 nan 0.000 0.529 388 S N 1.386 117.069 115.700 -0.030 0.000 2.525 388 S HA 0.171 4.641 4.470 -0.000 0.000 0.285 388 S C 0.053 174.621 174.600 -0.054 0.000 1.283 388 S CA -0.234 57.943 58.200 -0.039 0.000 1.072 388 S CB 0.974 64.152 63.200 -0.035 0.000 0.867 388 S HN -0.107 nan 8.310 nan 0.000 0.492 389 K N 2.191 122.556 120.400 -0.059 0.000 2.352 389 K HA 0.643 4.963 4.320 -0.000 0.000 0.240 389 K C -3.004 173.546 176.600 -0.084 0.000 1.017 389 K CA -2.533 53.714 56.287 -0.067 0.000 0.851 389 K CB 0.514 32.981 32.500 -0.055 0.000 1.261 389 K HN 0.302 nan 8.250 nan 0.000 0.451 390 P HA 0.071 nan 4.420 nan 0.000 0.268 390 P C 0.277 177.513 177.300 -0.107 0.000 1.204 390 P CA 0.178 63.207 63.100 -0.118 0.000 0.768 390 P CB 0.390 32.033 31.700 -0.094 0.000 0.842 391 T N -1.094 113.372 114.554 -0.146 0.000 3.044 391 T HA 0.225 4.575 4.350 -0.000 0.000 0.260 391 T C 0.290 174.939 174.700 -0.085 0.000 1.019 391 T CA -0.058 61.981 62.100 -0.101 0.000 0.921 391 T CB 0.171 68.981 68.868 -0.097 0.000 1.053 391 T HN 0.471 nan 8.240 nan 0.000 0.533 392 Q N -1.052 118.668 119.800 -0.134 0.000 2.776 392 Q HA 0.537 4.877 4.340 -0.000 0.000 0.289 392 Q C -1.847 174.114 176.000 -0.065 0.000 0.912 392 Q CA -0.768 55.005 55.803 -0.050 0.000 0.789 392 Q CB 1.604 30.332 28.738 -0.017 0.000 1.498 392 Q HN 0.455 nan 8.270 nan 0.000 0.408 393 G N 0.780 109.679 108.800 0.165 0.000 2.660 393 G HA2 0.541 4.501 3.960 -0.000 0.000 0.290 393 G HA3 0.541 4.501 3.960 -0.000 0.000 0.290 393 G C -2.120 173.040 174.900 0.433 0.000 1.432 393 G CA -0.362 44.911 45.100 0.288 0.000 0.807 393 G HN 0.392 nan 8.290 nan 0.000 0.485 394 Q N -0.003 120.061 119.800 0.440 0.000 2.280 394 Q HA 0.454 4.794 4.340 -0.000 0.000 0.259 394 Q C -0.938 175.242 176.000 0.300 0.000 0.964 394 Q CA -0.512 55.527 55.803 0.393 0.000 0.844 394 Q CB 1.707 30.751 28.738 0.509 0.000 1.334 394 Q HN 0.558 nan 8.270 nan 0.000 0.423 395 T N 4.924 119.626 114.554 0.248 0.000 2.916 395 T HA 0.177 4.527 4.350 -0.000 0.000 0.303 395 T C 0.972 175.854 174.700 0.302 0.000 1.025 395 T CA -0.122 62.111 62.100 0.223 0.000 1.142 395 T CB 0.442 69.411 68.868 0.168 0.000 0.947 395 T HN 0.493 nan 8.240 nan 0.000 0.544 396 I N 1.791 122.560 120.570 0.331 0.000 3.443 396 I HA 0.196 4.366 4.170 -0.000 0.000 0.277 396 I C 0.401 176.753 176.117 0.392 0.000 1.169 396 I CA 0.602 62.168 61.300 0.444 0.000 1.419 396 I CB -0.060 38.253 38.000 0.522 0.000 1.331 396 I HN 0.298 nan 8.210 nan 0.000 0.458 397 V N 3.251 123.345 119.914 0.301 0.000 2.577 397 V HA 0.395 4.514 4.120 -0.000 0.000 0.303 397 V C 0.083 176.249 176.094 0.120 0.000 1.042 397 V CA -0.726 61.699 62.300 0.208 0.000 0.872 397 V CB 2.610 34.580 31.823 0.244 0.000 0.998 397 V HN 0.052 nan 8.190 nan 0.000 0.423 398 L N 2.654 123.902 121.223 0.041 0.000 2.473 398 L HA 0.196 4.536 4.340 -0.000 0.000 0.268 398 L C 1.673 178.526 176.870 -0.027 0.000 1.215 398 L CA -0.099 54.742 54.840 0.001 0.000 0.823 398 L CB 0.199 42.234 42.059 -0.040 0.000 1.099 398 L HN 0.711 nan 8.230 nan 0.000 0.483 399 N N 0.286 118.963 118.700 -0.040 0.000 2.453 399 N HA -0.128 4.612 4.740 -0.000 0.000 0.183 399 N C 1.394 176.807 175.510 -0.160 0.000 1.041 399 N CA 1.276 54.284 53.050 -0.070 0.000 0.900 399 N CB 0.069 38.526 38.487 -0.049 0.000 0.961 399 N HN 0.766 nan 8.380 nan 0.000 0.443 400 T N -3.608 110.841 114.554 -0.175 0.000 3.129 400 T HA 0.135 4.485 4.350 -0.000 0.000 0.251 400 T C 0.022 174.487 174.700 -0.392 0.000 1.117 400 T CA -0.070 61.871 62.100 -0.264 0.000 1.034 400 T CB 0.189 68.951 68.868 -0.176 0.000 0.968 400 T HN -0.067 nan 8.240 nan 0.000 0.526 401 D N 0.444 120.649 120.400 -0.325 0.000 2.342 401 D HA 0.301 4.941 4.640 -0.000 0.000 0.243 401 D C -0.830 175.294 176.300 -0.293 0.000 1.019 401 D CA -0.690 53.105 54.000 -0.342 0.000 0.864 401 D CB 1.283 42.015 40.800 -0.114 0.000 1.315 401 D HN 0.374 nan 8.370 nan 0.000 0.468 402 W N 1.469 122.801 121.300 0.053 0.000 2.253 402 W HA 0.201 4.861 4.660 -0.000 0.000 0.322 402 W C 1.386 177.960 176.519 0.092 0.000 1.342 402 W CA -0.365 57.017 57.345 0.061 0.000 1.218 402 W CB 0.605 30.087 29.460 0.038 0.000 1.205 402 W HN 0.271 nan 8.180 nan 0.000 0.551 403 S N 2.234 118.155 115.700 0.368 0.000 3.617 403 S HA 0.981 5.451 4.470 -0.000 0.000 0.220 403 S C 0.321 175.083 174.600 0.269 0.000 1.040 403 S CA -0.107 58.267 58.200 0.290 0.000 1.454 403 S CB 1.137 64.530 63.200 0.321 0.000 1.045 403 S HN 0.951 nan 8.310 nan 0.000 0.658 404 G N -0.949 108.011 108.800 0.266 0.000 2.368 404 G HA2 0.330 4.289 3.960 -0.000 0.000 0.269 404 G HA3 0.330 4.289 3.960 -0.000 0.000 0.269 404 G C -1.722 173.396 174.900 0.363 0.000 1.291 404 G CA -0.850 44.405 45.100 0.259 0.000 0.903 404 G HN 0.530 nan 8.290 nan 0.000 0.483 405 Y N 1.290 121.680 120.300 0.150 0.000 2.607 405 Y HA 0.478 5.028 4.550 -0.000 0.000 0.348 405 Y C 1.361 177.307 175.900 0.077 0.000 1.261 405 Y CA -0.107 58.086 58.100 0.154 0.000 1.480 405 Y CB 0.897 39.486 38.460 0.216 0.000 1.358 405 Y HN 0.897 nan 8.280 nan 0.000 0.630 406 S N -0.159 115.593 115.700 0.087 0.000 2.579 406 S HA 0.950 5.420 4.470 -0.000 0.000 0.272 406 S C -0.524 173.841 174.600 -0.392 0.000 1.141 406 S CA -0.335 57.677 58.200 -0.312 0.000 0.843 406 S CB 2.243 65.340 63.200 -0.172 0.000 1.122 406 S HN 1.092 nan 8.310 nan 0.000 0.468 407 G N 0.432 108.628 108.800 -1.006 0.000 2.601 407 G HA2 0.604 4.564 3.960 -0.000 0.000 0.291 407 G HA3 0.604 4.564 3.960 -0.000 0.000 0.291 407 G C -1.026 173.519 174.900 -0.591 0.000 1.456 407 G CA -0.287 44.506 45.100 -0.511 0.000 0.804 407 G HN 1.416 nan 8.290 nan 0.000 0.499 408 S N -0.875 114.712 115.700 -0.189 0.000 2.608 408 S HA 0.915 5.385 4.470 -0.000 0.000 0.291 408 S C -0.608 174.176 174.600 0.306 0.000 1.146 408 S CA -0.623 57.523 