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 1z2c_1_D DATA FIRST_RESID 83 DATA SEQUENCE VLVLFEQMLV DMNLNEEKQQ PLREKDIVIK REMVSQYLHT SXXXXXXXXX DATA SEQUENCE XXXAMMYIQE LRSGLRDMHL LSCLESLRVS LNNNPVSWVQ TFGAEGLASL DATA SEQUENCE LDILKRLHDE XXXXXXXYDS RNQHEIIRCL KAFMNNKFGI KTMLETEEGI DATA SEQUENCE LLLVRAMDPA VPNMMIDAAK LLSALCILPQ PEDMNERVLE AMTERAEMDE DATA SEQUENCE VERFQPLLDG LKSGTSIALK VGCLQLINAL ITPAEELDFR VHIRSELMRL DATA SEQUENCE GLHQVLQELR EIENEDMKVQ LCVFDEQGDE DFFDLKGRLD DIRMEMDDFG DATA SEQUENCE EVFQIILNTV KDSKAEPHFL SILQHLLLVR NDYEARPQYY KLIEECVSQI DATA SEQUENCE VLHK 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 83 V HA 0.000 nan 4.120 nan 0.000 0.244 83 V C 0.000 176.107 176.094 0.021 0.000 1.182 83 V CA 0.000 62.303 62.300 0.005 0.000 1.235 83 V CB 0.000 31.826 31.823 0.005 0.000 1.184 84 L N 6.706 127.946 121.223 0.028 0.000 2.518 84 L HA 0.509 4.849 4.340 -0.000 0.000 0.262 84 L C 0.674 177.600 176.870 0.094 0.000 0.982 84 L CA -0.462 54.417 54.840 0.065 0.000 0.873 84 L CB 1.748 43.856 42.059 0.082 0.000 1.198 84 L HN 0.722 nan 8.230 nan 0.000 0.427 85 V N -0.696 119.273 119.914 0.091 0.000 3.541 85 V HA 0.007 4.127 4.120 -0.000 0.000 0.267 85 V C 1.784 177.953 176.094 0.125 0.000 1.213 85 V CA 0.399 62.760 62.300 0.102 0.000 1.149 85 V CB -0.335 31.529 31.823 0.068 0.000 0.822 85 V HN 0.669 nan 8.190 nan 0.000 0.462 86 L N -0.386 120.920 121.223 0.138 0.000 2.079 86 L HA -0.044 4.296 4.340 -0.000 0.000 0.210 86 L C 2.301 179.266 176.870 0.158 0.000 1.081 86 L CA 2.196 57.132 54.840 0.159 0.000 0.752 86 L CB -1.190 40.974 42.059 0.175 0.000 0.896 86 L HN 0.361 nan 8.230 nan 0.000 0.433 87 F N 0.669 120.631 119.950 0.019 0.000 2.154 87 F HA -0.246 4.281 4.527 -0.000 0.000 0.301 87 F C 2.496 178.255 175.800 -0.068 0.000 1.087 87 F CA 1.578 59.555 58.000 -0.038 0.000 1.274 87 F CB -0.056 38.930 39.000 -0.022 0.000 1.009 87 F HN 0.126 nan 8.300 nan 0.000 0.485 88 E N 0.041 120.304 120.200 0.105 0.000 2.106 88 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 88 E C 2.165 178.716 176.600 -0.082 0.000 0.984 88 E CA 1.225 57.635 56.400 0.018 0.000 0.806 88 E CB -0.331 29.411 29.700 0.071 0.000 0.750 88 E HN 0.647 nan 8.360 nan 0.000 0.458 89 Q N 0.246 120.016 119.800 -0.050 0.000 2.020 89 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 89 Q C 2.305 178.199 176.000 -0.176 0.000 0.982 89 Q CA 1.239 57.024 55.803 -0.031 0.000 0.838 89 Q CB -0.220 28.578 28.738 0.100 0.000 0.899 89 Q HN 0.254 nan 8.270 nan 0.000 0.423 90 M N 0.771 120.114 119.600 -0.429 0.000 2.110 90 M HA -0.274 4.206 4.480 -0.000 0.000 0.257 90 M C 2.143 178.104 176.300 -0.565 0.000 1.071 90 M CA 1.701 56.448 55.300 -0.920 0.000 1.096 90 M CB -0.304 31.610 32.600 -1.145 0.000 1.300 90 M HN 0.259 nan 8.290 nan 0.000 0.411 91 L N -0.425 120.491 121.223 -0.512 0.000 2.051 91 L HA -0.299 4.041 4.340 -0.000 0.000 0.214 91 L C 2.284 179.033 176.870 -0.201 0.000 1.076 91 L CA 1.573 56.205 54.840 -0.348 0.000 0.758 91 L CB -0.826 41.063 42.059 -0.284 0.000 0.890 91 L HN 0.273 nan 8.230 nan 0.000 0.433 92 V N -1.095 118.727 119.914 -0.154 0.000 2.283 92 V HA -0.261 3.859 4.120 -0.000 0.000 0.243 92 V C 2.161 178.210 176.094 -0.074 0.000 1.039 92 V CA 1.854 64.104 62.300 -0.084 0.000 1.016 92 V CB -0.550 31.245 31.823 -0.046 0.000 0.650 92 V HN 0.388 nan 8.190 nan 0.000 0.449 93 D N -0.013 120.340 120.400 -0.079 0.000 2.190 93 D HA -0.161 4.479 4.640 -0.000 0.000 0.200 93 D C 2.092 178.358 176.300 -0.056 0.000 0.992 93 D CA 1.196 55.176 54.000 -0.033 0.000 0.854 93 D CB -0.129 40.693 40.800 0.036 0.000 0.936 93 D HN 0.234 nan 8.370 nan 0.000 0.462 94 M N -0.339 119.186 119.600 -0.125 0.000 2.374 94 M HA -0.097 4.383 4.480 -0.000 0.000 0.264 94 M C 0.539 176.792 176.300 -0.078 0.000 1.067 94 M CA 0.554 55.783 55.300 -0.117 0.000 1.103 94 M CB -1.190 31.305 32.600 -0.175 0.000 1.402 94 M HN 0.002 nan 8.290 nan 0.000 0.444 95 N N 1.594 120.254 118.700 -0.066 0.000 2.663 95 N HA -0.166 4.574 4.740 -0.000 0.000 0.263 95 N C -1.769 173.715 175.510 -0.042 0.000 1.109 95 N CA 0.333 53.358 53.050 -0.043 0.000 0.701 95 N CB -1.297 37.173 38.487 -0.028 0.000 0.879 95 N HN 0.416 nan 8.380 nan 0.000 0.550 96 L N 1.374 122.568 121.223 -0.049 0.000 2.404 96 L HA 0.417 4.757 4.340 -0.000 0.000 0.272 96 L C 0.623 177.475 176.870 -0.030 0.000 0.980 96 L CA -1.227 53.588 54.840 -0.042 0.000 0.836 96 L CB 1.435 43.460 42.059 -0.058 0.000 1.238 96 L HN 0.455 nan 8.230 nan 0.000 0.408 97 N N 1.631 120.320 118.700 -0.019 0.000 2.231 97 N HA -0.104 4.635 4.740 -0.000 0.000 0.223 97 N C 0.814 176.318 175.510 -0.009 0.000 1.329 97 N CA -0.174 52.869 53.050 -0.011 0.000 0.889 97 N CB 0.543 39.027 38.487 -0.006 0.000 1.125 97 N HN 0.720 nan 8.380 nan 0.000 0.447 98 E N -0.772 119.426 120.200 -0.003 0.000 2.435 98 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 98 E C 0.718 177.320 176.600 0.004 0.000 1.029 98 E CA 0.508 56.908 56.400 0.001 0.000 0.865 98 E CB -0.118 29.584 29.700 0.005 0.000 0.833 98 E HN 0.705 nan 8.360 nan 0.000 0.510 99 E N 1.434 121.635 120.200 0.002 0.000 2.005 99 E HA -0.155 4.195 4.350 -0.000 0.000 0.198 99 E C 1.705 178.306 176.600 0.002 0.000 1.010 99 E CA 1.093 57.494 56.400 0.002 0.000 0.825 99 E CB 0.057 29.757 29.700 0.001 0.000 0.769 99 E HN 0.102 nan 8.360 nan 0.000 0.456 100 K N 0.479 120.877 120.400 -0.003 0.000 2.442 100 K HA -0.138 4.182 4.320 -0.000 0.000 0.198 100 K C 1.882 178.478 176.600 -0.006 0.000 1.044 100 K CA 0.638 56.921 56.287 -0.006 0.000 0.948 100 K CB -0.112 32.380 32.500 -0.012 0.000 0.762 100 K HN 0.325 nan 8.250 nan 0.000 0.472 101 Q N 0.043 119.842 119.800 -0.003 0.000 2.352 101 Q HA -0.036 4.304 4.340 -0.000 0.000 0.212 101 Q C 1.783 177.800 176.000 0.029 0.000 0.888 101 Q CA 0.228 56.032 55.803 0.001 0.000 0.934 101 Q CB 0.393 29.127 28.738 -0.008 0.000 1.093 101 Q HN 0.132 nan 8.270 nan 0.000 0.523 102 Q N 0.627 120.441 119.800 0.025 0.000 2.172 102 Q HA -0.021 4.319 4.340 -0.000 0.000 0.200 102 Q C -1.159 174.862 176.000 0.035 0.000 0.964 102 Q CA 1.206 57.028 55.803 0.031 0.000 0.855 102 Q CB -0.172 28.578 28.738 0.019 0.000 0.918 102 Q HN 0.359 nan 8.270 nan 0.000 0.444 103 P HA -0.066 nan 4.420 nan 0.000 0.225 103 P C 0.705 178.035 177.300 0.051 0.000 1.156 103 P CA 0.847 63.965 63.100 0.030 0.000 0.787 103 P CB 0.071 31.783 31.700 0.020 0.000 0.802 104 L N -0.895 120.373 121.223 0.075 0.000 2.056 104 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 104 L C 2.755 179.750 176.870 0.207 0.000 1.078 104 L CA 1.456 56.389 54.840 0.155 0.000 0.749 104 L CB -0.441 41.706 42.059 0.147 0.000 0.901 104 L HN -0.142 nan 8.230 nan 0.000 0.433 105 R N -0.004 120.589 120.500 0.154 0.000 2.070 105 R HA -0.193 4.147 4.340 -0.000 0.000 0.233 105 R C 2.101 178.409 176.300 0.015 0.000 1.137 105 R CA 1.528 57.687 56.100 0.098 0.000 0.945 105 R CB -0.317 30.033 30.300 0.083 0.000 0.845 105 R HN 0.306 nan 8.270 nan 0.000 0.430 106 E N 0.700 120.910 120.200 0.018 0.000 2.333 106 E HA -0.121 4.229 4.350 -0.000 0.000 0.200 106 E C 0.027 176.617 176.600 -0.017 0.000 1.010 106 E CA 0.936 57.334 56.400 -0.002 0.000 0.841 106 E CB 0.133 29.836 29.700 0.005 0.000 0.757 106 E HN 0.113 nan 8.360 nan 0.000 0.508 107 K N 1.429 121.819 120.400 -0.017 0.000 2.336 107 K HA -0.008 4.312 4.320 -0.000 0.000 0.262 107 K C 0.048 176.604 176.600 -0.074 0.000 0.992 107 K CA -0.071 56.197 56.287 -0.032 0.000 0.927 107 K CB 0.449 32.942 32.500 -0.012 0.000 0.956 107 K HN 0.016 nan 8.250 nan 0.000 0.495 108 D N 0.178 120.542 120.400 -0.061 0.000 2.349 108 D HA -0.059 4.581 4.640 -0.000 0.000 0.239 108 D C 1.551 177.785 176.300 -0.110 0.000 1.315 108 D CA -0.247 53.711 54.000 -0.069 0.000 0.937 108 D CB 0.545 41.318 40.800 -0.044 0.000 1.133 108 D HN 0.193 nan 8.370 nan 0.000 0.489 109 I N 0.967 121.480 120.570 -0.096 0.000 2.133 109 I HA -0.188 3.982 4.170 -0.000 0.000 0.238 109 I C 2.300 178.360 176.117 -0.095 0.000 1.074 109 I CA 0.946 62.180 61.300 -0.111 0.000 1.342 109 I CB -1.290 36.666 38.000 -0.074 0.000 1.053 109 I HN 0.353 nan 8.210 nan 0.000 0.404 110 V N 0.832 120.712 119.914 -0.057 0.000 2.490 110 V HA -0.213 3.907 4.120 -0.000 0.000 0.250 110 V C 2.461 178.542 176.094 -0.023 0.000 1.061 110 V CA 1.378 63.658 62.300 -0.033 0.000 1.064 110 V CB -0.597 31.214 31.823 -0.020 0.000 0.670 110 V HN 0.285 nan 8.190 nan 0.000 0.461 111 I N -0.328 120.224 120.570 -0.029 0.000 2.286 111 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 111 I C 2.604 178.726 176.117 0.009 0.000 1.104 111 I CA 1.420 62.717 61.300 -0.004 0.000 1.397 111 I CB -0.365 37.635 38.000 -0.001 0.000 1.072 111 I HN 0.228 nan 8.210 nan 0.000 0.417 112 K N 0.627 120.985 120.400 -0.071 0.000 2.044 112 K HA -0.227 4.093 4.320 -0.000 0.000 0.210 112 K C 2.212 178.839 176.600 0.047 0.000 1.049 112 K CA 1.489 57.704 56.287 -0.120 0.000 0.927 112 K CB -0.322 31.846 32.500 -0.555 0.000 0.713 112 K HN 0.277 nan 8.250 nan 0.000 0.443 113 R N 0.856 121.358 120.500 0.003 0.000 2.140 113 R HA -0.189 4.150 4.340 -0.000 0.000 0.250 113 R C 2.191 178.537 176.300 0.077 0.000 1.150 113 R CA 1.517 57.643 56.100 0.043 0.000 0.966 113 R CB -0.230 30.079 30.300 0.016 0.000 0.869 113 R HN 0.362 nan 8.270 nan 0.000 0.445 114 E N 0.123 120.365 120.200 0.069 0.000 2.076 114 E HA -0.092 4.258 4.350 -0.000 0.000 0.190 114 E C 2.111 178.774 176.600 0.105 0.000 0.979 114 E CA 0.926 57.369 56.400 0.073 0.000 0.807 114 E CB -0.051 29.680 29.700 0.053 0.000 0.761 114 E HN 0.390 nan 8.360 nan 0.000 0.454 115 M N 0.601 120.282 119.600 0.136 0.000 2.159 115 M HA -0.126 4.354 4.480 -0.000 0.000 0.263 115 M C 2.429 178.836 176.300 0.178 0.000 1.063 115 M CA 1.022 56.413 55.300 0.152 0.000 1.110 115 M CB -0.343 32.374 32.600 0.195 0.000 1.374 115 M HN -0.047 nan 8.290 nan 0.000 0.411 116 V N 0.464 120.508 119.914 0.217 0.000 2.427 116 V HA -0.222 3.897 4.120 -0.000 0.000 0.248 116 V C 2.447 178.672 176.094 0.219 0.000 1.051 116 V CA 2.091 64.541 62.300 0.251 0.000 1.048 116 V CB -0.991 30.977 31.823 0.242 0.000 0.666 116 V HN 0.517 nan 8.190 nan 0.000 0.456 117 S N -0.298 115.495 115.700 0.154 0.000 2.368 117 S HA -0.268 4.202 4.470 -0.000 0.000 0.225 117 S C 1.919 176.605 174.600 0.144 0.000 1.030 117 S CA 1.124 59.397 58.200 0.121 0.000 0.999 117 S CB -0.452 62.796 63.200 0.081 0.000 0.844 117 S HN 0.525 nan 8.310 nan 0.000 0.459 118 Q N 0.551 120.443 119.800 0.154 0.000 2.030 118 Q HA -0.099 4.241 4.340 -0.000 0.000 0.204 118 Q C 1.968 178.081 176.000 0.188 0.000 0.986 118 Q CA 1.699 57.603 55.803 0.168 0.000 0.843 118 Q CB -0.988 27.829 28.738 0.132 0.000 0.904 118 Q HN 0.688 nan 8.270 nan 0.000 0.420 119 Y N 1.597 121.923 120.300 0.042 0.000 2.030 119 Y HA -0.267 4.283 4.550 -0.000 0.000 0.272 119 Y C 2.184 178.097 175.900 0.021 0.000 1.185 119 Y CA 1.690 59.797 58.100 0.012 0.000 1.120 119 Y CB -0.714 37.746 38.460 0.001 0.000 0.955 119 Y HN 0.057 nan 8.280 nan 0.000 0.495 120 L N -0.847 120.333 121.223 -0.070 0.000 2.191 120 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 120 L C 2.438 179.284 176.870 -0.039 0.000 1.103 120 L CA 1.628 56.378 54.840 -0.150 0.000 0.769 120 L CB -0.773 41.270 42.059 -0.026 0.000 0.908 120 L HN 0.337 nan 8.230 nan 0.000 0.438 121 H N -0.128 118.912 119.070 -0.049 0.000 2.395 121 H HA -0.065 4.491 4.556 -0.000 0.000 0.299 121 H C 1.864 177.170 175.328 -0.037 0.000 1.070 121 H CA 1.675 57.704 56.048 -0.031 0.000 1.356 121 H CB -0.073 29.688 29.762 -0.003 0.000 1.401 121 H HN 0.136 nan 8.280 nan 0.000 0.524 122 T N 0.307 114.680 114.554 -0.301 0.000 2.995 122 T HA -0.032 4.318 4.350 -0.000 0.000 0.216 122 T C 