58.200 -0.088 0.000 1.043 408 S CB 1.389 64.528 63.200 -0.100 0.000 1.037 408 S HN 1.853 nan 8.310 nan 0.000 0.520 409 F N -1.548 118.480 119.950 0.130 0.000 2.719 409 F HA 0.769 5.296 4.527 -0.000 0.000 0.309 409 F C -1.516 174.296 175.800 0.021 0.000 1.138 409 F CA -1.320 56.761 58.000 0.134 0.000 0.943 409 F CB 1.129 40.211 39.000 0.136 0.000 1.304 409 F HN 0.574 nan 8.300 nan 0.000 0.445 410 M N 1.628 121.162 119.600 -0.110 0.000 2.593 410 M HA 0.285 4.765 4.480 -0.000 0.000 0.290 410 M C -1.736 174.315 176.300 -0.414 0.000 1.244 410 M CA -0.742 54.241 55.300 -0.527 0.000 0.857 410 M CB 2.203 34.303 32.600 -0.833 0.000 1.738 410 M HN 0.720 nan 8.290 nan 0.000 0.461 411 D N 1.001 121.237 120.400 -0.273 0.000 2.402 411 D HA 0.143 4.782 4.640 -0.000 0.000 0.235 411 D C -0.062 176.091 176.300 -0.246 0.000 1.226 411 D CA 0.303 54.282 54.000 -0.034 0.000 0.918 411 D CB 0.176 41.046 40.800 0.118 0.000 1.043 411 D HN 0.369 nan 8.370 nan 0.000 0.506 412 Y N 1.424 121.566 120.300 -0.262 0.000 2.578 412 Y HA 0.049 4.598 4.550 -0.000 0.000 0.297 412 Y C 1.125 176.589 175.900 -0.726 0.000 1.176 412 Y CA 0.080 57.718 58.100 -0.770 0.000 1.315 412 Y CB 0.165 37.830 38.460 -1.325 0.000 1.031 412 Y HN 0.543 nan 8.280 nan 0.000 0.524 413 W N -0.231 121.182 121.300 0.188 0.000 2.818 413 W HA 0.586 5.246 4.660 -0.000 0.000 0.403 413 W C 0.457 177.046 176.519 0.116 0.000 0.991 413 W CA -0.675 56.762 57.345 0.154 0.000 1.925 413 W CB -0.308 29.213 29.460 0.101 0.000 1.166 413 W HN -0.140 nan 8.180 nan 0.000 0.605 414 A N 1.095 124.050 122.820 0.226 0.000 2.296 414 A HA 0.323 4.643 4.320 -0.000 0.000 0.264 414 A C 0.715 178.375 177.584 0.126 0.000 1.097 414 A CA 0.030 52.163 52.037 0.160 0.000 0.811 414 A CB 0.761 19.829 19.000 0.113 0.000 1.072 414 A HN -0.011 nan 8.150 nan 0.000 0.495 415 E N -0.523 119.730 120.200 0.089 0.000 2.376 415 E HA 0.518 4.868 4.350 -0.000 0.000 0.254 415 E C 0.706 177.324 176.600 0.030 0.000 1.213 415 E CA 0.971 57.406 56.400 0.060 0.000 0.945 415 E CB 0.590 30.318 29.700 0.047 0.000 1.057 415 E HN 1.567 nan 8.360 nan 0.000 0.479 416 G N 0.548 109.353 108.800 0.009 0.000 2.566 416 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.599 416 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.599 416 G C -0.012 174.859 174.900 -0.049 0.000 1.292 416 G CA -0.123 44.966 45.100 -0.018 0.000 0.922 416 G HN 0.471 nan 8.290 nan 0.000 0.514 417 E N -0.922 119.235 120.200 -0.071 0.000 2.498 417 E HA 0.293 4.643 4.350 -0.000 0.000 0.203 417 E C 0.891 177.390 176.600 -0.167 0.000 1.013 417 E CA 0.649 56.989 56.400 -0.101 0.000 0.927 417 E CB 0.386 30.044 29.700 -0.070 0.000 1.012 417 E HN 0.910 nan 8.360 nan 0.000 0.482 418 c N -1.317 117.175 118.600 -0.181 0.000 3.080 418 c HA 0.607 5.177 4.570 -0.000 0.000 0.307 418 c C -0.839 173.118 174.090 -0.221 0.000 1.311 418 c CA -1.355 54.829 56.329 -0.242 0.000 1.533 418 c CB 0.249 42.676 42.510 -0.138 0.000 1.970 418 c HN -0.003 nan 8.230 nan 0.000 0.467 419 Y N 0.695 120.952 120.300 -0.072 0.000 2.313 419 Y HA 0.569 5.119 4.550 -0.000 0.000 0.332 419 Y C 0.921 176.705 175.900 -0.193 0.000 1.071 419 Y CA -0.366 57.653 58.100 -0.135 0.000 1.169 419 Y CB 0.559 38.950 38.460 -0.115 0.000 1.192 419 Y HN 0.732 nan 8.280 nan 0.000 0.487 420 R N 2.647 123.105 120.500 -0.069 0.000 2.202 420 R HA 0.625 4.965 4.340 -0.000 0.000 0.334 420 R C -0.358 175.733 176.300 -0.347 0.000 1.036 420 R CA -0.614 55.359 56.100 -0.212 0.000 0.878 420 R CB 0.365 30.559 30.300 -0.176 0.000 1.067 420 R HN 0.874 nan 8.270 nan 0.000 0.457 421 A N 4.233 126.762 122.820 -0.484 0.000 2.546 421 A HA 0.180 4.500 4.320 -0.000 0.000 0.243 421 A C -0.337 176.958 177.584 -0.482 0.000 1.063 421 A CA -0.080 51.510 52.037 -0.744 0.000 0.757 421 A CB -0.094 18.119 19.000 -1.312 0.000 0.991 421 A HN 0.872 nan 8.150 nan 0.000 0.503 422 c N 1.132 119.409 118.600 -0.537 0.000 2.971 422 c HA 0.950 5.520 4.570 -0.000 0.000 0.310 422 c C -0.513 173.263 174.090 -0.523 0.000 1.285 422 c CA -0.516 55.387 56.329 -0.709 0.000 1.593 422 c CB 1.076 42.597 42.510 -1.648 0.000 2.076 422 c HN 1.039 nan 8.230 nan 0.000 0.472 423 F N -0.426 119.178 119.950 -0.576 0.000 2.741 423 F HA 0.766 5.293 4.527 -0.000 0.000 0.313 423 F C -1.372 174.394 175.800 -0.057 0.000 1.153 423 F CA -1.272 56.435 58.000 -0.488 0.000 0.931 423 F CB 0.834 39.152 39.000 -1.136 0.000 1.335 423 F HN 0.720 nan 8.300 nan 0.000 0.460 424 Y N -0.088 120.249 120.300 0.062 0.000 2.536 424 Y HA 0.887 5.437 4.550 -0.000 0.000 0.347 424 Y C -1.930 173.995 175.900 0.041 0.000 1.000 424 Y CA -1.905 56.190 58.100 -0.008 0.000 1.051 424 Y CB 1.702 40.158 38.460 -0.007 0.000 1.259 424 Y HN 0.591 nan 8.280 nan 0.000 0.468 425 V N 2.417 122.348 119.914 0.028 0.000 2.540 425 V HA 0.285 4.405 4.120 -0.000 0.000 0.302 425 V C -0.447 175.741 176.094 0.156 0.000 1.035 425 V CA -1.039 61.233 62.300 -0.046 0.000 0.873 425 V CB 1.507 33.224 31.823 -0.176 0.000 0.992 425 V HN 0.901 nan 8.190 nan 0.000 0.428 426 E N 4.646 124.983 120.200 0.228 0.000 2.257 426 E HA 0.337 4.687 4.350 -0.000 0.000 0.278 426 E C -1.157 175.534 176.600 0.152 0.000 1.049 426 E CA -0.448 56.069 56.400 0.195 0.000 0.876 426 E CB 0.746 30.582 29.700 0.226 0.000 1.035 426 E HN 0.632 nan 8.360 nan 0.000 0.419 427 L N 7.027 128.329 121.223 0.132 0.000 2.297 427 L HA 0.382 4.722 4.340 -0.000 0.000 0.277 427 L C -0.104 176.857 176.870 0.152 0.000 1.040 427 L CA -0.571 54.367 54.840 0.164 0.000 0.867 427 L CB 0.387 42.542 42.059 0.161 0.000 1.244 427 L HN 0.519 nan 8.230 nan 0.000 0.433 428 I N 3.849 124.509 120.570 0.149 0.000 2.496 428 I HA 0.225 4.395 4.170 -0.000 0.000 0.285 428 I C 0.292 176.448 176.117 0.065 0.000 1.080 428 I CA -0.078 61.266 61.300 0.073 0.000 1.404 428 I CB 0.366 38.364 38.000 -0.004 0.000 1.403 428 I HN 0.493 nan 8.210 nan 0.000 0.539 429 R N 4.194 124.735 120.500 0.069 0.000 2.803 429 R HA 0.778 5.118 4.340 -0.000 0.000 0.276 429 R C 0.233 176.489 176.300 -0.074 0.000 0.978 429 R CA -0.441 55.688 56.100 0.050 0.000 0.939 429 R CB 1.421 31.850 30.300 0.215 0.000 1.179 429 R HN 0.886 nan 8.270 nan 0.000 0.472 430 G N 1.703 110.263 108.800 -0.400 0.000 2.499 430 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.232 430 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.232 430 G C -0.759 173.838 174.900 -0.505 0.000 1.251 430 G CA -0.626 44.052 45.100 -0.703 0.000 0.917 430 G HN 0.525 nan 8.290 nan 0.000 0.580 431 R N 1.601 121.838 120.500 -0.438 0.000 2.679 431 R HA 0.242 4.581 4.340 -0.000 0.000 0.268 431 R C -1.053 175.073 176.300 -0.290 0.000 1.044 431 R CA -0.387 55.507 56.100 -0.344 0.000 1.105 431 R CB 0.725 30.858 30.300 -0.278 0.000 0.989 431 R HN 0.448 nan 8.270 nan 0.000 0.447 432 P HA -0.044 nan 4.420 nan 0.000 0.235 432 P C 0.166 177.262 177.300 -0.341 0.000 1.177 432 P CA 0.851 63.785 63.100 -0.277 0.000 0.785 432 P CB 0.368 31.947 31.700 -0.203 0.000 0.885 433 K N 0.623 120.738 120.400 -0.475 0.000 2.148 433 K HA -0.029 4.291 4.320 -0.000 0.000 0.204 433 K C 0.650 176.990 176.600 -0.434 0.000 1.050 433 K CA 0.948 56.884 56.287 -0.585 0.000 0.942 433 K CB -0.011 31.727 32.500 -1.270 0.000 0.724 433 K HN 0.400 nan 8.250 nan 0.000 0.446 434 E N 1.924 121.854 120.200 -0.449 0.000 2.916 434 E HA 0.010 4.360 4.350 -0.000 0.000 0.217 434 E C -0.631 175.717 176.600 -0.421 0.000 1.100 434 E CA -0.196 55.990 56.400 -0.356 0.000 0.891 434 E CB 0.657 30.150 29.700 -0.346 0.000 1.311 434 E HN 0.166 nan 8.360 nan 0.000 0.421 435 D N 1.027 121.206 120.400 -0.368 0.000 2.325 435 D HA -0.034 4.606 4.640 -0.000 0.000 0.225 435 D C 0.802 176.801 176.300 -0.502 0.000 1.096 435 D CA -0.052 53.683 54.000 -0.442 0.000 0.844 435 D CB 0.240 40.815 40.800 -0.374 0.000 0.925 435 D HN 0.103 nan 8.370 nan 0.000 0.513 436 K N 0.033 120.186 120.400 -0.410 0.000 2.366 436 K HA 0.049 4.369 4.320 -0.000 0.000 0.198 436 K C 0.992 177.326 176.600 -0.444 0.000 1.044 436 K CA 0.426 56.489 56.287 -0.374 0.000 0.973 436 K CB 0.437 32.807 32.500 -0.217 0.000 0.767 436 K HN 0.247 nan 8.250 nan 0.000 0.475 437 V N -3.220 116.356 119.914 -0.563 0.000 2.966 437 V HA 0.272 4.392 4.120 -0.000 0.000 0.317 437 V C -0.017 175.661 176.094 -0.694 0.000 1.070 437 V CA -0.894 61.020 62.300 -0.643 0.000 1.008 437 V CB 1.041 32.177 31.823 -1.146 0.000 1.070 437 V HN 0.213 nan 8.190 nan 0.000 0.457 438 W N 0.689 121.796 121.300 -0.321 0.000 3.220 438 W HA 0.379 5.039 4.660 0.000 0.000 0.328 438 W C 0.584 177.057 176.519 -0.078 0.000 1.205 438 W CA -0.699 56.557 57.345 -0.148 0.000 1.773 438 W CB 0.379 29.825 29.460 -0.024 0.000 1.086 438 W HN 0.796 nan 8.180 nan 0.000 0.622 439 W N 0.035 121.377 121.300 0.069 