1.089 175.657 174.700 -0.220 0.000 1.000 122 T CA 0.804 62.713 62.100 -0.318 0.000 2.118 122 T CB -0.865 67.916 68.868 -0.144 0.000 1.401 122 T HN 0.624 nan 8.240 nan 0.000 0.389 137 M N -0.451 119.207 119.600 0.097 0.000 2.371 137 M HA 0.532 5.012 4.480 -0.000 0.000 0.246 137 M C 1.461 177.846 176.300 0.142 0.000 1.103 137 M CA 1.282 56.642 55.300 0.101 0.000 1.010 137 M CB -0.210 32.404 32.600 0.024 0.000 1.457 137 M HN 0.409 nan 8.290 nan 0.000 0.486 138 M N -0.375 119.309 119.600 0.140 0.000 2.149 138 M HA -0.147 4.333 4.480 -0.000 0.000 0.261 138 M C 1.691 178.061 176.300 0.116 0.000 1.064 138 M CA 2.081 57.435 55.300 0.091 0.000 1.102 138 M CB -0.574 32.050 32.600 0.039 0.000 1.369 138 M HN 0.373 nan 8.290 nan 0.000 0.408 139 Y N 0.278 120.657 120.300 0.132 0.000 2.081 139 Y HA -0.299 4.251 4.550 -0.000 0.000 0.280 139 Y C 2.172 178.179 175.900 0.178 0.000 1.163 139 Y CA 1.975 60.169 58.100 0.158 0.000 1.135 139 Y CB -0.440 38.139 38.460 0.198 0.000 0.970 139 Y HN 0.112 nan 8.280 nan 0.000 0.498 140 I N -0.101 120.700 120.570 0.386 0.000 2.121 140 I HA -0.487 3.682 4.170 -0.000 0.000 0.243 140 I C 2.462 178.673 176.117 0.156 0.000 1.047 140 I CA 1.660 63.111 61.300 0.253 0.000 1.308 140 I CB -0.477 37.606 38.000 0.138 0.000 1.015 140 I HN 0.388 nan 8.210 nan 0.000 0.410 141 Q N 0.110 119.980 119.800 0.117 0.000 2.096 141 Q HA -0.282 4.058 4.340 -0.000 0.000 0.204 141 Q C 2.141 178.179 176.000 0.063 0.000 0.982 141 Q CA 1.811 57.656 55.803 0.069 0.000 0.850 141 Q CB -0.420 28.346 28.738 0.047 0.000 0.901 141 Q HN 0.631 nan 8.270 nan 0.000 0.422 142 E N 0.484 120.725 120.200 0.070 0.000 2.118 142 E HA -0.152 4.197 4.350 -0.000 0.000 0.195 142 E C 2.021 178.666 176.600 0.075 0.000 0.992 142 E CA 0.779 57.212 56.400 0.055 0.000 0.804 142 E CB -0.088 29.636 29.700 0.039 0.000 0.741 142 E HN 0.291 nan 8.360 nan 0.000 0.458 143 L N 0.047 121.335 121.223 0.108 0.000 2.395 143 L HA -0.036 4.304 4.340 -0.000 0.000 0.218 143 L C 2.068 178.981 176.870 0.070 0.000 1.130 143 L CA 0.554 55.456 54.840 0.104 0.000 0.826 143 L CB -0.037 42.109 42.059 0.145 0.000 0.941 143 L HN -0.039 nan 8.230 nan 0.000 0.451 144 R N -0.565 119.972 120.500 0.060 0.000 2.362 144 R HA 0.098 4.437 4.340 -0.000 0.000 0.227 144 R C 1.488 177.806 176.300 0.030 0.000 0.905 144 R CA 0.485 56.609 56.100 0.040 0.000 1.067 144 R CB 0.373 30.693 30.300 0.034 0.000 1.078 144 R HN 0.302 nan 8.270 nan 0.000 0.516 145 S N -1.041 114.678 115.700 0.032 0.000 2.582 145 S HA 0.165 4.635 4.470 -0.000 0.000 0.234 145 S C 1.178 175.789 174.600 0.018 0.000 0.961 145 S CA 0.192 58.404 58.200 0.020 0.000 0.953 145 S CB 0.746 63.955 63.200 0.014 0.000 0.800 145 S HN 0.382 nan 8.310 nan 0.000 0.471 146 G N 1.585 110.401 108.800 0.026 0.000 2.155 146 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.257 146 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.257 146 G C 0.074 174.992 174.900 0.031 0.000 0.983 146 G CA 0.151 45.266 45.100 0.026 0.000 0.676 146 G HN 0.593 nan 8.290 nan 0.000 0.528 147 L N -0.029 121.216 121.223 0.038 0.000 2.628 147 L HA 0.092 4.431 4.340 -0.000 0.000 0.292 147 L C 1.081 177.989 176.870 0.062 0.000 1.250 147 L CA 0.682 55.554 54.840 0.053 0.000 0.892 147 L CB 0.079 42.179 42.059 0.069 0.000 1.138 147 L HN 0.247 nan 8.230 nan 0.000 0.502 148 R N 2.161 122.707 120.500 0.077 0.000 2.867 148 R HA 0.412 4.752 4.340 -0.000 0.000 0.268 148 R C -0.475 175.881 176.300 0.093 0.000 1.014 148 R CA -0.920 55.224 56.100 0.073 0.000 0.946 148 R CB 1.515 31.852 30.300 0.062 0.000 1.208 148 R HN 0.709 nan 8.270 nan 0.000 0.477 149 D N 0.182 120.619 120.400 0.061 0.000 3.364 149 D HA -0.285 4.355 4.640 -0.000 0.000 0.237 149 D C 1.341 177.641 176.300 -0.000 0.000 1.750 149 D CA 1.293 55.313 54.000 0.033 0.000 1.121 149 D CB -0.257 40.571 40.800 0.046 0.000 0.767 149 D HN 0.551 nan 8.370 nan 0.000 0.926 150 M N -0.362 119.185 119.600 -0.088 0.000 2.530 150 M HA -0.166 4.314 4.480 -0.000 0.000 0.261 150 M C 1.803 177.942 176.300 -0.269 0.000 1.067 150 M CA 1.527 56.709 55.300 -0.196 0.000 1.071 150 M CB -0.491 31.953 32.600 -0.261 0.000 1.405 150 M HN 0.314 nan 8.290 nan 0.000 0.478 151 H N -0.571 118.500 119.070 0.002 0.000 2.415 151 H HA -0.034 4.522 4.556 -0.000 0.000 0.297 151 H C 1.835 177.169 175.328 0.010 0.000 1.048 151 H CA 0.893 56.943 56.048 0.004 0.000 1.365 151 H CB -0.002 29.762 29.762 0.003 0.000 1.421 151 H HN 0.163 nan 8.280 nan 0.000 0.533 152 L N 0.629 121.924 121.223 0.120 0.000 1.990 152 L HA -0.169 4.170 4.340 -0.000 0.000 0.213 152 L C 2.117 179.017 176.870 0.049 0.000 1.072 152 L CA 1.384 56.271 54.840 0.077 0.000 0.755 152 L CB -0.784 41.313 42.059 0.064 0.000 0.889 152 L HN 0.279 nan 8.230 nan 0.000 0.432 153 L N -1.082 120.150 121.223 0.015 0.000 2.043 153 L HA -0.229 4.110 4.340 -0.000 0.000 0.212 153 L C 2.582 179.453 176.870 0.002 0.000 1.075 153 L CA 2.170 57.008 54.840 -0.004 0.000 0.752 153 L CB -0.933 41.104 42.059 -0.036 0.000 0.891 153 L HN 0.383 nan 8.230 nan 0.000 0.432 154 S N -2.071 113.628 115.700 -0.002 0.000 2.402 154 S HA -0.203 4.267 4.470 -0.000 0.000 0.229 154 S C 2.169 176.793 174.600 0.039 0.000 1.021 154 S CA 1.085 59.289 58.200 0.007 0.000 0.974 154 S CB -0.636 62.563 63.200 -0.001 0.000 0.800 154 S HN 0.776 nan 8.310 nan 0.000 0.484 155 C N 1.210 120.547 119.300 0.060 0.000 2.476 155 C HA 0.105 4.565 4.460 -0.000 0.000 0.278 155 C C 2.384 177.463 174.990 0.149 0.000 1.274 155 C CA 0.427 59.499 59.018 0.090 0.000 1.713 155 C CB -1.550 26.243 27.740 0.088 0.000 2.039 155 C HN 0.593 nan 8.230 nan 0.000 0.484 156 L N 0.775 122.063 121.223 0.109 0.000 2.042 156 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 156 L C 2.965 179.872 176.870 0.062 0.000 1.076 156 L CA 1.938 56.833 54.840 0.092 0.000 0.749 156 L CB -0.997 41.099 42.059 0.062 0.000 0.893 156 L HN 0.436 nan 8.230 nan 0.000 0.432 157 E N -0.227 119.997 120.200 0.040 0.000 2.160 157 E HA -0.234 4.115 4.350 -0.000 0.000 0.195 157 E C 2.295 178.912 176.600 0.027 0.000 0.991 157 E CA 1.560 57.967 56.400 0.012 0.000 0.810 157 E CB 0.117 29.815 29.700 -0.003 0.000 0.742 157 E HN 0.341 nan 8.360 nan 0.000 0.466 158 S N -0.127 115.622 115.700 0.082 0.000 2.388 158 S HA -0.073 4.397 4.470 -0.000 0.000 0.223 158 S C 1.993 176.690 174.600 0.162 0.000 1.034 158 S CA 0.574 58.853 58.200 0.132 0.000 0.963 158 S CB -0.185 63.119 63.200 0.172 0.000 0.827 158 S HN 0.252 nan 8.310 nan 0.000 0.481 159 L N 2.636 123.995 121.223 0.227 0.000 2.013 159 L HA -0.088 4.252 4.340 -0.000 0.000 0.212 159 L C 2.359 179.104 176.870 -0.208 0.000 1.073 159 L CA 2.025 56.791 54.840 -0.124 0.000 0.753 159 L CB -0.843 41.204 42.059 -0.020 0.000 0.890 159 L HN 0.272 nan 8.230 nan 0.000 0.432 160 R N -0.660 119.790 120.500 -0.084 0.000 2.132 160 R HA -0.210 4.130 4.340 -0.000 0.000 0.233 160 R C 2.125 178.352 176.300 -0.121 0.000 1.125 160 R CA 2.858 58.912 56.100 -0.077 0.000 0.914 160 R CB -0.791 29.485 30.300 -0.041 0.000 0.845 160 R HN 0.369 nan 8.270 nan 0.000 0.431 161 V N 0.605 120.453 119.914 -0.110 0.000 2.277 161 V HA -0.342 3.778 4.120 -0.000 0.000 0.253 161 V C 2.468 178.422 176.094 -0.233 0.000 1.067 161 V CA 2.304 64.524 62.300 -0.133 0.000 1.047 161 V CB -0.724 31.041 31.823 -0.098 0.000 0.649 161 V HN 0.444 nan 8.190 nan 0.000 0.447 162 S N -0.259 115.239 115.700 -0.336 0.000 2.369 162 S HA -0.218 4.252 4.470 -0.000 0.000 0.225 162 S C 1.839 176.030 174.600 -0.683 0.000 1.043 162 S CA 2.071 59.880 58.200 -0.652 0.000 1.074 162 S CB -0.479 62.167 63.200 -0.922 0.000 0.962 162 S HN 0.503 nan 8.310 nan 0.000 0.433 163 L N 1.026 121.988 121.223 -0.434 0.000 2.265 163 L HA -0.103 4.237 4.340 -0.000 0.000 0.215 163 L C 2.096 178.910 176.870 -0.092 0.000 1.117 163 L CA 0.931 55.679 54.840 -0.154 0.000 0.782 163 L CB -0.438 41.614 42.059 -0.012 0.000 0.914 163 L HN 0.302 nan 8.230 nan 0.000 0.441 164 N N -0.420 118.201 118.700 -0.131 0.000 2.395 164 N HA -0.072 4.667 4.740 -0.000 0.000 0.175 164 N C 1.296 176.745 175.510 -0.102 0.000 1.029 164 N CA 0.824 53.824 53.050 -0.084 0.000 0.897 164 N CB 0.273 38.713 38.487 -0.077 0.000 0.991 164 N HN 0.269 nan 8.380 nan 0.000 0.441 165 N N -1.439 117.162 118.700 -0.165 0.000 2.360 165 N HA 0.162 4.901 4.740 -0.000 0.000 0.211 165 N C -0.697 174.706 175.510 -0.179 0.000 1.147 165 N CA -0.310 52.647 53.050 -0.154 0.000 0.866 165 N CB 0.316 38.707 38.487 -0.160 0.000 1.206 165 N HN 0.025 nan 8.380 nan 0.000 0.478 166 N N 1.781 120.306 118.700 -0.291 0.000 2.371 166 N HA 0.175 4.915 4.740 -0.000 0.000 0.243 166 N C -2.435 173.017 175.510 -0.097 0.000 1.287 166 N CA -0.877 51.997 53.050 -0.294 0.000 0.911 166 N CB -0.102 37.978 38.487 -0.679 0.000 1.142 166 N HN -0.018 nan 8.380 nan 0.000 0.451 167 P HA -0.020 nan 4.420 nan 0.000 0.269 167 P C 0.811 178.163 177.300 0.087 0.000 1.211 167 P CA -0.174 62.965 63.100 0.065 0.000 0.781 167 P CB 0.582 32.365 31.700 0.138 0.000 0.877 168 V N 0.930 120.871 119.914 0.045 0.000 2.809 168 V HA -0.198 3.922 4.120 -0.000 0.000 0.256 168 V C 2.265 178.346 176.094 -0.022 0.000 1.080 168 V CA 2.219 64.529 62.300 0.017 0.000 1.102 168 V CB -1.483 30.333 31.823 -0.012 0.000 0.705 168 V HN 0.704 nan 8.190 nan 0.000 0.475 169 S N -0.593 115.111 115.700 0.007 0.000 2.383 169 S HA -0.333 4.137 4.470 -0.000 0.000 0.229 169 S C 1.666 176.264 174.600 -0.003 0.000 1.030 169 S CA 1.687 59.868 58.200 -0.032 0.000 1.002 169 S CB -0.916 62.293 63.200 0.016 0.000 0.829 169 S HN 0.743 nan 8.310 nan 0.000 0.467 170 W N 2.124 123.373 121.300 -0.083 0.000 2.358 170 W HA -0.075 4.584 4.660 -0.000 0.000 0.303 170 W C 2.157 178.656 176.519 -0.034 0.000 1.208 170 W CA 1.453 58.764 57.345 -0.056 0.000 1.274 170 W CB -0.380 29.048 29.460 -0.053 0.000 1.138 170 W HN 0.134 nan 8.180 nan 0.000 0.515 171 V N 0.309 120.397 119.914 0.289 0.000 2.490 171 V HA -0.347 3.773 4.120 -0.000 0.000 0.250 171 V C 2.137 178.222 176.094 -0.016 0.000 1.061 171 V CA 2.282 64.727 62.300 0.242 0.000 1.064 171 V CB -1.014 30.892 31.823 0.139 0.000 0.670 171 V HN 0.256 nan 8.190 nan 0.000 0.461 172 Q N 0.143 119.713 119.800 -0.384 0.000 2.079 172 Q HA -0.176 4.163 4.340 -0.000 0.000 0.200 172 Q C 2.374 178.176 176.000 -0.330 0.000 0.974 172 Q CA 2.276 57.612 55.803 -0.779 0.000 0.840 172 Q CB -0.216 28.079 28.738 -0.737 0.000 0.898 172 Q HN 0.849 nan 8.270 nan 0.000 0.430 173 T N -1.238 113.157 114.554 -0.266 0.000 2.915 173 T HA -0.114 4.236 4.350 -0.000 0.000 0.269 173 T C 1.421 176.009 174.700 -0.187 0.000 1.071 173 T CA 0.752 62.712 62.100 -0.233 0.000 1.132 173 T CB -0.390 68.303 68.868 -0.291 0.000 0.878 173 T HN 0.222 nan 8.240 nan 0.000 0.479 174 F N 2.983 122.702 119.950 -0.386 0.000 2.060 174 F HA 0.267 4.794 4.527 -0.000 0.000 0.295 174 F C 1.773 177.593 175.800 0.033 0.000 1.120 174 F CA 0.924 58.783 58.000 -0.235 0.000 1.205 174 F CB -1.055 37.800 39.000 -0.241 0.000 0.986 174 F HN 0.495 nan 8.300 nan 0.000 0.470 175 G N 0.044 108.964 108.800 0.200 0.000 2.591 175 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.278 175 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.278 175 G C 1.099 176.081 174.900 0.136 0.000 1.293 175 G CA 0.768 46.088 45.100 0.367 0.000 0.930 175 G HN 1.092 nan 8.290 nan 0.000 0.562 176 A N -1.362 121.545 122.820 0.146 0.000 1.917 176 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 176 A C 2.264 179.779 177.584 -0.115 0.000 1.182 176 A CA 2.582 54.628 52.037 0.015 0.000 0.633 176 A CB -0.542 18.471 19.000 0.021 0.000 0.819 176 A HN 0.868 nan 8.150 nan 0.000 0.448 177 E N -0.684 119.432 120.200 -0.139 0.000 2.047 177 E HA -0.103 4.246 4.350 -0.000 