0.000 2.671 439 W HA 0.778 5.438 4.660 -0.000 0.000 0.360 439 W C -0.832 175.628 176.519 -0.098 0.000 1.128 439 W CA -1.021 56.318 57.345 -0.011 0.000 1.184 439 W CB 0.373 29.814 29.460 -0.030 0.000 1.415 439 W HN -0.512 nan 8.180 nan 0.000 0.604 440 T N 1.616 116.370 114.554 0.335 0.000 2.881 440 T HA 0.450 4.800 4.350 -0.000 0.000 0.290 440 T C -0.901 173.961 174.700 0.269 0.000 1.000 440 T CA -0.273 61.956 62.100 0.215 0.000 0.978 440 T CB 2.054 70.928 68.868 0.009 0.000 0.997 440 T HN 0.521 nan 8.240 nan 0.000 0.443 441 S N 1.853 117.718 115.700 0.275 0.000 2.790 441 S HA 0.771 5.241 4.470 -0.000 0.000 0.292 441 S C -1.809 172.834 174.600 0.072 0.000 1.197 441 S CA -0.798 57.454 58.200 0.086 0.000 0.851 441 S CB 1.273 64.412 63.200 -0.102 0.000 1.217 441 S HN 0.933 nan 8.310 nan 0.000 0.526 442 N N -0.272 118.440 118.700 0.019 0.000 2.825 442 N HA 0.502 5.242 4.740 -0.000 0.000 0.253 442 N C -1.261 174.267 175.510 0.030 0.000 1.426 442 N CA -0.379 52.697 53.050 0.042 0.000 0.851 442 N CB 1.352 39.860 38.487 0.034 0.000 1.470 442 N HN 0.694 nan 8.380 nan 0.000 0.517 443 S N -0.466 115.271 115.700 0.062 0.000 2.806 443 S HA 0.786 5.255 4.470 -0.000 0.000 0.315 443 S C -0.546 174.077 174.600 0.038 0.000 1.127 443 S CA -0.788 57.448 58.200 0.059 0.000 0.918 443 S CB 1.133 64.387 63.200 0.090 0.000 1.240 443 S HN 0.545 nan 8.310 nan 0.000 0.552 444 I N 0.852 121.420 120.570 -0.003 0.000 2.545 444 I HA 0.646 4.816 4.170 -0.000 0.000 0.292 444 I C -1.073 175.025 176.117 -0.032 0.000 1.040 444 I CA -1.084 60.148 61.300 -0.114 0.000 1.068 444 I CB 2.019 39.697 38.000 -0.537 0.000 1.251 444 I HN 0.511 nan 8.210 nan 0.000 0.424 445 V N 4.605 124.512 119.914 -0.012 0.000 2.823 445 V HA 0.710 4.829 4.120 -0.000 0.000 0.312 445 V C -0.865 175.191 176.094 -0.065 0.000 1.072 445 V CA -0.061 62.218 62.300 -0.034 0.000 0.937 445 V CB 2.320 34.125 31.823 -0.030 0.000 1.013 445 V HN 0.790 nan 8.190 nan 0.000 0.430 446 S N 6.415 122.058 115.700 -0.095 0.000 2.540 446 S HA 0.854 5.324 4.470 -0.000 0.000 0.275 446 S C -1.109 173.343 174.600 -0.247 0.000 1.123 446 S CA -0.727 57.432 58.200 -0.068 0.000 0.907 446 S CB 1.395 64.815 63.200 0.367 0.000 1.081 446 S HN 0.707 nan 8.310 nan 0.000 0.476 447 M N 2.449 121.695 119.600 -0.590 0.000 2.593 447 M HA 0.560 5.040 4.480 -0.000 0.000 0.290 447 M C -1.082 174.900 176.300 -0.531 0.000 1.244 447 M CA -0.485 54.489 55.300 -0.543 0.000 0.857 447 M CB 1.177 33.388 32.600 -0.649 0.000 1.738 447 M HN 0.621 nan 8.290 nan 0.000 0.461 448 c N 0.371 118.656 118.600 -0.524 0.000 2.913 448 c HA 0.759 5.329 4.570 -0.000 0.000 0.322 448 c C 0.524 174.332 174.090 -0.469 0.000 1.292 448 c CA -0.666 55.357 56.329 -0.510 0.000 1.649 448 c CB 2.170 44.320 42.510 -0.600 0.000 2.139 448 c HN 0.985 nan 8.230 nan 0.000 0.475 449 S N 0.829 116.221 115.700 -0.514 0.000 2.584 449 S HA 0.537 5.007 4.470 -0.000 0.000 0.273 449 S C -0.380 173.957 174.600 -0.439 0.000 1.311 449 S CA -0.250 57.427 58.200 -0.870 0.000 1.034 449 S CB 1.201 63.674 63.200 -1.211 0.000 0.939 449 S HN 0.822 nan 8.310 nan 0.000 0.513 450 S N 0.551 116.000 115.700 -0.419 0.000 2.501 450 S HA 0.480 4.950 4.470 -0.000 0.000 0.301 450 S C 1.171 175.572 174.600 -0.332 0.000 1.096 450 S CA -0.266 57.809 58.200 -0.210 0.000 1.063 450 S CB 1.071 64.225 63.200 -0.077 0.000 1.042 450 S HN 0.935 nan 8.310 nan 0.000 0.494 451 T N 0.694 115.108 114.554 -0.233 0.000 3.085 451 T HA 0.147 4.497 4.350 -0.000 0.000 0.263 451 T C 0.382 174.936 174.700 -0.244 0.000 1.127 451 T CA 0.340 62.300 62.100 -0.232 0.000 1.103 451 T CB -0.169 68.618 68.868 -0.136 0.000 0.921 451 T HN 0.509 nan 8.240 nan 0.000 0.510 452 E N 0.999 121.084 120.200 -0.192 0.000 2.314 452 E HA 0.342 4.692 4.350 -0.000 0.000 0.262 452 E C -0.941 175.517 176.600 -0.236 0.000 1.093 452 E CA -0.897 55.435 56.400 -0.113 0.000 0.908 452 E CB 0.529 30.225 29.700 -0.007 0.000 1.091 452 E HN 0.368 nan 8.360 nan 0.000 0.425 453 F N 1.409 121.373 119.950 0.023 0.000 2.425 453 F HA 0.218 4.745 4.527 -0.000 0.000 0.354 453 F C 0.345 176.182 175.800 0.063 0.000 1.162 453 F CA -0.258 57.773 58.000 0.051 0.000 1.250 453 F CB -0.160 38.875 39.000 0.058 0.000 1.579 453 F HN 0.001 nan 8.300 nan 0.000 0.589 454 L N 1.393 122.706 121.223 0.149 0.000 2.418 454 L HA 0.498 4.838 4.340 -0.000 0.000 0.265 454 L C 1.224 178.199 176.870 0.175 0.000 1.143 454 L CA -0.778 54.150 54.840 0.147 0.000 0.809 454 L CB 0.538 42.678 42.059 0.135 0.000 1.124 454 L HN 0.522 nan 8.230 nan 0.000 0.456 455 G N 1.115 110.001 108.800 0.143 0.000 2.559 455 G HA2 0.223 4.182 3.960 -0.000 0.000 0.235 455 G HA3 0.223 4.182 3.960 -0.000 0.000 0.235 455 G C -0.542 174.471 174.900 0.189 0.000 1.266 455 G CA -0.394 44.788 45.100 0.136 0.000 0.847 455 G HN 0.705 nan 8.290 nan 0.000 0.583 456 Q N -0.008 119.913 119.800 0.201 0.000 2.274 456 Q HA 0.487 4.827 4.340 -0.000 0.000 0.260 456 Q C -1.321 174.852 176.000 0.290 0.000 0.974 456 Q CA -1.035 54.936 55.803 0.281 0.000 0.876 456 Q CB 2.096 31.005 28.738 0.285 0.000 1.297 456 Q HN 0.528 nan 8.270 nan 0.000 0.446 457 W N 2.467 123.834 121.300 0.111 0.000 3.075 457 W HA 0.444 5.104 4.660 -0.000 0.000 0.334 457 W C -0.903 175.518 176.519 -0.162 0.000 1.288 457 W CA -1.030 56.246 57.345 -0.114 0.000 1.095 457 W CB 1.555 30.801 29.460 -0.357 0.000 1.564 457 W HN 0.909 nan 8.180 nan 0.000 0.629 458 N N 0.548 119.023 118.700 -0.375 0.000 2.292 458 N HA 0.360 5.100 4.740 -0.000 0.000 0.303 458 N C -1.810 173.162 175.510 -0.897 0.000 1.140 458 N CA -0.518 52.307 53.050 -0.374 0.000 0.788 458 N CB 1.721 40.102 38.487 -0.177 0.000 1.361 458 N HN 0.460 nan 8.380 nan 0.000 0.489 459 W N 0.859 122.086 121.300 -0.122 0.000 2.423 459 W HA 0.383 5.043 4.660 -0.000 0.000 0.286 459 W C -2.396 174.084 