0.000 0.191 177 E C 2.218 178.622 176.600 -0.328 0.000 0.987 177 E CA 0.901 57.196 56.400 -0.176 0.000 0.799 177 E CB -0.453 29.171 29.700 -0.127 0.000 0.752 177 E HN 0.513 nan 8.360 nan 0.000 0.449 178 G N 2.611 111.041 108.800 -0.616 0.000 2.599 178 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.219 178 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.219 178 G C 1.597 175.983 174.900 -0.857 0.000 1.193 178 G CA 1.038 45.322 45.100 -1.360 0.000 0.778 178 G HN 0.298 nan 8.290 nan 0.000 0.589 179 L N 0.618 121.444 121.223 -0.661 0.000 1.970 179 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 179 L C 3.388 180.113 176.870 -0.242 0.000 1.071 179 L CA 2.073 56.644 54.840 -0.449 0.000 0.751 179 L CB -0.799 40.990 42.059 -0.449 0.000 0.889 179 L HN 0.363 nan 8.230 nan 0.000 0.432 180 A N -0.603 122.103 122.820 -0.190 0.000 1.971 180 A HA -0.290 4.030 4.320 -0.000 0.000 0.222 180 A C 2.350 179.889 177.584 -0.075 0.000 1.182 180 A CA 2.480 54.452 52.037 -0.109 0.000 0.649 180 A CB -0.817 18.129 19.000 -0.090 0.000 0.818 180 A HN 0.614 nan 8.150 nan 0.000 0.458 181 S N -0.531 115.119 115.700 -0.083 0.000 2.355 181 S HA -0.098 4.372 4.470 -0.000 0.000 0.222 181 S C 1.789 176.396 174.600 0.012 0.000 1.031 181 S CA 1.467 59.653 58.200 -0.022 0.000 0.993 181 S CB -0.450 62.749 63.200 -0.002 0.000 0.859 181 S HN 0.405 nan 8.310 nan 0.000 0.453 182 L N 1.375 122.608 121.223 0.017 0.000 2.042 182 L HA -0.046 4.294 4.340 -0.000 0.000 0.210 182 L C 2.138 179.020 176.870 0.020 0.000 1.076 182 L CA 1.330 56.195 54.840 0.041 0.000 0.749 182 L CB -0.526 41.557 42.059 0.041 0.000 0.893 182 L HN 0.291 nan 8.230 nan 0.000 0.432 183 L N -1.169 120.047 121.223 -0.011 0.000 2.291 183 L HA -0.140 4.200 4.340 -0.000 0.000 0.214 183 L C 1.879 178.761 176.870 0.021 0.000 1.120 183 L CA 0.457 55.299 54.840 0.005 0.000 0.799 183 L CB -0.554 41.492 42.059 -0.021 0.000 0.925 183 L HN 0.284 nan 8.230 nan 0.000 0.446 184 D N 0.501 120.909 120.400 0.012 0.000 2.091 184 D HA -0.099 4.541 4.640 -0.000 0.000 0.199 184 D C 2.306 178.626 176.300 0.033 0.000 0.980 184 D CA 1.115 55.127 54.000 0.019 0.000 0.831 184 D CB 0.025 40.832 40.800 0.011 0.000 0.987 184 D HN 0.209 nan 8.370 nan 0.000 0.460 185 I N 0.917 121.508 120.570 0.036 0.000 2.163 185 I HA -0.241 3.929 4.170 -0.000 0.000 0.243 185 I C 2.555 178.696 176.117 0.041 0.000 1.085 185 I CA 0.679 62.004 61.300 0.041 0.000 1.347 185 I CB -0.208 37.821 38.000 0.047 0.000 1.044 185 I HN 0.046 nan 8.210 nan 0.000 0.408 186 L N 1.281 122.533 121.223 0.049 0.000 2.189 186 L HA -0.255 4.085 4.340 -0.000 0.000 0.214 186 L C 2.596 179.530 176.870 0.107 0.000 1.097 186 L CA 1.955 56.831 54.840 0.061 0.000 0.764 186 L CB -0.361 41.765 42.059 0.112 0.000 0.900 186 L HN 0.436 nan 8.230 nan 0.000 0.436 187 K N -0.995 119.471 120.400 0.110 0.000 2.334 187 K HA -0.111 4.209 4.320 -0.000 0.000 0.195 187 K C 2.131 178.783 176.600 0.087 0.000 1.045 187 K CA -0.014 56.354 56.287 0.135 0.000 1.004 187 K CB -0.171 32.383 32.500 0.091 0.000 0.837 187 K HN 0.076 nan 8.250 nan 0.000 0.510 188 R N 1.308 121.841 120.500 0.055 0.000 2.091 188 R HA -0.080 4.260 4.340 -0.000 0.000 0.238 188 R C 2.117 178.439 176.300 0.037 0.000 1.136 188 R CA 1.590 57.715 56.100 0.041 0.000 0.959 188 R CB -0.323 29.998 30.300 0.036 0.000 0.856 188 R HN 0.269 nan 8.270 nan 0.000 0.437 189 L N -0.689 120.550 121.223 0.026 0.000 1.988 189 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 189 L C 2.089 178.950 176.870 -0.014 0.000 1.071 189 L CA 1.035 55.884 54.840 0.015 0.000 0.744 189 L CB -0.881 41.163 42.059 -0.025 0.000 0.893 189 L HN 0.317 nan 8.230 nan 0.000 0.433 190 H N 0.374 119.466 119.070 0.036 0.000 2.559 190 H HA -0.116 4.440 4.556 -0.000 0.000 0.290 190 H C 0.708 176.015 175.328 -0.036 0.000 1.073 190 H CA 0.713 56.761 56.048 0.000 0.000 1.205 190 H CB -0.291 29.476 29.762 0.009 0.000 1.338 190 H HN 0.448 nan 8.280 nan 0.000 0.619 191 D N -0.425 120.002 120.400 0.044 0.000 3.084 191 D HA -0.012 4.627 4.640 -0.000 0.000 0.294 191 D C 1.159 177.418 176.300 -0.069 0.000 1.165 191 D CA 0.185 54.184 54.000 -0.002 0.000 1.008 191 D CB 0.439 41.245 40.800 0.011 0.000 1.266 191 D HN 0.576 nan 8.370 nan 0.000 0.449 201 D N 3.414 123.431 120.400 -0.638 0.000 2.390 201 D HA 0.338 4.978 4.640 -0.000 0.000 0.249 201 D C 0.060 175.777 176.300 -0.971 0.000 1.144 201 D CA 0.966 54.602 54.000 -0.607 0.000 0.880 201 D CB 1.160 41.761 40.800 -0.332 0.000 1.182 201 D HN 0.614 nan 8.370 nan 0.000 0.451 202 S N 2.870 118.264 115.700 -0.509 0.000 3.101 202 S HA 0.043 4.513 4.470 -0.000 0.000 0.252 202 S C 1.307 175.842 174.600 -0.109 0.000 0.920 202 S CA -0.764 57.227 58.200 -0.348 0.000 1.158 202 S CB 0.031 63.087 63.200 -0.239 0.000 1.125 202 S HN 0.609 nan 8.310 nan 0.000 0.608 203 R N 1.817 122.264 120.500 -0.089 0.000 2.293 203 R HA 0.046 4.386 4.340 -0.000 0.000 0.219 203 R C 0.700 177.005 176.300 0.009 0.000 1.091 203 R CA 0.837 56.932 56.100 -0.007 0.000 1.004 203 R CB -0.754 29.526 30.300 -0.033 0.000 0.865 203 R HN 0.340 nan 8.270 nan 0.000 0.469 204 N N 1.599 120.288 118.700 -0.018 0.000 2.197 204 N HA -0.083 4.657 4.740 -0.000 0.000 0.184 204 N C 1.864 177.388 175.510 0.024 0.000 1.030 204 N CA 1.103 54.154 53.050 0.002 0.000 0.851 204 N CB -0.201 38.280 38.487 -0.009 0.000 1.003 204 N HN 0.402 nan 8.380 nan 0.000 0.430 205 Q N 0.157 119.959 119.800 0.004 0.000 2.112 205 Q HA -0.210 4.129 4.340 -0.000 0.000 0.206 205 Q C 1.808 177.856 176.000 0.079 0.000 0.987 205 Q CA 1.295 57.090 55.803 -0.012 0.000 0.858 205 Q CB -0.348 28.339 28.738 -0.085 0.000 0.905 205 Q HN 0.461 nan 8.270 nan 0.000 0.420 206 H N 1.063 120.125 119.070 -0.014 0.000 2.353 206 H HA -0.076 4.480 4.556 -0.000 0.000 0.300 206 H C 1.886 177.220 175.328 0.010 0.000 1.090 206 H CA 1.277 57.328 56.048 0.004 0.000 1.327 206 H CB 0.282 30.041 29.762 -0.006 0.000 1.383 206 H HN 0.182 nan 8.280 nan 0.000 0.508 207 E N 0.339 120.603 120.200 0.106 0.000 2.106 207 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 207 E C 2.725 179.361 176.600 0.060 0.000 0.984 207 E CA 0.624 57.041 56.400 0.028 0.000 0.806 207 E CB -0.213 29.491 29.700 0.007 0.000 0.750 207 E HN 0.537 nan 8.360 nan 0.000 0.458 208 I N 0.817 121.431 120.570 0.073 0.000 2.163 208 I HA -0.277 3.893 4.170 -0.000 0.000 0.243 208 I C 2.134 178.306 176.117 0.092 0.000 1.085 208 I CA 0.667 62.011 61.300 0.073 0.000 1.347 208 I CB -0.244 37.792 38.000 0.061 0.000 1.044 208 I HN 0.078 nan 8.210 nan 0.000 0.408 209 I N 0.850 121.493 120.570 0.121 0.000 2.264 209 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 209 I C 2.620 178.817 176.117 0.132 0.000 1.111 209 I CA 1.551 62.933 61.300 0.136 0.000 1.382 209 I CB -1.220 36.875 38.000 0.157 0.000 1.060 209 I HN 0.213 nan 8.210 nan 0.000 0.418 210 R N -0.612 119.963 120.500 0.124 0.000 2.073 210 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 210 R C 2.506 178.850 176.300 0.073 0.000 1.134 210 R CA 1.713 57.859 56.100 0.078 0.000 0.952 210 R CB -0.707 29.599 30.300 0.010 0.000 0.850 210 R HN 0.329 nan 8.270 nan 0.000 0.433 211 C N 0.905 120.245 119.300 0.067 0.000 2.393 211 C HA -0.139 4.321 4.460 -0.000 0.000 0.276 211 C C 2.582 177.658 174.990 0.144 0.000 1.215 211 C CA 0.798 59.863 59.018 0.078 0.000 1.743 211 C CB -1.053 26.724 27.740 0.062 0.000 2.044 211 C HN 0.461 nan 8.230 nan 0.000 0.464 212 L N 0.768 122.069 121.223 0.130 0.000 2.081 212 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 212 L C 2.739 179.740 176.870 0.219 0.000 1.080 212 L CA 1.748 56.689 54.840 0.169 0.000 0.754 212 L CB -0.908 41.219 42.059 0.113 0.000 0.893 212 L HN 0.455 nan 8.230 nan 0.000 0.433 213 K N 0.604 121.097 120.400 0.156 0.000 2.002 213 K HA -0.205 4.115 4.320 -0.000 0.000 0.209 213 K C 2.177 178.855 176.600 0.129 0.000 1.048 213 K CA 1.571 57.936 56.287 0.130 0.000 0.930 213 K CB -0.109 32.449 32.500 0.098 0.000 0.714 213 K HN 0.266 nan 8.250 nan 0.000 0.438 214 A N 0.986 123.879 122.820 0.120 0.000 1.883 214 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 214 A C 2.065 179.754 177.584 0.175 0.000 1.186 214 A CA 1.571 53.672 52.037 0.107 0.000 0.624 214 A CB -0.940 18.099 19.000 0.065 0.000 0.822 214 A HN 0.505 nan 8.150 nan 0.000 0.444 215 F N 0.329 120.337 119.950 0.096 0.000 2.091 215 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 215 F C 2.209 178.092 175.800 0.138 0.000 1.103 215 F CA 2.222 60.315 58.000 0.155 0.000 1.228 215 F CB -0.179 38.939 39.000 0.196 0.000 0.984 215 F HN 0.148 nan 8.300 nan 0.000 0.477 216 M N 0.572 120.336 119.600 0.275 0.000 2.659 216 M HA -0.054 4.426 4.480 -0.000 0.000 0.243 216 M C 1.140 177.472 176.300 0.053 0.000 1.111 216 M CA 0.470 55.854 55.300 0.141 0.000 1.070 216 M CB -0.582 32.131 32.600 0.188 0.000 1.525 216 M HN 0.259 nan 8.290 nan 0.000 0.517 217 N N 1.943 120.670 118.700 0.045 0.000 2.501 217 N HA -0.063 4.677 4.740 -0.000 0.000 0.195 217 N C -0.568 174.945 175.510 0.005 0.000 1.213 217 N CA 0.321 53.388 53.050 0.027 0.000 0.864 217 N CB -0.529 37.977 38.487 0.031 0.000 0.999 217 N HN 0.548 nan 8.380 nan 0.000 0.454 218 N N -2.098 116.595 118.700 -0.012 0.000 2.610 218 N HA 0.258 4.998 4.740 -0.000 0.000 0.264 218 N C 0.160 175.665 175.510 -0.008 0.000 1.348 218 N CA -0.932 52.113 53.050 -0.008 0.000 0.819 218 N CB 1.256 39.740 38.487 -0.005 0.000 1.521 218 N HN -0.376 nan 8.380 nan 0.000 0.497 219 K N -0.025 120.384 120.400 0.014 0.000 2.020 219 K HA -0.137 4.182 4.320 -0.000 0.000 0.212 219 K C 1.335 177.940 176.600 0.009 0.000 1.050 219 K CA 1.486 57.782 56.287 0.014 0.000 0.929 219 K CB -0.587 31.931 32.500 0.030 0.000 0.714 219 K HN 0.623 nan 8.250 nan 0.000 0.443 220 F N 1.227 121.120 119.950 -0.095 0.000 2.025 220 F HA -0.225 4.302 4.527 -0.000 0.000 0.297 220 F C 2.256 177.944 175.800 -0.187 0.000 1.132 220 F CA 2.233 60.163 58.000 -0.116 0.000 1.191 220 F CB -0.978 37.948 39.000 -0.124 0.000 0.963 220 F HN 0.121 nan 8.300 nan 0.000 0.481 221 G N 0.969 109.629 108.800 -0.233 0.000 2.529 221 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.219 221 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.219 221 G C 1.745 176.496 174.900 -0.249 0.000 1.177 221 G CA 1.723 46.427 45.100 -0.659 0.000 0.773 221 G HN 0.537 nan 8.290 nan 0.000 0.573 222 I N 0.339 120.837 120.570 -0.121 0.000 2.179 222 I HA -0.169 4.001 4.170 -0.000 0.000 0.242 222 I C 2.761 178.842 176.117 -0.060 0.000 1.088 222 I CA 1.528 62.810 61.300 -0.030 0.000 1.357 222 I CB -0.325 37.665 38.000 -0.015 0.000 1.051 222 I HN 0.119 nan 8.210 nan 0.000 0.409 223 K N 0.428 120.746 120.400 -0.136 0.000 2.209 223 K HA -0.099 4.221 4.320 -0.000 0.000 0.204 223 K C 2.061 178.561 176.600 -0.166 0.000 1.048 223 K CA 1.739 57.943 56.287 -0.139 0.000 0.940 223 K CB -0.263 32.150 32.500 -0.144 0.000 0.729 223 K HN 0.383 nan 8.250 nan 0.000 0.451 224 T N 1.049 115.445 114.554 -0.263 0.000 2.896 224 T HA -0.102 4.248 4.350 -0.000 0.000 0.263 224 T C 1.690 176.392 174.700 0.003 0.000 1.050 224 T CA 0.889 62.870 62.100 -0.199 0.000 1.140 224 T CB -0.081 68.592 68.868 -0.324 0.000 0.877 224 T HN 0.105 nan 8.240 nan 0.000 0.457 225 M N 2.020 121.681 119.600 0.101 0.000 2.067 225 M HA 0.070 4.550 4.480 -0.000 0.000 0.260 225 M C 1.866 178.187 176.300 0.036 0.000 1.069 225 M CA 1.554 56.924 55.300 0.117 0.000 1.117 225 M CB -0.993 31.717 32.600 0.183 0.000 1.334 225 M HN 0.210 nan 8.290 nan 0.000 0.407 226 L N -0.121 121.111 121.223 0.014 0.000 2.127 226 L HA -0.206 4.134 4.340 -0.000 0.000 0.211 226 L C 2.128 178.990 176.870 -0.012 0.000 1.089 226 L CA 1.294 56.134 54.840 -0.001 0.000 0.757 226 L CB -1.610 40.442 42.059 -0.011 0.000 0.899 226 L HN 0.347 nan 8.230 nan 0.000 0.434 227 E N 0.123 120.309 120.200 -0.023 0.000 2.267 227 E HA -0.090 4.260 4.350 -0.000 0.000 0.197 227 E C 0.671 177.260 176.600 -0.019 0.000 0.998 227 E CA 0.917 57.301 56.400 -0.027 0.000 0.830 227 E CB -0.752 28.925 29.700 -0.038 0.000 0.751 227 E HN 0.515 nan 8.360 nan 0.000 0.491 228 T N 2.491 117.035 114.554 -0.016 0.000 2.916 228 T HA 0.037 4.387 4.350 -0.000 0.000 0.303 228 T C 1.148 175.841 174.700 -0.012 0.000 1.025 228 T CA -0.310 61.780 62.100 -0.016 0.000 1.142 228 T CB 1.369 70.226 68.868 -0.017 0.000 0.947 228 T HN -0.014 nan 8.240 nan 0.000 0.544 229 E N 2.070 122.262 120.200 -0.013 0.000 2.072 229 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 229 E C 1.729 178.323 176.600 -0.010 0.000 0.985 229 E CA 1.150 57.544 56.400 -0.011 0.000 0.801 229 E CB 0.041 29.734 29.700 -0.010 0.000 0.750 229 E HN 0.661 nan 8.360 nan 0.000 0.452 230 E N 0.002 120.196 120.200 -0.011 0.000 2.400 230 E HA 0.055 4.405 4.350 -0.000 0.000 0.195 230 E C 1.628 178.224 176.600 -0.008 0.000 1.012 230 E CA 0.512 56.906 56.400 -0.010 0.000 0.875 230 E CB -0.115 29.580 29.700 -0.007 0.000 0.859 230 E HN 0.260 nan 8.360 nan 0.000 0.498 231 G N 1.412 110.209 108.800 -0.006 0.000 2.806 231 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.214 231 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.214 231 G C 1.538 176.443 174.900 0.008 0.000 1.331 231 G CA 1.151 46.252 45.100 0.001 0.000 0.807 231 G HN 0.287 nan 8.290 nan 0.000 0.644 232 I N 0.320 120.896 120.570 0.010 0.000 2.182 232 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 232 I C 2.683 178.798 176.117 -0.003 0.000 1.073 232 I CA 1.211 62.518 61.300 0.012 0.000 1.335 232 I CB -0.327 37.679 38.000 0.011 0.000 1.031 232 I HN 0.213 nan 8.210 nan 0.000 0.420 233 L N 0.707 121.920 121.223 -0.016 0.000 1.994 233 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 233 L C 2.325 179.152 176.870 -0.071 0.000 1.071 233 L CA 1.827 56.643 54.840 -0.040 0.000 0.745 233 L CB -0.598 41.437 42.059 -0.040 0.000 0.892 233 L HN 0.130 nan 8.230 nan 0.000 0.431 234 L N -1.229 119.960 121.223 -0.057 0.000 2.079 234 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 234 L C 2.519 179.366 176.870 -0.038 0.000 1.081 234 L CA 1.317 56.112 54.840 -0.074 0.000 0.752 234 L CB -0.630 41.447 42.059 0.030 0.000 0.896 234 L HN 0.320 nan 8.230 nan 0.000 0.433 235 L N -1.230 119.998 121.223 0.009 0.000 2.017 235 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 235 L C 2.564 179.437 176.870 0.006 0.000 1.073 235 L CA 0.917 55.778 54.840 0.034 0.000 0.745 235 L CB -0.665 41.421 42.059 0.044 0.000 0.894 235 L HN 0.037 nan 8.230 nan 0.000 0.432 236 V N 0.005 119.908 119.914 -0.019 0.000 2.324 236 V HA -0.318 3.802 4.120 -0.000 0.000 0.250 236 V C 2.582 178.641 176.094 -0.059 0.000 1.060 236 V CA 1.840 64.125 62.300 -0.025 0.000 1.042 236 V CB -0.661 31.145 31.823 -0.029 0.000 0.650 236 V HN 0.416 nan 8.190 nan 0.000 0.450 237 R N -0.073 120.341 120.500 -0.143 0.000 2.189 237 R HA -0.019 4.321 4.340 -0.000 0.000 0.223 237 R C 2.031 178.263 176.300 -0.114 0.000 1.092 237 R CA 1.141 57.093 56.100 -0.248 0.000 0.989 237 R CB -0.359 29.571 30.300 -0.616 0.000 0.876 237 R HN 0.532 nan 8.270 nan 0.000 0.457 238 A N 0.075 122.899 122.820 0.007 0.000 2.251 238 A HA 0.105 4.424 4.320 -0.000 0.000 0.209 238 A C 0.959 178.582 177.584 0.064 0.000 1.187 238 A CA 0.034 52.159 52.037 0.146 0.000 0.823 238 A CB -0.018 19.085 19.000 0.171 0.000 0.846 238 A HN 0.148 nan 8.150 nan 0.000 0.486 239 M N 1.780 121.400 119.600 0.033 0.000 3.422 239 M HA 0.089 4.569 4.480 -0.000 0.000 0.248 239 M C -0.791 175.524 176.300 0.025 0.000 1.433 239 M CA -0.137 55.178 55.300 0.025 0.000 1.592 239 M CB -0.258 32.358 32.600 0.026 0.000 1.078 239 M HN 0.124 nan 8.290 nan 0.000 0.578 240 D N 3.006 123.423 120.400 0.028 0.000 2.274 240 D HA 0.228 4.868 4.640 -0.000 0.000 0.239 240 D C -1.748 174.561 176.300 0.015 0.000 1.104 240 D CA -2.090 51.929 54.000 0.030 0.000 0.840 240 D CB 1.653 42.484 40.800 0.052 0.000 1.100 240 D HN 0.188 nan 8.370 nan 0.000 0.477 241 P HA 0.065 nan 4.420 nan 0.000 0.245 241 P C 0.491 177.798 177.300 0.013 0.000 1.212 241 P CA 0.191 63.299 63.100 0.014 0.000 0.774 241 P CB 0.356 32.066 31.700 0.017 0.000 0.999 242 A N -0.336 122.495 122.820 0.019 0.000 2.275 242 A HA 0.256 4.576 4.320 -0.000 0.000 0.212 242 A C 0.845 178.439 177.584 0.016 0.000 1.201 242 A CA 0.341 52.391 52.037 0.021 0.000 0.843 242 A CB -0.028 18.992 19.000 0.032 0.000 0.873 242 A HN 0.066 nan 8.150 nan 0.000 0.492 243 V N 1.356 121.271 119.914 0.002 0.000 2.554 243 V HA 0.162 4.281 4.120 -0.000 0.000 0.258 243 V C -1.846 174.218 176.094 -0.050 0.000 0.919 243 V CA -0.881 61.404 62.300 -0.025 0.000 0.910 243 V CB 1.203 33.001 31.823 -0.042 0.000 1.100 243 V HN 0.195 nan 8.190 nan 0.000 0.491 244 P HA -0.184 nan 4.420 nan 0.000 0.214 244 P C 1.217 178.502 177.300 -0.024 0.000 1.169 244 P CA 1.599 64.691 63.100 -0.013 0.000 0.908 244 P CB 0.254 31.957 31.700 0.005 0.000 0.791 245 N N -0.798 117.899 118.700 -0.006 0.000 2.272 245 N HA -0.145 4.595 4.740 -0.000 0.000 0.185 245 N C 1.830 177.318 175.510 -0.037 0.000 1.014 245 N CA 1.008 54.091 53.050 0.055 0.000 0.870 245 N CB -0.758 37.847 38.487 0.197 0.000 0.975 245 N HN 0.285 nan 8.380 nan 0.000 0.433 246 M N -0.405 118.982 119.600 -0.355 0.000 2.357 246 M HA 0.038 4.518 4.480 -0.000 0.000 0.266 246 M C 2.025 178.236 176.300 -0.148 0.000 1.095 246 M CA 0.692 55.682 55.300 -0.517 0.000 1.156 246 M CB 0.069 32.224 32.600 -0.742 0.000 1.365 246 M HN 0.066 nan 8.290 nan 0.000 0.447 247 M N 0.852 120.396 119.600 -0.093 0.000 2.117 247 M HA -0.202 4.278 4.480 -0.000 0.000 0.262 247 M C 1.757 178.058 176.300 0.002 0.000 1.065 247 M CA 1.842 57.128 55.300 -0.024 0.000 1.114 247 M CB -0.349 32.245 32.600 -0.010 0.000 1.361 247 M HN 0.318 nan 8.290 nan 0.000 0.408 248 I N 0.896 121.470 120.570 0.006 0.000 2.145 248 I HA -0.389 3.781 4.170 -0.000 0.000 0.244 248 I C 1.751 177.894 176.117 0.042 0.000 1.075 248 I CA 1.818 63.134 61.300 0.027 0.000 1.332 248 I CB -0.771 37.250 38.000 0.035 0.000 1.033 248 I HN 0.373 nan 8.210 nan 0.000 0.410 249 D N 0.859 121.292 120.400 0.055 0.000 2.097 249 D HA -0.125 4.514 4.640 -0.000 0.000 0.197 249 D C 2.239 178.580 176.300 0.068 0.000 0.984 249 D CA 1.523 55.571 54.000 0.080 0.000 0.826 249 D CB -0.413 40.469 40.800 0.137 0.000 0.973 249 D HN 0.369 nan 8.370 nan 0.000 0.460 250 A N 1.381 124.234 122.820 0.055 0.000 1.851 250 A HA -0.128 4.191 4.320 -0.000 0.000 0.216 250 A C 2.363 179.978 177.584 0.051 0.000 1.195 250 A CA 2.822 54.891 52.037 0.055 0.000 0.622 250 A CB -1.195 17.832 19.000 0.045 0.000 0.831 250 A HN 0.231 nan 8.150 nan 0.000 0.444 251 A N -0.749 122.097 122.820 0.044 0.000 1.940 251 A HA -0.296 4.024 4.320 -0.000 0.000 0.221 251 A C 2.155 179.768 177.584 0.048 0.000 1.190 251 A CA 2.591 54.655 52.037 0.045 0.000 0.647 251 A CB -0.488 18.535 19.000 0.039 0.000 0.821 251 A HN 0.378 nan 8.150 nan 0.000 0.457 252 K N -0.640 119.789 120.400 0.049 0.000 2.001 252 K HA -0.050 4.270 4.320 -0.000 0.000 0.208 252 K C 1.903 178.534 176.600 0.052 0.000 1.048 252 K CA 1.057 57.373 56.287 0.048 0.000 0.932 252 K CB -0.740 31.789 32.500 0.050 0.000 0.715 252 K HN 0.351 nan 8.250 nan 0.000 0.437 253 L N 1.181 122.439 121.223 0.059 0.000 1.990 253 L HA -0.190 4.150 4.340 -0.000 0.000 0.213 253 L C 2.488 179.392 176.870 0.056 0.000 1.072 253 L CA 1.568 56.446 54.840 0.064 0.000 0.755 253 L CB -1.455 40.650 42.059 0.076 0.000 0.889 253 L HN 0.176 nan 8.230 nan 0.000 0.432 254 L N -1.427 119.829 121.223 0.055 0.000 2.079 254 L HA -0.224 4.115 4.340 -0.000 0.000 0.210 254 L C 2.696 179.597 176.870 0.051 0.000 1.081 254 L CA 1.178 56.049 54.840 0.052 0.000 0.752 254 L CB -0.571 41.521 42.059 0.054 0.000 0.896 254 L HN 0.231 nan 8.230 nan 0.000 0.433 255 S N -0.632 115.098 115.700 0.051 0.000 2.383 255 S HA -0.108 4.362 4.470 -0.000 0.000 0.227 255 S C 2.055 176.680 174.600 0.041 0.000 1.026 255 S CA 1.152 59.382 58.200 0.049 0.000 0.981 255 S CB -0.072 63.155 63.200 0.046 0.000 0.818 255 S HN 0.476 nan 8.310 nan 0.000 0.472 256 A N 0.597 123.441 122.820 0.040 0.000 2.066 256 A HA 0.173 4.493 4.320 -0.000 0.000 0.218 256 A C 1.964 179.567 177.584 0.030 0.000 1.157 256 A CA 0.680 52.737 52.037 0.034 0.000 0.670 256 A CB -0.382 18.639 19.000 0.037 0.000 0.804 256 A HN 0.526 nan 8.150 nan 0.000 0.453 257 L N -1.113 120.131 121.223 0.034 0.000 2.095 257 L HA -0.159 4.181 4.340 -0.000 0.000 0.204 257 L C 2.591 179.474 176.870 0.022 0.000 1.080 257 L CA 0.912 55.769 54.840 0.028 0.000 0.759 257 L CB -0.743 41.335 42.059 0.032 0.000 0.914 257 L HN 0.443 nan 8.230 nan 0.000 0.439 258 C N 0.484 119.801 119.300 0.029 0.000 2.413 258 C HA -0.177 4.283 4.460 -0.000 0.000 0.276 258 C C 2.685 177.682 174.990 0.012 0.000 1.236 258 C CA 0.585 59.617 59.018 0.025 0.000 1.735 258 C CB -0.822 26.944 27.740 0.044 0.000 2.031 258 C HN 0.438 nan 8.230 nan 0.000 0.474 259 I N 0.213 120.792 120.570 0.016 0.000 2.454 259 I HA -0.102 4.067 4.170 -0.000 0.000 0.254 259 I C 0.719 176.837 176.117 0.002 0.000 1.156 259 I CA 0.297 61.603 61.300 0.009 0.000 1.433 259 I CB -0.537 37.471 38.000 0.014 0.000 1.082 259 I HN 0.179 nan 8.210 nan 0.000 0.432 260 L N 3.049 124.273 121.223 0.003 0.000 2.737 260 L HA -0.088 4.252 4.340 -0.000 0.000 0.279 260 L C -1.222 175.643 176.870 -0.009 0.000 1.200 260 L CA 0.123 54.962 54.840 -0.002 0.000 0.952 260 L CB -0.345 41.713 42.059 -0.001 0.000 1.240 260 L HN -0.042 nan 8.230 nan 0.000 0.486 261 P HA -0.126 nan 4.420 nan 0.000 0.216 261 P C 0.415 177.706 177.300 -0.015 0.000 1.153 261 P CA 0.741 63.834 63.100 -0.012 0.000 0.844 261 P CB 0.297 31.992 31.700 -0.008 0.000 0.787 262 Q N -1.279 118.513 119.800 -0.013 0.000 2.139 262 Q HA 0.211 4.551 4.340 -0.000 0.000 0.301 262 Q C -2.274 173.717 176.000 -0.014 0.000 0.874 262 Q CA -0.673 55.122 55.803 -0.014 0.000 1.116 262 Q CB -0.391 28.340 28.738 -0.011 0.000 1.278 262 Q HN 0.131 nan 8.270 nan 0.000 0.426 263 P HA 0.279 nan 4.420 nan 0.000 0.280 263 P C -1.093 176.196 177.300 -0.018 0.000 1.431 263 P CA 0.116 63.206 63.100 -0.017 0.000 1.058 263 P CB 0.561 32.250 31.700 -0.018 0.000 1.521 264 E N 0.831 121.019 120.200 -0.021 0.000 2.506 264 E HA 0.280 4.630 4.350 -0.000 0.000 0.308 264 E C -1.520 175.060 176.600 -0.033 0.000 0.931 264 E CA -0.329 56.056 56.400 -0.025 0.000 0.800 264 E CB 0.629 30.316 29.700 -0.023 0.000 1.292 264 E HN -0.223 nan 8.360 nan 0.000 0.401 265 D N 4.039 124.412 120.400 -0.044 0.000 2.981 265 D HA -0.077 4.563 4.640 -0.000 0.000 0.193 265 D C 0.502 176.765 176.300 -0.060 0.000 1.025 265 D CA 0.423 54.384 54.000 -0.065 0.000 0.842 265 D CB -0.634 40.130 40.800 -0.059 0.000 1.010 265 D HN 0.520 nan 8.370 nan 0.000 0.449 266 M N 0.004 119.576 119.600 -0.046 0.000 2.334 266 M HA -0.015 4.465 4.480 -0.000 0.000 0.266 266 M C 2.027 178.318 176.300 -0.015 0.000 1.082 266 M CA 1.020 56.306 55.300 -0.024 0.000 1.141 266 M CB -0.655 31.938 32.600 -0.012 0.000 1.380 266 M HN 0.350 nan 8.290 nan 0.000 0.440 267 N N 0.683 119.363 118.700 -0.034 0.000 2.120 267 N HA -0.200 4.540 4.740 -0.000 0.000 0.188 267 N C 1.309 176.833 175.510 0.023 0.000 1.024 267 N CA 1.443 54.493 53.050 -0.000 0.000 0.852 267 N CB -0.848 37.623 38.487 -0.027 0.000 1.003 267 N HN 0.455 nan 8.380 nan 0.000 0.424 268 E N -0.071 120.096 120.200 -0.055 0.000 2.268 268 E HA -0.011 4.339 4.350 -0.000 0.000 0.195 268 E C 2.028 178.652 176.600 0.041 0.000 0.995 268 E CA 0.327 56.729 56.400 