176.519 -0.064 0.000 1.001 459 W CA -1.356 55.914 57.345 -0.125 0.000 1.643 459 W CB 1.327 30.778 29.460 -0.014 0.000 1.593 459 W HN 0.365 nan 8.180 nan 0.000 0.403 460 P HA 0.028 nan 4.420 nan 0.000 0.274 460 P C 0.757 178.121 177.300 0.108 0.000 1.246 460 P CA 0.004 63.134 63.100 0.050 0.000 0.795 460 P CB 1.429 33.106 31.700 -0.037 0.000 1.006 461 D N 1.194 121.668 120.400 0.123 0.000 2.106 461 D HA -0.145 4.495 4.640 -0.000 0.000 0.191 461 D C 1.395 177.771 176.300 0.128 0.000 0.997 461 D CA 2.753 56.837 54.000 0.140 0.000 0.834 461 D CB -0.618 40.279 40.800 0.162 0.000 0.956 461 D HN 0.630 nan 8.370 nan 0.000 0.448 462 G N -1.074 107.790 108.800 0.106 0.000 2.195 462 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.224 462 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.224 462 G C 0.396 175.371 174.900 0.126 0.000 0.990 462 G CA 0.490 45.645 45.100 0.091 0.000 0.639 462 G HN 0.778 nan 8.290 nan 0.000 0.514 463 A N 0.044 122.968 122.820 0.173 0.000 2.304 463 A HA 0.718 5.038 4.320 -0.000 0.000 0.271 463 A C 0.356 178.048 177.584 0.180 0.000 1.091 463 A CA 0.013 52.197 52.037 0.244 0.000 0.812 463 A CB 0.550 19.769 19.000 0.364 0.000 1.056 463 A HN 0.290 nan 8.150 nan 0.000 0.489 464 K N 1.860 122.349 120.400 0.149 0.000 2.367 464 K HA 0.290 4.610 4.320 -0.000 0.000 0.263 464 K C 0.362 177.033 176.600 0.119 0.000 1.000 464 K CA -0.727 55.513 56.287 -0.080 0.000 0.891 464 K CB 1.229 33.300 32.500 -0.715 0.000 1.117 464 K HN 0.574 nan 8.250 nan 0.000 0.443 465 I N 3.091 123.747 120.570 0.144 0.000 2.248 465 I HA -0.304 3.866 4.170 -0.000 0.000 0.248 465 I C 2.102 178.346 176.117 0.212 0.000 1.107 465 I CA 1.900 63.320 61.300 0.199 0.000 1.373 465 I CB -0.572 37.441 38.000 0.021 0.000 1.055 465 I HN 0.707 nan 8.210 nan 0.000 0.418 466 E N 0.063 120.298 120.200 0.058 0.000 2.204 466 E HA -0.253 4.097 4.350 -0.000 0.000 0.195 466 E C 2.025 178.744 176.600 0.198 0.000 0.990 466 E CA 1.315 57.756 56.400 0.069 0.000 0.821 466 E CB -0.642 29.052 29.700 -0.011 0.000 0.750 466 E HN 0.367 nan 8.360 nan 0.000 0.477 467 Y N -0.207 120.174 120.300 0.135 0.000 2.403 467 Y HA -0.037 4.513 4.550 -0.000 0.000 0.291 467 Y C 1.264 177.143 175.900 -0.035 0.000 1.143 467 Y CA 0.236 58.342 58.100 0.010 0.000 1.257 467 Y CB -0.488 37.919 38.460 -0.088 0.000 0.984 467 Y HN 0.108 nan 8.280 nan 0.000 0.550 468 F N -0.832 119.286 119.950 0.280 0.000 2.765 468 F HA 0.135 4.662 4.527 -0.000 0.000 0.302 468 F C 0.884 176.803 175.800 0.198 0.000 1.111 468 F CA -0.104 58.059 58.000 0.272 0.000 1.359 468 F CB -0.167 39.088 39.000 0.424 0.000 1.097 468 F HN -0.193 nan 8.300 nan 0.000 0.577 469 L N 0.000 121.394 121.223 0.285 0.000 2.949 469 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 469 L CA 0.000 54.947 54.840 0.178 0.000 0.813 469 L CB 0.000 42.128 42.059 0.114 0.000 0.961 469 L HN 0.000 nan 8.230 nan 0.000 0.502