0.003 0.000 0.836 268 E CB 0.078 29.735 29.700 -0.072 0.000 0.763 268 E HN 0.379 nan 8.360 nan 0.000 0.491 269 R N 0.154 120.664 120.500 0.017 0.000 2.075 269 R HA -0.039 4.301 4.340 -0.000 0.000 0.226 269 R C 2.343 178.661 176.300 0.030 0.000 1.114 269 R CA 0.704 56.815 56.100 0.019 0.000 0.972 269 R CB -0.139 30.165 30.300 0.006 0.000 0.869 269 R HN 0.074 nan 8.270 nan 0.000 0.437 270 V N 1.589 121.529 119.914 0.042 0.000 2.427 270 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 270 V C 2.276 178.407 176.094 0.062 0.000 1.051 270 V CA 1.243 63.574 62.300 0.051 0.000 1.048 270 V CB -0.401 31.461 31.823 0.064 0.000 0.666 270 V HN 0.217 nan 8.190 nan 0.000 0.456 271 L N 0.371 121.653 121.223 0.098 0.000 2.046 271 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 271 L C 2.382 179.275 176.870 0.037 0.000 1.077 271 L CA 1.948 56.854 54.840 0.111 0.000 0.747 271 L CB -0.772 41.420 42.059 0.221 0.000 0.896 271 L HN 0.385 nan 8.230 nan 0.000 0.432 272 E N -0.489 119.735 120.200 0.041 0.000 2.085 272 E HA -0.243 4.106 4.350 -0.000 0.000 0.194 272 E C 2.120 178.714 176.600 -0.010 0.000 0.994 272 E CA 1.262 57.670 56.400 0.014 0.000 0.801 272 E CB -0.313 29.400 29.700 0.022 0.000 0.743 272 E HN 0.663 nan 8.360 nan 0.000 0.453 273 A N 0.870 123.686 122.820 -0.007 0.000 1.969 273 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 273 A C 2.130 179.690 177.584 -0.039 0.000 1.169 273 A CA 1.092 53.117 52.037 -0.021 0.000 0.635 273 A CB -0.364 18.628 19.000 -0.013 0.000 0.810 273 A HN 0.125 nan 8.150 nan 0.000 0.445 274 M N -1.041 118.535 119.600 -0.040 0.000 2.067 274 M HA -0.139 4.341 4.480 -0.000 0.000 0.260 274 M C 2.261 178.489 176.300 -0.119 0.000 1.069 274 M CA 2.031 57.285 55.300 -0.076 0.000 1.117 274 M CB -0.759 31.794 32.600 -0.078 0.000 1.334 274 M HN 0.377 nan 8.290 nan 0.000 0.407 275 T N 0.016 114.494 114.554 -0.126 0.000 2.760 275 T HA -0.210 4.140 4.350 -0.000 0.000 0.269 275 T C 1.668 176.321 174.700 -0.078 0.000 1.047 275 T CA 1.443 63.471 62.100 -0.119 0.000 1.139 275 T CB -0.267 68.549 68.868 -0.087 0.000 0.855 275 T HN 0.434 nan 8.240 nan 0.000 0.471 276 E N 0.275 120.440 120.200 -0.059 0.000 2.112 276 E HA -0.083 4.266 4.350 -0.000 0.000 0.190 276 E C 2.410 178.978 176.600 -0.052 0.000 0.979 276 E CA 0.578 56.950 56.400 -0.046 0.000 0.814 276 E CB 0.054 29.733 29.700 -0.035 0.000 0.762 276 E HN 0.227 nan 8.360 nan 0.000 0.460 277 R N 0.771 121.234 120.500 -0.062 0.000 2.148 277 R HA -0.011 4.329 4.340 -0.000 0.000 0.227 277 R C 1.852 178.115 176.300 -0.062 0.000 1.103 277 R CA 1.485 57.547 56.100 -0.064 0.000 0.983 277 R CB -0.435 29.822 30.300 -0.072 0.000 0.874 277 R HN 0.089 nan 8.270 nan 0.000 0.451 278 A N 0.754 123.530 122.820 -0.074 0.000 1.969 278 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 278 A C 1.719 179.270 177.584 -0.055 0.000 1.169 278 A CA 1.486 53.478 52.037 -0.075 0.000 0.635 278 A CB -0.325 18.608 19.000 -0.112 0.000 0.810 278 A HN 0.575 nan 8.150 nan 0.000 0.445 279 E N -0.929 119.242 120.200 -0.048 0.000 2.371 279 E HA -0.044 4.306 4.350 -0.000 0.000 0.194 279 E C 1.642 178.225 176.600 -0.029 0.000 1.012 279 E CA 0.400 56.780 56.400 -0.034 0.000 0.860 279 E CB -0.114 29.569 29.700 -0.028 0.000 0.811 279 E HN 0.442 nan 8.360 nan 0.000 0.502 280 M N 1.082 120.662 119.600 -0.033 0.000 2.081 280 M HA -0.081 4.399 4.480 -0.000 0.000 0.261 280 M C 1.472 177.756 176.300 -0.027 0.000 1.075 280 M CA 1.455 56.737 55.300 -0.029 0.000 1.133 280 M CB -0.655 31.924 32.600 -0.035 0.000 1.330 280 M HN -0.017 nan 8.290 nan 0.000 0.414 281 D N -0.310 120.072 120.400 -0.030 0.000 2.249 281 D HA -0.058 4.582 4.640 -0.000 0.000 0.205 281 D C 0.419 176.706 176.300 -0.022 0.000 0.962 281 D CA 0.403 54.388 54.000 -0.025 0.000 0.860 281 D CB 0.026 40.810 40.800 -0.026 0.000 0.955 281 D HN 0.469 nan 8.370 nan 0.000 0.505 282 E N -0.492 119.693 120.200 -0.026 0.000 2.497 282 E HA -0.144 4.206 4.350 -0.000 0.000 0.273 282 E C -0.484 176.103 176.600 -0.021 0.000 1.045 282 E CA -0.317 56.070 56.400 -0.022 0.000 0.797 282 E CB -1.132 28.559 29.700 -0.015 0.000 1.352 282 E HN 0.080 nan 8.360 nan 0.000 0.399 283 V N -1.281 118.616 119.914 -0.028 0.000 3.488 283 V HA 0.454 4.574 4.120 -0.000 0.000 0.291 283 V C 0.897 176.969 176.094 -0.036 0.000 1.163 283 V CA -0.686 61.599 62.300 -0.024 0.000 0.971 283 V CB 1.114 32.924 31.823 -0.021 0.000 1.245 283 V HN 0.072 nan 8.190 nan 0.000 0.456 284 E N 1.165 121.346 120.200 -0.031 0.000 2.266 284 E HA 0.205 4.555 4.350 -0.000 0.000 0.277 284 E C 1.155 177.691 176.600 -0.107 0.000 1.018 284 E CA -0.396 55.973 56.400 -0.051 0.000 0.840 284 E CB 1.536 31.234 29.700 -0.004 0.000 1.082 284 E HN 0.617 nan 8.360 nan 0.000 0.395 285 R N 2.571 122.930 120.500 -0.236 0.000 2.159 285 R HA -0.106 4.234 4.340 -0.000 0.000 0.237 285 R C 0.904 176.948 176.300 -0.427 0.000 1.131 285 R CA 1.410 57.276 56.100 -0.391 0.000 0.982 285 R CB -0.239 29.729 30.300 -0.554 0.000 0.868 285 R HN 0.401 nan 8.270 nan 0.000 0.453 286 F N 0.585 120.532 119.950 -0.006 0.000 2.641 286 F HA 0.221 4.748 4.527 -0.000 0.000 0.302 286 F C 2.150 177.949 175.800 -0.002 0.000 1.098 286 F CA -0.703 57.296 58.000 -0.002 0.000 1.318 286 F CB 0.358 39.358 39.000 -0.000 0.000 1.035 286 F HN -0.011 nan 8.300 nan 0.000 0.551 287 Q N 1.911 121.779 119.800 0.114 0.000 2.030 287 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 287 Q C -0.737 175.302 176.000 0.066 0.000 0.986 287 Q CA 2.258 58.105 55.803 0.073 0.000 0.843 287 Q CB -1.318 27.439 28.738 0.031 0.000 0.904 287 Q HN 0.161 nan 8.270 nan 0.000 0.420 288 P HA -0.148 nan 4.420 nan 0.000 0.215 288 P C 1.009 178.343 177.300 0.057 0.000 1.157 288 P CA 1.199 64.327 63.100 0.046 0.000 0.868 288 P CB -0.108 31.614 31.700 0.037 0.000 0.788 289 L N -1.777 119.500 121.223 0.090 0.000 2.012 289 L HA -0.205 4.134 4.340 -0.000 0.000 0.210 289 L C 2.468 179.366 176.870 0.046 0.000 1.073 289 L CA 1.301 56.187 54.840 0.075 0.000 0.748 289 L CB -1.147 40.978 42.059 0.109 0.000 0.891 289 L HN -0.044 nan 8.230 nan 0.000 0.431 290 L N -0.119 121.141 121.223 0.061 0.000 2.017 290 L HA -0.253 4.086 4.340 -0.000 0.000 0.208 290 L C 2.021 178.904 176.870 0.020 0.000 1.073 290 L CA 1.796 56.655 54.840 0.032 0.000 0.745 290 L CB -0.498 41.589 42.059 0.048 0.000 0.894 290 L HN 0.203 nan 8.230 nan 0.000 0.432 291 D N -0.833 119.583 120.400 0.027 0.000 2.190 291 D HA -0.178 4.462 4.640 -0.000 0.000 0.200 291 D C 2.089 178.397 176.300 0.013 0.000 0.992 291 D CA 1.342 55.353 54.000 0.019 0.000 0.854 291 D CB -0.406 40.407 40.800 0.021 0.000 0.936 291 D HN 0.454 nan 8.370 nan 0.000 0.462 292 G N -0.333 108.475 108.800 0.014 0.000 2.484 292 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.218 292 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.218 292 G C 1.412 176.311 174.900 -0.002 0.000 1.130 292 G CA 0.035 45.140 45.100 0.008 0.000 0.784 292 G HN 0.270 nan 8.290 nan 0.000 0.543 293 L N -0.632 120.586 121.223 -0.008 0.000 2.509 293 L HA 0.194 4.534 4.340 -0.000 0.000 0.222 293 L C 0.672 177.532 176.870 -0.017 0.000 1.123 293 L CA -0.313 54.515 54.840 -0.021 0.000 0.856 293 L CB -0.032 42.003 42.059 -0.040 0.000 0.985 293 L HN -0.049 nan 8.230 nan 0.000 0.456 294 K N 1.899 122.295 120.400 -0.007 0.000 2.476 294 K HA -0.093 4.227 4.320 -0.000 0.000 0.273 294 K C 0.581 177.178 176.600 -0.005 0.000 1.056 294 K CA 0.198 56.483 56.287 -0.004 0.000 1.150 294 K CB 0.002 32.503 32.500 0.002 0.000 0.838 294 K HN 0.181 nan 8.250 nan 0.000 0.486 295 S N 2.317 118.013 115.700 -0.006 0.000 2.525 295 S HA 0.381 4.851 4.470 -0.000 0.000 0.285 295 S C 1.198 175.797 174.600 -0.002 0.000 1.283 295 S CA 0.088 58.285 58.200 -0.005 0.000 1.072 295 S CB 0.800 63.997 63.200 -0.005 0.000 0.867 295 S HN 0.892 nan 8.310 nan 0.000 0.492 296 G N 2.269 111.068 108.800 -0.001 0.000 2.421 296 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.188 296 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.188 296 G C 0.213 175.114 174.900 0.002 0.000 1.001 296 G CA -0.013 45.088 45.100 0.001 0.000 0.693 296 G HN 1.415 nan 8.290 nan 0.000 0.479 297 T N -0.112 114.443 114.554 0.001 0.000 2.881 297 T HA 0.662 5.012 4.350 -0.000 0.000 0.278 297 T C 0.708 175.409 174.700 0.002 0.000 0.982 297 T CA 0.559 62.660 62.100 0.002 0.000 0.989 297 T CB 1.657 70.526 68.868 0.002 0.000 1.058 297 T HN 1.468 nan 8.240 nan 0.000 0.529 298 S N 0.228 115.930 115.700 0.004 0.000 2.565 298 S HA 0.239 4.709 4.470 -0.000 0.000 0.274 298 S C 1.359 175.960 174.600 0.003 0.000 1.309 298 S CA -0.836 57.367 58.200 0.004 0.000 1.043 298 S CB -0.179 63.026 63.200 0.008 0.000 0.939 298 S HN 0.623 nan 8.310 nan 0.000 0.504 299 I N 2.924 123.495 120.570 0.001 0.000 2.181 299 I HA -0.303 3.867 4.170 -0.000 0.000 0.247 299 I C 2.814 178.932 176.117 0.001 0.000 1.081 299 I CA 2.000 63.300 61.300 -0.001 0.000 1.340 299 I CB -0.864 37.136 38.000 -0.001 0.000 1.036 299 I HN 0.919 nan 8.210 nan 0.000 0.417 300 A N 0.384 123.208 122.820 0.006 0.000 1.869 300 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 300 A C 2.283 179.873 177.584 0.009 0.000 1.203 300 A CA 2.269 54.312 52.037 0.010 0.000 0.638 300 A CB -1.110 17.899 19.000 0.015 0.000 0.831 300 A HN 0.419 nan 8.150 nan 0.000 0.450 301 L N -0.272 120.956 121.223 0.009 0.000 2.079 301 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 301 L C 2.317 179.188 176.870 0.001 0.000 1.081 301 L CA 2.262 57.107 54.840 0.008 0.000 0.752 301 L CB -0.391 41.673 42.059 0.007 0.000 0.896 301 L HN 0.372 nan 8.230 nan 0.000 0.433 302 K N -1.073 119.324 120.400 -0.004 0.000 2.002 302 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 302 K C 1.923 178.512 176.600 -0.017 0.000 1.048 302 K CA 1.798 58.076 56.287 -0.015 0.000 0.930 302 K CB -0.569 31.920 32.500 -0.019 0.000 0.714 302 K HN 0.248 nan 8.250 nan 0.000 0.438 303 V N 1.230 121.138 119.914 -0.010 0.000 2.380 303 V HA -0.239 3.881 4.120 -0.000 0.000 0.251 303 V C 2.438 178.533 176.094 0.001 0.000 1.063 303 V CA 2.191 64.487 62.300 -0.006 0.000 1.055 303 V CB -1.267 30.557 31.823 0.001 0.000 0.657 303 V HN 0.532 nan 8.190 nan 0.000 0.455 304 G N -0.500 108.304 108.800 0.006 0.000 2.459 304 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.217 304 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.217 304 G C 1.687 176.595 174.900 0.015 0.000 1.183 304 G CA 1.538 46.647 45.100 0.015 0.000 0.776 304 G HN 0.594 nan 8.290 nan 0.000 0.552 305 C N -0.290 119.014 119.300 0.006 0.000 2.457 305 C HA 0.185 4.644 4.460 -0.000 0.000 0.278 305 C C 2.636 177.619 174.990 -0.011 0.000 1.309 305 C CA 0.243 59.265 59.018 0.006 0.000 1.735 305 C CB -1.108 26.632 27.740 0.000 0.000 1.992 305 C HN 0.359 nan 8.230 nan 0.000 0.493 306 L N 1.187 122.391 121.223 -0.031 0.000 2.083 306 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 306 L C 2.729 179.601 176.870 0.003 0.000 1.083 306 L CA 1.700 56.510 54.840 -0.050 0.000 0.752 306 L CB -0.879 41.132 42.059 -0.080 0.000 0.899 306 L HN 0.422 nan 8.230 nan 0.000 0.433 307 Q N -0.979 118.830 119.800 0.015 0.000 2.096 307 Q HA -0.259 4.081 4.340 -0.000 0.000 0.204 307 Q C 2.279 178.306 176.000 0.045 0.000 0.982 307 Q CA 2.229 58.052 55.803 0.034 0.000 0.850 307 Q CB -0.215 28.541 28.738 0.029 0.000 0.901 307 Q HN 0.529 nan 8.270 nan 0.000 0.422 308 L N 0.391 121.638 121.223 0.041 0.000 2.072 308 L HA -0.104 4.236 4.340 -0.000 0.000 0.205 308 L C 2.108 179.017 176.870 0.064 0.000 1.079 308 L CA 1.156 56.030 54.840 0.057 0.000 0.752 308 L CB -0.286 41.810 42.059 0.062 0.000 0.906 308 L HN 0.273 nan 8.230 nan 0.000 0.436 309 I N 0.182 120.775 120.570 0.039 0.000 2.091 309 I HA -0.453 3.716 4.170 -0.000 0.000 0.240 309 I C 2.214 178.387 176.117 0.094 0.000 1.046 309 I CA 2.304 63.620 61.300 0.027 0.000 1.306 309 I CB -0.613 37.383 38.000 -0.008 0.000 1.018 309 I HN 0.442 nan 8.210 nan 0.000 0.404 310 N N 0.212 118.982 118.700 0.117 0.000 2.149 310 N HA -0.195 4.545 4.740 -0.000 0.000 0.188 310 N C 1.872 177.437 175.510 0.091 0.000 1.019 310 N CA 1.115 54.243 53.050 0.130 0.000 0.857 310 N CB -0.143 38.418 38.487 0.124 0.000 0.997 310 N HN 0.398 nan 8.380 nan 0.000 0.426 311 A N 1.076 123.944 122.820 0.079 0.000 1.972 311 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 311 A C 2.132 179.768 177.584 0.086 0.000 1.169 311 A CA 0.940 53.019 52.037 0.070 0.000 0.635 311 A CB -0.510 18.528 19.000 0.063 0.000 0.810 311 A HN 0.191 nan 8.150 nan 0.000 0.446 312 L N -0.966 120.327 121.223 0.117 0.000 2.093 312 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 312 L C 2.294 179.301 176.870 0.229 0.000 1.085 312 L CA 1.138 56.085 54.840 0.178 0.000 0.755 312 L CB -0.247 41.933 42.059 0.203 0.000 0.904 312 L HN 0.401 nan 8.230 nan 0.000 0.435 313 I N -2.112 118.560 120.570 0.170 0.000 2.556 313 I HA -0.139 4.031 4.170 -0.000 0.000 0.251 313 I C 2.436 178.611 176.117 0.096 0.000 1.105 313 I CA 0.553 61.955 61.300 0.169 0.000 1.436 313 I CB -0.457 37.594 38.000 0.085 0.000 1.139 313 I HN 0.024 nan 8.210 nan 0.000 0.438 314 T N 2.238 116.827 114.554 0.059 0.000 2.620 314 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 314 T C -0.603 174.107 174.700 0.017 0.000 1.044 314 T CA 2.080 64.198 62.100 0.030 0.000 1.161 314 T CB -1.082 67.803 68.868 0.028 0.000 0.862 314 T HN 0.264 nan 8.240 nan 0.000 0.438 315 P HA 0.315 nan 4.420 nan 0.000 0.249 315 P C -0.256 177.006 177.300 -0.063 0.000 1.229 315 P CA 0.178 63.264 63.100 -0.022 0.000 0.788 315 P CB -0.237 31.447 31.700 -0.026 0.000 1.072 316 A N 0.988 123.773 122.820 -0.059 0.000 2.522 316 A HA -0.026 4.294 4.320 -0.000 0.000 0.256 316 A C 1.603 179.138 177.584 -0.082 0.000 1.086 316 A CA -0.018 51.925 52.037 -0.158 0.000 0.763 316 A CB -0.231 18.772 19.000 0.005 0.000 1.024 316 A HN 0.154 nan 8.150 nan 0.000 0.502 317 E N 1.987 122.113 120.200 -0.123 0.000 2.072 317 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 317 E C 0.592 177.184 176.600 -0.013 0.000 0.985 317 E CA 1.444 57.809 56.400 -0.059 0.000 0.801 317 E CB 0.045 29.705 29.700 -0.066 0.000 0.750 317 E HN 0.877 nan 8.360 nan 0.000 0.452 318 E N 0.251 120.456 120.200 0.008 0.000 2.166 318 E HA 0.108 4.458 4.350 -0.000 0.000 0.275 318 E C 0.773 177.444 176.600 0.118 0.000 0.941 318 E CA -0.424 56.012 56.400 0.060 0.000 0.784 318 E CB 1.806 31.542 29.700 0.060 0.000 1.115 318 E HN 0.100 nan 8.360 nan 0.000 0.399 319 L N 3.075 124.349 121.223 0.085 0.000 2.103 319 L HA -0.266 4.074 4.340 -0.000 0.000 0.215 319 L C 1.281 178.216 176.870 0.109 0.000 1.080 319 L CA 2.244 57.134 54.840 0.083 0.000 0.764 319 L CB -0.399 41.687 42.059 0.045 0.000 0.890 319 L HN 0.647 nan 8.230 nan 0.000 0.435 320 D N -1.093 119.379 120.400 0.120 0.000 2.117 320 D HA -0.228 4.412 4.640 -0.000 0.000 0.197 320 D C 1.951 178.368 176.300 0.195 0.000 0.987 320 D CA 1.617 55.696 54.000 0.132 0.000 0.829 320 D CB -0.382 40.488 40.800 0.116 0.000 0.961 320 D HN 0.456 nan 8.370 nan 0.000 0.460 321 F N 1.603 121.604 119.950 0.084 0.000 2.031 321 F HA -0.190 4.337 4.527 -0.000 0.000 0.295 321 F C 2.512 178.355 175.800 0.071 0.000 1.133 321 F CA 1.427 59.475 58.000 0.081 0.000 1.188 321 F CB -0.046 38.979 39.000 0.043 0.000 0.974 321 F HN -0.254 nan 8.300 nan 0.000 0.473 322 R N 0.043 120.747 120.500 0.341 0.000 2.159 322 R HA -0.246 4.094 4.340 -0.000 0.000 0.249 322 R C 2.042 178.382 176.300 0.067 0.000 1.136 322 R CA 2.437 58.643 56.100 0.176 0.000 0.951 322 R CB -1.174 29.202 30.300 0.127 0.000 0.876 322 R HN 0.317 nan 8.270 nan 0.000 0.440 323 V N -0.822 119.142 119.914 0.084 0.000 2.323 323 V HA -0.244 3.876 4.120 -0.000 0.000 0.244 323 V C 2.093 178.244 176.094 0.095 0.000 1.041 323 V CA 2.104 64.451 62.300 0.077 0.000 1.025 323 V CB -0.682 31.184 31.823 0.073 0.000 0.656 323 V HN 0.511 nan 8.190 nan 0.000 0.451 324 H N -0.288 118.753 119.070 -0.048 0.000 2.265 324 H HA -0.219 4.337 4.556 -0.000 0.000 0.293 324 H C 2.330 177.599 175.328 -0.098 0.000 1.089 324 H CA 2.287 58.286 56.048 -0.082 0.000 1.244 324 H CB 0.130 29.806 29.762 -0.142 0.000 1.355 324 H HN 0.221 nan 8.280 nan 0.000 0.485 325 I N 0.907 121.437 120.570 -0.067 0.000 2.142 325 I HA -0.243 3.927 4.170 -0.000 0.000 0.240 325 I C 2.767 178.861 176.117 -0.037 0.000 1.078 325 I CA 1.398 62.606 61.300 -0.152 0.000 1.343 325 I CB -1.239 36.572 38.000 -0.315 0.000 1.046 325 I HN 0.390 nan 8.210 nan 0.000 0.405 326 R N 0.637 121.137 120.500 0.001 0.000 2.083 326 R HA -0.176 4.164 4.340 -0.000 0.000 0.237 326 R C 2.535 178.888 176.300 0.089 0.000 1.137 326 R CA 2.133 58.272 56.100 0.065 0.000 0.951 326 R CB -0.100 30.244 30.300 0.074 0.000 0.851 326 R HN 0.210 nan 8.270 nan 0.000 0.434 327 S N 0.544 116.298 115.700 0.089 0.000 2.359 327 S HA -0.251 4.219 4.470 -0.000 0.000 0.222 327 S C 1.695 176.333 174.600 0.063 0.000 1.038 327 S CA 1.803 60.041 58.200 0.062 0.000 1.051 327 S CB -0.368 62.863 63.200 0.052 0.000 0.944 327 S HN 0.493 nan 8.310 nan 0.000 0.433 328 E N 0.482 120.754 120.200 0.119 0.000 2.136 328 E HA -0.218 4.132 4.350 -0.000 0.000 0.202 328 E C 1.952 178.617 176.600 0.108 0.000 1.019 328 E CA 1.267 57.758 56.400 0.151 0.000 0.819 328 E CB -0.201 29.663 29.700 0.274 0.000 0.739 328 E HN 0.450 nan 8.360 nan 0.000 0.458 329 L N -0.211 121.031 121.223 0.032 0.000 2.093 329 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 329 L C 2.619 179.504 176.870 0.024 0.000 1.085 329 L CA 0.598 55.425 54.840 -0.022 0.000 0.755 329 L CB -0.279 41.713 42.059 -0.112 0.000 0.904 329 L HN 0.306 nan 8.230 nan 0.000 0.435 330 M N -0.907 118.716 119.600 0.038 0.000 2.117 330 M HA -0.175 4.305 4.480 -0.000 0.000 0.262 330 M C 2.314 178.615 176.300 0.002 0.000 1.065 330 M CA 1.341 56.653 55.300 0.019 0.000 1.114 330 M CB -1.228 31.332 32.600 -0.066 0.000 1.361 330 M HN 0.124 nan 8.290 nan 0.000 0.408 331 R N 1.258 121.761 120.500 0.005 0.000 2.133 331 R HA -0.101 4.239 4.340 -0.000 0.000 0.247 331 R C 1.708 178.017 176.300 0.016 0.000 1.151 331 R CA 1.298 57.402 56.100 0.005 0.000 0.971 331 R CB -1.010 29.303 30.300 0.023 0.000 0.866 331 R HN 0.486 nan 8.270 nan 0.000 0.447 332 L N -1.258 119.985 121.223 0.034 0.000 2.653 332 L HA 0.293 4.633 4.340 -0.000 0.000 0.231 332 L C 0.943 177.829 176.870 0.025 0.000 1.153 332 L CA 0.387 55.248 54.840 0.036 0.000 0.933 332 L CB 0.043 42.139 42.059 0.061 0.000 1.175 332 L HN 0.337 nan 8.230 nan 0.000 0.473 333 G N 0.868 109.682 108.800 0.023 0.000 2.142 333 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.225 333 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.225 333 G C 0.596 175.520 174.900 0.040 0.000 1.015 333 G CA 0.288 45.405 45.100 0.028 0.000 0.716 333 G HN 0.277 nan 8.290 nan 0.000 0.508 334 L N 0.165 121.408 121.223 0.034 0.000 2.127 334 L HA 0.026 4.366 4.340 -0.000 0.000 0.211 334 L C 2.302 179.196 176.870 0.039 0.000 1.089 334 L CA 3.168 58.009 54.840 0.001 0.000 0.757 334 L CB -0.545 41.492 42.059 -0.037 0.000 0.899 334 L HN 0.598 nan 8.230 nan 0.000 0.434 335 H N -1.186 117.892 119.070 0.014 0.000 2.290 335 H HA -0.189 4.367 4.556 -0.000 0.000 0.298 335 H C 2.051 177.385 175.328 0.010 0.000 1.087 335 H CA 2.098 58.174 56.048 0.047 0.000 1.291 335 H CB 0.219 30.028 29.762 0.079 0.000 1.369 335 H HN 0.444 nan 8.280 nan 0.000 0.492 336 Q N 0.017 119.956 119.800 0.232 0.000 2.230 336 Q HA -0.065 4.275 4.340 -0.000 0.000 0.202 336 Q C 2.539 178.578 176.000 0.064 0.000 0.963 336 Q CA 1.180 57.062 55.803 0.131 0.000 0.866 336 Q CB -0.171 28.601 28.738 0.056 0.000 0.931 336 Q HN 0.459 nan 8.270 nan 0.000 0.452 337 V N 0.899 120.833 119.914 0.033 0.000 2.809 337 V HA -0.146 3.974 4.120 -0.000 0.000 0.256 337 V C 2.256 178.327 176.094 -0.039 0.000 1.080 337 V CA 0.963 63.257 62.300 -0.009 0.000 1.102 337 V CB -0.590 31.217 31.823 -0.027 0.000 0.705 337 V HN 0.189 nan 8.190 nan 0.000 0.475 338 L N 0.320 121.512 121.223 -0.052 0.000 2.084 338 L HA -0.142 4.198 4.340 -0.000 0.000 0.202 338 L C 2.947 179.779 176.870 -0.063 0.000 1.074 338 L CA 1.605 56.383 54.840 -0.105 0.000 0.757 338 L CB -0.623 41.328 42.059 -0.178 0.000 0.918 338 L HN 0.433 nan 8.230 nan 0.000 0.444 339 Q N -0.027 119.760 119.800 -0.021 0.000 2.096 339 Q HA -0.298 4.042 4.340 -0.000 0.000 0.208 339 Q C 1.775 177.773 176.000 -0.003 0.000 0.993 339 Q CA 1.769 57.573 55.803 0.002 0.000 0.862 339 Q CB -0.621 28.149 28.738 0.053 0.000 0.915 339 Q HN 0.456 nan 8.270 nan 0.000 0.416 340 E N 0.625 120.825 120.200 0.000 0.000 2.169 340 E HA -0.207 4.143 4.350 -0.000 0.000 0.202 340 E C 1.996 178.585 176.600 -0.018 0.000 1.016 340 E CA 1.540 57.937 56.400 -0.007 0.000 0.817 340 E CB -0.095 29.601 29.700 -0.007 0.000 0.736 340 E HN 0.495 nan 8.360 nan 0.000 0.462 341 L N -0.380 120.823 121.223 -0.033 0.000 2.307 341 L HA 0.010 4.350 4.340 -0.000 0.000 0.211 341 L C 1.685 178.534 176.870 -0.035 0.000 1.099 341 L CA 0.258 55.073 54.840 -0.041 0.000 0.816 341 L CB -0.052 41.968 42.059 -0.066 0.000 0.952 341 L HN -0.083 nan 8.230 nan 0.000 0.455 342 R N 0.334 120.814 120.500 -0.034 0.000 2.526 342 R HA -0.026 4.314 4.340 -0.000 0.000 0.223 342 R C 0.882 177.171 176.300 -0.017 0.000 1.250 342 R CA 0.098 56.182 56.100 -0.026 0.000 1.227 342 R CB -0.060 30.224 30.300 -0.026 0.000 1.109 342 R HN 0.322 nan 8.270 nan 0.000 0.499 343 E N 0.716 120.907 120.200 -0.015 0.000 2.256 343 E HA 0.091 4.441 4.350 -0.000 0.000 0.198 343 E C 0.620 177.215 176.600 -0.010 0.000 0.908 343 E CA 0.341 56.735 56.400 -0.010 0.000 0.915 343 E CB 0.288 29.984 29.700 -0.008 0.000 0.890 343 E HN 0.273 nan 8.360 nan 0.000 0.484 344 I N 2.977 123.540 120.570 -0.012 0.000 2.494 344 I HA 0.033 4.202 4.170 -0.000 0.000 0.289 344 I C 0.184 176.296 176.117 -0.008 0.000 1.106 344 I CA -0.211 61.083 61.300 -0.010 0.000 1.369 344 I CB -0.051 37.943 38.000 -0.011 0.000 1.410 344 I HN -0.270 nan 8.210 nan 0.000 0.523 345 E N 5.741 125.937 120.200 -0.006 0.000 2.188 345 E HA -0.046 4.304 4.350 -0.000 0.000 0.243 345 E C -0.434 176.163 176.600 -0.004 0.000 1.269 345 E CA 0.513 56.910 56.400 -0.005 0.000 0.979 345 E CB -0.340 29.358 29.700 -0.004 0.000 1.076 345 E HN 0.461 nan 8.360 nan 0.000 0.452 346 N N 2.878 121.575 118.700 -0.005 0.000 2.542 346 N HA 0.018 4.758 4.740 -0.000 0.000 0.288 346 N C 0.291 175.799 175.510 -0.003 0.000 1.115 346 N CA -0.276 52.772 53.050 -0.004 0.000 0.924 346 N CB 0.990 39.474 38.487 -0.005 0.000 1.526 346 N HN 0.041 nan 8.380 nan 0.000 0.515 347 E N 2.572 122.771 120.200 -0.001 0.000 2.035 347 E HA -0.224 4.125 4.350 -0.000 0.000 0.204 347 E C 0.451 177.051 176.600 0.001 0.000 1.025 347 E CA 2.079 58.479 56.400 -0.000 0.000 0.835 347 E CB -0.073 29.627 29.700 0.001 0.000 0.764 347 E HN 0.674 nan 8.360 nan 0.000 0.457 348 D N 0.198 120.599 120.400 0.002 0.000 2.104 348 D HA -0.174 4.466 4.640 -0.000 0.000 0.194 348 D C 1.906 178.207 176.300 0.002 0.000 0.994 348 D CA 1.477 55.479 54.000 0.003 0.000 0.830 348 D CB -0.238 40.565 40.800 0.005 0.000 0.959 348 D HN 0.058 nan 8.370 nan 0.000 0.452 349 M N 0.703 120.301 119.600 -0.003 0.000 2.159 349 M HA -0.105 4.375 4.480 -0.000 0.000 0.263 349 M C 1.527 177.822 176.300 -0.009 0.000 1.063 349 M CA 1.636 56.931 55.300 -0.009 0.000 1.110 349 M CB -0.095 32.496 32.600 -0.015 0.000 1.374 349 M HN -0.193 nan 8.290 nan 0.000 0.411 350 K N -0.942 119.455 120.400 -0.005 0.000 2.147 350 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 350 K C 1.742 178.345 176.600 0.004 0.000 1.049 350 K CA 1.455 57.740 56.287 -0.003 0.000 0.936 350 K CB -0.211 32.287 32.500 -0.003 0.000 0.722 350 K HN 0.285 nan 8.250 nan 0.000 0.446 351 V N 1.280 121.198 119.914 0.007 0.000 2.307 351 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 351 V C 2.357 178.465 176.094 0.023 0.000 1.045 351 V CA 1.536 63.844 62.300 0.013 0.000 1.024 351 V CB -0.385 31.445 31.823 0.012 0.000 0.651 351 V HN 0.321 nan 8.190 nan 0.000 0.449 352 Q N -0.261 119.552 119.800 0.021 0.000 2.079 352 Q HA -0.099 4.241 4.340 -0.000 0.000 0.200 352 Q C 2.337 178.371 176.000 0.057 0.000 0.974 352 Q CA 1.519 57.342 55.803 0.034 0.000 0.840 352 Q CB -0.456 28.291 28.738 0.015 0.000 0.898 352 Q HN 0.549 nan 8.270 nan 0.000 0.430 353 L N -0.068 121.171 121.223 0.027 0.000 2.042 353 L HA -0.235 4.104 4.340 -0.000 0.000 0.210 353 L C 2.802 179.726 176.870 0.090 0.000 1.076 353 L CA 1.134 55.998 54.840 0.040 0.000 0.749 353 L CB -0.571 41.486 42.059 -0.004 0.000 0.893 353 L HN 0.345 nan 8.230 nan 0.000 0.432 354 C N -0.786 118.546 119.300 0.053 0.000 2.425 354 C HA -0.108 4.352 4.460 -0.000 0.000 0.277 354 C C 2.743 177.764 174.990 0.052 0.000 1.280 354 C CA 0.707 59.750 59.018 0.042 0.000 1.744 354 C CB -0.459 27.294 27.740 0.021 0.000 1.989 354 C HN 0.360 nan 8.230 nan 0.000 0.491 355 V N 0.087 120.043 119.914 0.069 0.000 2.379 355 V HA -0.100 4.020 4.120 -0.000 0.000 0.245 355 V C 2.098 178.235 176.094 0.072 0.000 1.044 355 V CA 2.261 64.597 62.300 0.060 0.000 1.036 355 V CB -0.987 30.875 31.823 0.066 0.000 0.664 355 V HN 0.615 nan 8.190 nan 0.000 0.453 356 F N 1.647 121.585 119.950 -0.020 0.000 2.069 356 F HA -0.238 4.289 4.527 0.000 0.000 0.298 356 F C 2.222 178.002 175.800 -0.034 0.000 1.113 356 F CA 2.308 60.293 58.000 -0.026 0.000 1.214 356 F CB -0.280 38.699 39.000 -0.036 0.000 0.978 356 F HN 0.243 nan 8.300 nan 0.000 0.474 357 D N 0.132 120.599 120.400 0.111 0.000 2.097 357 D HA -0.160 4.479 4.640 -0.000 0.000 0.197 357 D C 2.157 178.411 176.300 -0.076 0.000 0.984 357 D CA 1.550 55.554 54.000 0.006 0.000 0.826 357 D CB -0.686 40.137 40.800 0.038 0.000 0.973 357 D HN 0.450 nan 8.370 nan 0.000 0.460 358 E N 0.286 120.460 120.200 -0.043 0.000 2.097 358 E HA -0.274 4.076 4.350 -0.000 0.000 0.196 358 E C 2.021 178.583 176.600 -0.064 0.000 1.000 358 E CA 1.160 57.533 56.400 -0.045 0.000 0.804 358 E CB -0.032 29.653 29.700 -0.025 0.000 0.740 358 E HN 0.153 nan 8.360 nan 0.000 0.454 359 Q N 0.356 120.092 119.800 -0.106 0.000 1.993 359 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 359 Q C 2.207 178.126 176.000 -0.136 0.000 0.984 359 Q CA 2.042 57.771 55.803 -0.122 0.000 0.837 359 Q CB -0.846 27.786 28.738 -0.176 0.000 0.902 359 Q HN 0.272 nan 8.270 nan 0.000 0.423 360 G N 0.183 108.833 108.800 -0.251 0.000 2.545 360 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.222 360 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.222 360 G C 1.037 175.904 174.900 -0.055 0.000 1.126 360 G CA 1.333 46.313 45.100 -0.200 0.000 0.754 360 G HN 0.428 nan 8.290 nan 0.000 0.583 361 D N 0.112 120.485 120.400 -0.045 0.000 2.097 361 D HA -0.021 4.619 4.640 -0.000 0.000 0.195 361 D C 2.447 178.834 176.300 0.145 0.000 0.989 361 D CA 1.026 55.043 54.000 0.028 0.000 0.827 361 D CB -0.189 40.601 40.800 -0.016 0.000 0.966 361 D HN 0.474 nan 8.370 nan 0.000 0.456 362 E N 0.034 120.288 120.200 0.089 0.000 2.047 362 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 362 E C 1.548 178.242 176.600 0.157 0.000 0.987 362 E CA 0.975 57.455 56.400 0.133 0.000 0.799 362 E CB 0.120 29.862 29.700 0.070 0.000 0.752 362 E HN 0.200 nan 8.360 nan 0.000 0.449 363 D N 0.261 120.719 120.400 0.097 0.000 2.116 363 D HA -0.215 4.425 4.640 -0.000 0.000 0.193 363 D C 1.623 177.997 176.300 0.122 0.000 0.998 363 D CA 0.942 54.992 54.000 0.085 0.000 0.836 363 D CB -0.471 40.357 40.800 0.047 0.000 0.951 363 D HN 0.126 nan 8.370 nan 0.000 0.449 364 F N 0.482 120.450 119.950 0.030 0.000 2.069 364 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 364 F C 2.199 178.049 175.800 0.083 0.000 1.113 364 F CA 1.224 59.251 58.000 0.045 0.000 1.214 364 F CB -0.493 38.526 39.000 0.032 0.000 0.978 364 F HN -0.083 nan 8.300 nan 0.000 0.474 365 F N 1.648 121.666 119.950 0.113 0.000 2.120 365 F HA -0.261 4.265 4.527 -0.001 0.000 0.300 365 F C 2.165 177.905 175.800 -0.100 0.000 1.095 365 F CA 2.248 60.241 58.000 -0.010 0.000 1.249 365 F CB -0.812 38.233 39.000 0.075 0.000 0.995 365 F HN 0.032 nan 8.300 nan 0.000 0.480 366 D N 0.137 120.476 120.400 -0.102 0.000 2.084 366 D HA -0.155 4.485 4.640 -0.000 0.000 0.196 366 D C 2.340 178.502 176.300 -0.230 0.000 0.985 366 D CA 1.149 55.038 54.000 -0.184 0.000 0.826 366 D CB -0.772 40.009 40.800 -0.032 0.000 0.978 366 D HN 0.245 nan 8.370 nan 0.000 0.456 367 L N 1.556 122.669 121.223 -0.183 0.000 2.042 367 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 367 L C 2.113 178.821 176.870 -0.270 0.000 1.076 367 L CA 1.650 56.380 54.840 -0.183 0.000 0.749 367 L CB -0.637 41.347 42.059 -0.124 0.000 0.893 367 L HN -0.074 nan 8.230 nan 0.000 0.432 368 K N -0.962 119.179 120.400 -0.431 0.000 2.044 368 K HA -0.187 4.133 4.320 -0.000 0.000 0.210 368 K C 1.803 178.208 176.600 -0.325 0.000 1.049 368 K CA 1.642 57.659 56.287 -0.450 0.000 0.927 368 K CB -0.486 31.644 32.500 -0.617 0.000 0.713 368 K HN 0.517 nan 8.250 nan 0.000 0.443 369 G N 0.147 108.722 108.800 -0.374 0.000 2.551 369 G HA2 -0.148 3.811 3.960 -0.000 0.000 0.216 369 G HA3 -0.148 3.811 3.960 -0.000 0.000 0.216 369 G C 1.470 176.246 174.900 -0.207 0.000 1.137 369 G CA -0.065 44.853 45.100 -0.303 0.000 0.798 369 G HN 0.248 nan 8.290 nan 0.000 0.536 370 R N -0.368 120.018 120.500 -0.190 0.000 2.091 370 R HA -0.037 4.303 4.340 -0.000 0.000 0.238 370 R C 2.389 178.623 176.300 -0.111 0.000 1.136 370 R CA 1.235 57.259 56.100 -0.127 0.000 0.959 370 R CB -0.343 29.895 30.300 -0.104 0.000 0.856 370 R HN 0.363 nan 8.270 nan 0.000 0.437 371 L N 1.272 122.418 121.223 -0.128 0.000 2.187 371 L HA -0.186 4.154 4.340 -0.000 0.000 0.213 371 L C 1.281 178.092 176.870 -0.099 0.000 1.100 371 L CA 1.864 56.640 54.840 -0.105 0.000 0.765 371 L CB -0.315 41.675 42.059 -0.115 0.000 0.904 371 L HN 0.147 nan 8.230 nan 0.000 0.437 372 D N -0.433 119.898 120.400 -0.116 0.000 2.103 372 D HA -0.149 4.491 4.640 -0.000 0.000 0.199 372 D C 1.673 177.924 176.300 -0.081 0.000 0.978 372 D CA 1.331 55.272 54.000 -0.097 0.000 0.829 372 D CB -0.121 40.614 40.800 -0.109 0.000 0.981 372 D HN 0.396 nan 8.370 nan 0.000 0.464 373 D N 0.842 121.192 120.400 -0.083 0.000 2.108 373 D HA -0.148 4.492 4.640 -0.000 0.000 0.190 373 D C 2.185 178.449 176.300 -0.060 0.000 0.995 373 D CA 0.656 54.616 54.000 -0.067 0.000 0.834 373 D CB -0.490 40.271 40.800 -0.066 0.000 0.967 373 D HN 0.172 nan 8.370 nan 0.000 0.446 374 I N 0.454 120.987 120.570 -0.060 0.000 2.530 374 I HA -0.197 3.973 4.170 -0.000 0.000 0.257 374 I C 2.239 178.320 176.117 -0.060 0.000 1.179 374 I CA 0.825 62.093 61.300 -0.053 0.000 1.440 374 I CB -0.197 37.776 38.000 -0.044 0.000 1.087 374 I HN -0.129 nan 8.210 nan 0.000 0.440 375 R N -0.612 119.849 120.500 -0.065 0.000 2.307 375 R HA 0.095 4.435 4.340 -0.000 0.000 0.199 375 R C 1.795 178.053 176.300 -0.070 0.000 1.000 375 R CA 0.846 56.904 56.100 -0.069 0.000 1.023 375 R CB 0.072 30.332 30.300 -0.067 0.000 0.908 375 R HN 0.321 nan 8.270 nan 0.000 0.473 376 M N -2.192 117.370 119.600 -0.063 0.000 2.329 376 M HA 0.115 4.595 4.480 -0.000 0.000 0.281 376 M C 0.950 177.216 176.300 -0.056 0.000 1.088 376 M CA 0.371 55.636 55.300 -0.059 0.000 1.108 376 M CB 0.828 33.398 32.600 -0.051 0.000 1.657 376 M HN -0.013 nan 8.290 nan 0.000 0.579 377 E N 0.632 120.800 120.200 -0.053 0.000 2.216 377 E HA 0.057 4.407 4.350 -0.000 0.000 0.192 377 E C 0.784 177.351 176.600 -0.054 0.000 0.988 377 E CA 0.696 57.068 56.400 -0.047 0.000 0.834 377 E CB 0.484 30.161 29.700 -0.039 0.000 0.772 377 E HN 0.261 nan 8.360 nan 0.000 0.479 378 M N 1.562 121.123 119.600 -0.066 0.000 2.746 378 M HA 0.057 4.537 4.480 -0.000 0.000 0.209 378 M C -0.920 175.308 176.300 -0.120 0.000 1.077 378 M CA -0.229 55.023 55.300 -0.080 0.000 0.695 378 M CB 0.701 33.265 32.600 -0.060 0.000 1.416 378 M HN -0.034 nan 8.290 nan 0.000 0.459 379 D N -0.849 119.473 120.400 -0.130 0.000 2.369 379 D HA 0.170 4.810 4.640 -0.000 0.000 0.211 379 D C -0.141 176.022 176.300 -0.228 0.000 1.077 379 D CA 0.166 54.071 54.000 -0.158 0.000 0.842 379 D CB 0.546 41.276 40.800 -0.117 0.000 0.947 379 D HN 0.231 nan 8.370 nan 0.000 0.509 380 D N -1.433 118.817 120.400 -0.249 0.000 2.583 380 D HA 0.251 4.891 4.640 -0.000 0.000 0.248 380 D C 0.168 176.251 176.300 -0.362 0.000 1.209 380 D CA -0.827 52.971 54.000 -0.337 0.000 0.848 380 D CB 0.845 41.528 40.800 -0.194 0.000 1.431 380 D HN -0.155 nan 8.370 nan 0.000 0.436 381 F N 0.600 120.374 119.950 -0.293 0.000 2.216 381 F HA 0.003 4.530 4.527 0.000 0.000 0.300 381 F C 2.372 177.693 175.800 -0.798 0.000 1.085 381 F CA 1.231 58.886 58.000 -0.576 0.000 1.326 381 F CB 0.072 38.668 39.000 -0.672 0.000 1.027 381 F HN 0.514 nan 8.300 nan 0.000 0.497 382 G N -0.462 108.170 108.800 -0.280 0.000 2.469 382 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.220 382 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.220 382 G C 1.633 176.506 174.900 -0.045 0.000 1.136 382 G CA 0.835 45.854 45.100 -0.136 0.000 0.759 382 G HN 0.216 nan 8.290 nan 0.000 0.562 383 E N 0.053 120.209 120.200 -0.073 0.000 2.112 383 E HA -0.016 4.334 4.350 -0.000 0.000 0.190 383 E C 2.890 179.498 176.600 0.013 0.000 0.979 383 E CA 0.332 56.719 56.400 -0.022 0.000 0.814 383 E CB -0.187 29.484 29.700 -0.049 0.000 0.762 383 E HN 0.282 nan 8.360 nan 0.000 0.460 384 V N 1.336 121.240 119.914 -0.017 0.000 2.287 384 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 384 V C 2.194 178.435 176.094 0.246 0.000 1.053 384 V CA 1.528 63.883 62.300 0.091 0.000 1.027 384 V CB -0.602 31.298 31.823 0.129 0.000 0.646 384 V HN 0.154 nan 8.190 nan 0.000 0.447 385 F N 0.190 120.200 119.950 0.099 0.000 2.126 385 F HA -0.170 4.357 4.527 0.000 0.000 0.299 385 F C 2.620 178.436 175.800 0.027 0.000 1.096 385 F CA 1.062 59.101 58.000 0.064 0.000 1.255 385 F CB -1.307 37.730 39.000 0.062 0.000 0.997 385 F HN 0.219 nan 8.300 nan 0.000 0.479 386 Q N 0.104 120.030 119.800 0.210 0.000 2.050 386 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 386 Q C 2.472 178.506 176.000 0.055 0.000 0.980 386 Q CA 1.159 57.023 55.803 0.102 0.000 0.840 386 Q CB -0.708 28.069 28.738 0.065 0.000 0.898 386 Q HN 0.340 nan 8.270 nan 0.000 0.424 387 I N 0.663 121.261 120.570 0.046 0.000 2.142 387 I HA -0.248 3.922 4.170 -0.000 0.000 0.240 387 I C 2.501 178.589 176.117 -0.049 0.000 1.078 387 I CA 1.060 62.356 61.300 -0.007 0.000 1.343 387 I CB -1.291 36.700 38.000 -0.015 0.000 1.046 387 I HN 0.130 nan 8.210 nan 0.000 0.405 388 I N 0.840 121.394 120.570 -0.028 0.000 2.052 388 I HA -0.344 3.826 4.170 -0.000 0.000 0.235 388 I C 2.692 178.774 176.117 -0.060 0.000 1.046 388 I CA 1.574 62.820 61.300 -0.089 0.000 1.308 388 I CB -0.533 37.479 38.000 0.021 0.000 1.031 388 I HN 0.145 nan 8.210 nan 0.000 0.395 389 L N 0.608 121.826 121.223 -0.008 0.000 2.137 389 L HA -0.267 4.073 4.340 -0.000 0.000 0.213 389 L C 1.695 178.552 176.870 -0.022 0.000 1.085 389 L CA 1.376 56.206 54.840 -0.016 0.000 0.760 389 L CB -0.677 41.383 42.059 0.003 0.000 0.893 389 L HN 0.456 nan 8.230 nan 0.000 0.434 390 N N -1.537 117.150 118.700 -0.022 0.000 2.236 390 N HA -0.007 4.733 4.740 -0.000 0.000 0.196 390 N C 1.294 176.782 175.510 -0.036 0.000 1.114 390 N CA 1.211 54.248 53.050 -0.023 0.000 0.859 390 N CB 0.715 39.195 38.487 -0.012 0.000 0.982 390 N HN 0.444 nan 8.380 nan 0.000 0.493 391 T N -5.033 109.485 114.554 -0.060 0.000 3.333 391 T HA 0.200 4.549 4.350 -0.000 0.000 0.289 391 T C 1.037 175.673 174.700 -0.105 0.000 0.866 391 T CA -0.093 61.965 62.100 -0.070 0.000 0.872 391 T CB -0.281 68.547 68.868 -0.067 0.000 1.227 391 T HN -0.168 nan 8.240 nan 0.000 0.676 392 V N 1.010 120.840 119.914 -0.139 0.000 2.854 392 V HA 0.365 4.485 4.120 -0.000 0.000 0.236 392 V C 2.456 178.497 176.094 -0.089 0.000 1.157 392 V CA 0.508 62.705 62.300 -0.172 0.000 1.187 392 V CB 0.145 31.741 31.823 -0.379 0.000 0.949 392 V HN 0.236 nan 8.190 nan 0.000 0.488 393 K N 0.150 120.507 120.400 -0.072 0.000 2.286 393 K HA -0.216 4.103 4.320 -0.000 0.000 0.203 393 K C 0.569 177.151 176.600 -0.030 0.000 1.045 393 K CA 1.563 57.826 56.287 -0.039 0.000 0.935 393 K CB -0.042 32.437 32.500 -0.035 0.000 0.737 393 K HN 0.397 nan 8.250 nan 0.000 0.460 394 D N 0.285 120.666 120.400 -0.031 0.000 2.599 394 D HA 0.046 4.685 4.640 -0.000 0.000 0.249 394 D C -0.224 176.064 176.300 -0.020 0.000 1.313 394 D CA 0.035 54.021 54.000 -0.023 0.000 0.815 394 D CB 0.785 41.573 40.800 -0.019 0.000 1.077 394 D HN 0.169 nan 8.370 nan 0.000 0.492 395 S N -0.679 115.007 115.700 -0.023 0.000 2.739 395 S HA 0.327 4.797 4.470 -0.000 0.000 0.306 395 S C 1.055 175.646 174.600 -0.016 0.000 1.115 395 S CA -0.687 57.505 58.200 -0.015 0.000 0.985 395 S CB 2.026 65.218 63.200 -0.014 0.000 1.133 395 S HN -0.073 nan 8.310 nan 0.000 0.541 396 K N 0.289 120.686 120.400 -0.005 0.000 2.574 396 K HA 0.079 4.398 4.320 -0.000 0.000 0.193 396 K C 1.668 178.259 176.600 -0.015 0.000 1.035 396 K CA 0.861 57.139 56.287 -0.015 0.000 0.982 396 K CB -0.554 31.956 32.500 0.016 0.000 0.795 396 K HN 0.607 nan 8.250 nan 0.000 0.491 397 A N 1.990 124.823 122.820 0.022 0.000 2.067 397 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 397 A C 2.117 179.740 177.584 0.065 0.000 1.156 397 A CA 0.902 52.987 52.037 0.080 0.000 0.683 397 A CB -0.269 18.770 19.000 0.065 0.000 0.808 397 A HN 0.456 nan 8.150 nan 0.000 0.455 398 E N 0.437 120.640 120.200 0.006 0.000 2.055 398 E HA -0.226 4.124 4.350 -0.000 0.000 0.209 398 E C -0.762 175.863 176.600 0.042 0.000 1.036 398 E CA 2.216 58.633 56.400 0.028 0.000 0.849 398 E CB -0.684 29.010 29.700 -0.009 0.000 0.767 398 E HN 0.449 nan 8.360 nan 0.000 0.461 399 P HA -0.149 nan 4.420 nan 0.000 0.217 399 P C 0.833 178.116 177.300 -0.028 0.000 1.150 399 P CA 1.458 64.501 63.100 -0.094 0.000 0.832 399 P CB -0.147 31.425 31.700 -0.214 0.000 0.787 400 H N -1.779 117.349 119.070 0.097 0.000 2.353 400 H HA -0.060 4.496 4.556 -0.000 0.000 0.300 400 H C 1.968 177.358 175.328 0.103 0.000 1.090 400 H CA 0.958 57.057 56.048 0.085 0.000 1.327 400 H CB -1.248 28.559 29.762 0.075 0.000 1.383 400 H HN 0.133 nan 8.280 nan 0.000 0.508 401 F N 1.040 121.062 119.950 0.120 0.000 2.146 401 F HA -0.105 4.422 4.527 -0.000 0.000 0.298 401 F C 2.546 178.389 175.800 0.071 0.000 1.096 401 F CA 0.622 58.670 58.000 0.081 0.000 1.275 401 F CB -0.318 38.718 39.000 0.059 0.000 1.008 401 F HN 0.023 nan 8.300 nan 0.000 0.480 402 L N -1.007 120.342 121.223 0.208 0.000 2.131 402 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 402 L C 2.487 179.393 176.870 0.060 0.000 1.092 402 L CA 1.875 56.790 54.840 0.124 0.000 0.759 402 L CB -0.597 41.521 42.059 0.097 0.000 0.903 402 L HN 0.250 nan 8.230 nan 0.000 0.435 403 S N -0.227 115.520 115.700 0.079 0.000 2.387 403 S HA -0.107 4.362 4.470 -0.000 0.000 0.226 403 S C 1.892 176.580 174.600 0.148 0.000 1.026 403 S CA 0.708 58.984 58.200 0.127 0.000 0.972 403 S CB -0.150 63.147 63.200 0.162 0.000 0.814 403 S HN 0.397 nan 8.310 nan 0.000 0.477 404 I N 1.370 121.926 120.570 -0.023 0.000 2.151 404 I HA -0.201 3.969 4.170 -0.000 0.000 0.243 404 I C 2.097 178.165 176.117 -0.081 0.000 1.080 404 I CA 0.859 62.081 61.300 -0.129 0.000 1.339 404 I CB -0.313 37.487 38.000 -0.332 0.000 1.039 404 I HN 0.301 nan 8.210 nan 0.000 0.409 405 L N 0.216 121.353 121.223 -0.144 0.000 2.042 405 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 405 L C 2.568 179.461 176.870 0.039 0.000 1.076 405 L CA 1.839 56.645 54.840 -0.057 0.000 0.749 405 L CB -1.174 40.864 42.059 -0.035 0.000 0.893 405 L HN 0.347 nan 8.230 nan 0.000 0.432 406 Q N -1.598 118.237 119.800 0.058 0.000 2.084 406 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 406 Q C 2.099 178.120 176.000 0.035 0.000 0.978 406 Q CA 1.623 57.448 55.803 0.037 0.000 0.844 406 Q CB -0.282 28.456 28.738 -0.000 0.000 0.898 406 Q HN 0.565 nan 8.270 nan 0.000 0.426 407 H N 0.165 119.241 119.070 0.010 0.000 2.456 407 H HA -0.045 4.510 4.556 -0.000 0.000 0.296 407 H C 1.624 176.989 175.328 0.062 0.000 1.079 407 H CA 1.005 57.068 56.048 0.026 0.000 1.322 407 H CB 0.046 29.815 29.762 0.011 0.000 1.388 407 H HN 0.135 nan 8.280 nan 0.000 0.538 408 L N -0.177 121.161 121.223 0.191 0.000 2.492 408 L HA 0.032 4.372 4.340 -0.000 0.000 0.223 408 L C 0.679 177.705 176.870 0.261 0.000 1.132 408 L CA 0.434 55.406 54.840 0.220 0.000 0.850 408 L CB 0.179 42.338 42.059 0.167 0.000 0.966 408 L HN 0.258 nan 8.230 nan 0.000 0.454 409 L N -0.623 120.699 121.223 0.166 0.000 3.017 409 L HA 0.123 4.463 4.340 -0.000 0.000 0.255 409 L C 1.638 178.561 176.870 0.087 0.000 1.247 409 L CA -0.227 54.705 54.840 0.153 0.000 1.038 409 L CB 0.370 42.490 42.059 0.102 0.000 1.380 409 L HN 0.224 nan 8.230 nan 0.000 0.548 410 L N 0.050 121.313 121.223 0.067 0.000 2.217 410 L HA 0.015 4.355 4.340 -0.000 0.000 0.211 410 L C 0.866 177.711 176.870 -0.043 0.000 1.107 410 L CA 0.585 55.424 54.840 -0.001 0.000 0.783 410 L CB 0.069 42.124 42.059 -0.006 0.000 0.919 410 L HN 0.132 nan 8.230 nan 0.000 0.442 411 V N 1.212 121.100 119.914 -0.043 0.000 2.572 411 V HA 0.083 4.203 4.120 -0.000 0.000 0.291 411 V C 0.655 176.727 176.094 -0.037 0.000 1.039 411 V CA -0.818 61.401 62.300 -0.135 0.000 1.055 411 V CB 0.191 31.905 31.823 -0.182 0.000 0.969 411 V HN 0.211 nan 8.190 nan 0.000 0.482 412 R N 4.159 124.625 120.500 -0.057 0.000 2.640 412 R HA -0.002 4.338 4.340 -0.000 0.000 0.270 412 R C 1.580 177.911 176.300 0.051 0.000 1.024 412 R CA 0.127 56.226 56.100 -0.002 0.000 1.085 412 R CB -0.157 30.135 30.300 -0.013 0.000 0.963 412 R HN 0.946 nan 8.270 nan 0.000 0.426 413 N N 1.868 120.608 118.700 0.066 0.000 2.459 413 N HA -0.157 4.583 4.740 -0.000 0.000 0.181 413 N C -0.198 175.363 175.510 0.085 0.000 1.046 413 N CA 0.882 53.987 53.050 0.092 0.000 0.904 413 N CB 0.164 38.696 38.487 0.076 0.000 0.964 413 N HN 0.353 nan 8.380 nan 0.000 0.444 414 D N -0.264 120.179 120.400 0.072 0.000 2.310 414 D HA -0.124 4.516 4.640 -0.000 0.000 0.212 414 D C -0.072 176.285 176.300 0.094 0.000 0.965 414 D CA 0.487 54.527 54.000 0.066 0.000 0.879 414 D CB -0.481 40.351 40.800 0.053 0.000 0.921 414 D HN 0.354 nan 8.370 nan 0.000 0.510 415 Y N 1.698 121.985 120.300 -0.023 0.000 2.650 415 Y HA 0.027 4.577 4.550 -0.000 0.000 0.342 415 Y C 1.379 177.270 175.900 -0.014 0.000 1.110 415 Y CA -0.714 57.361 58.100 -0.041 0.000 1.438 415 Y CB 0.465 38.867 38.460 -0.096 0.000 1.181 415 Y HN -0.187 nan 8.280 nan 0.000 0.526 416 E N 4.222 124.171 120.200 -0.419 0.000 2.333 416 E HA -0.179 4.171 4.350 -0.000 0.000 0.200 416 E C 0.953 177.302 176.600 -0.418 0.000 1.010 416 E CA 1.638 57.829 56.400 -0.349 0.000 0.841 416 E CB 0.037 29.581 29.700 -0.260 0.000 0.757 416 E HN 0.695 nan 8.360 nan 0.000 0.508 417 A N -0.654 121.686 122.820 -0.800 0.000 2.606 417 A HA 0.290 4.610 4.320 -0.000 0.000 0.290 417 A C 1.417 178.959 177.584 -0.070 0.000 1.174 417 A CA -0.153 51.641 52.037 -0.406 0.000 0.958 417 A CB 0.025 18.806 19.000 -0.365 0.000 1.194 417 A HN 0.101 nan 8.150 nan 0.000 0.526 418 R N 0.923 121.438 120.500 0.025 0.000 2.112 418 R HA -0.154 4.186 4.340 -0.000 0.000 0.242 418 R C -0.975 175.492 176.300 0.279 0.000 1.137 418 R CA 2.601 58.843 56.100 0.236 0.000 0.944 418 R CB -0.979 29.457 30.300 0.226 0.000 0.857 418 R HN 0.359 nan 8.270 nan 0.000 0.435 419 P HA -0.216 nan 4.420 nan 0.000 0.216 419 P C 1.362 178.788 177.300 0.210 0.000 1.157 419 P CA 2.555 65.800 63.100 0.243 0.000 0.880 419 P CB -0.226 31.556 31.700 0.137 0.000 0.791 420 Q N -1.190 118.702 119.800 0.153 0.000 2.181 420 Q HA -0.258 4.082 4.340 -0.000 0.000 0.205 420 Q C 2.125 178.230 176.000 0.176 0.000 0.980 420 Q CA 1.906 57.789 55.803 0.133 0.000 0.862 420 Q CB -2.164 26.629 28.738 0.091 0.000 0.905 420 Q HN 0.346 nan 8.270 nan 0.000 0.429 421 Y N -0.743 119.602 120.300 0.075 0.000 2.133 421 Y HA -0.155 4.395 4.550 -0.000 0.000 0.287 421 Y C 2.168 178.065 175.900 -0.005 0.000 1.134 421 Y CA 1.720 59.823 58.100 0.006 0.000 1.133 421 Y CB -0.458 37.960 38.460 -0.070 0.000 0.987 421 Y HN 0.450 nan 8.280 nan 0.000 0.502 422 Y N 0.619 120.952 120.300 0.055 0.000 2.114 422 Y HA -0.360 4.190 4.550 -0.000 0.000 0.282 422 Y C 2.716 178.574 175.900 -0.070 0.000 1.165 422 Y CA 1.949 60.019 58.100 -0.050 0.000 1.148 422 Y CB -0.372 38.123 38.460 0.058 0.000 0.972 422 Y HN 0.129 nan 8.280 nan 0.000 0.504 423 K N 0.813 121.301 120.400 0.147 0.000 2.020 423 K HA -0.252 4.068 4.320 -0.000 0.000 0.212 423 K C 2.068 178.677 176.600 0.015 0.000 1.050 423 K CA 1.784 58.114 56.287 0.072 0.000 0.929 423 K CB -0.617 31.925 32.500 0.070 0.000 0.714 423 K HN 0.357 nan 8.250 nan 0.000 0.443 424 L N 0.790 122.002 121.223 -0.019 0.000 2.043 424 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 424 L C 2.335 179.138 176.870 -0.113 0.000 1.075 424 L CA 1.685 56.488 54.840 -0.062 0.000 0.752 424 L CB -0.210 41.803 42.059 -0.076 0.000 0.891 424 L HN 0.423 nan 8.230 nan 0.000 0.432 425 I N -0.934 119.521 120.570 -0.193 0.000 2.277 425 I HA -0.249 3.921 4.170 -0.000 0.000 0.243 425 I C 2.506 178.584 176.117 -0.065 0.000 1.094 425 I CA 0.718 61.906 61.300 -0.186 0.000 1.393 425 I CB -0.339 37.468 38.000 -0.322 0.000 1.078 425 I HN 0.308 nan 8.210 nan 0.000 0.417 426 E N 1.280 121.472 120.200 -0.014 0.000 2.108 426 E HA -0.318 4.032 4.350 -0.000 0.000 0.203 426 E C 1.936 178.536 176.600 -0.001 0.000 1.022 426 E CA 2.006 58.409 56.400 0.005 0.000 0.823 426 E CB -0.079 29.635 29.700 0.022 0.000 0.744 426 E HN 0.510 nan 8.360 nan 0.000 0.456 427 E N -0.489 119.709 120.200 -0.004 0.000 2.070 427 E HA -0.235 4.115 4.350 -0.000 0.000 0.197 427 E C 2.342 178.943 176.600 0.002 0.000 1.004 427 E CA 1.679 58.082 56.400 0.004 0.000 0.805 427 E CB -0.194 29.507 29.700 0.002 0.000 0.744 427 E HN 0.406 nan 8.360 nan 0.000 0.451 428 C N 0.175 119.465 119.300 -0.017 0.000 2.466 428 C HA -0.046 4.414 4.460 -0.000 0.000 0.278 428 C C 2.762 177.743 174.990 -0.015 0.000 1.288 428 C CA 0.071 59.077 59.018 -0.019 0.000 1.722 428 C CB -0.635 27.082 27.740 -0.039 0.000 2.017 428 C HN 0.244 nan 8.230 nan 0.000 0.488 429 V N 0.767 120.670 119.914 -0.018 0.000 2.515 429 V HA -0.178 3.941 4.120 -0.000 0.000 0.250 429 V C 2.677 178.772 176.094 0.002 0.000 1.058 429 V CA 2.340 64.631 62.300 -0.015 0.000 1.064 429 V CB -0.750 31.062 31.823 -0.017 0.000 0.675 429 V HN 0.670 nan 8.190 nan 0.000 0.461 430 S N -0.018 115.689 115.700 0.013 0.000 2.383 430 S HA -0.288 4.182 4.470 -0.000 0.000 0.227 430 S C 2.103 176.739 174.600 0.060 0.000 1.026 430 S CA 1.975 60.194 58.200 0.031 0.000 0.981 430 S CB -0.294 62.924 63.200 0.031 0.000 0.818 430 S HN 0.787 nan 8.310 nan 0.000 0.472 431 Q N -0.327 119.507 119.800 0.057 0.000 2.291 431 Q HA 0.045 4.385 4.340 -0.000 0.000 0.205 431 Q C 1.806 177.849 176.000 0.071 0.000 0.970 431 Q CA 1.325 57.178 55.803 0.083 0.000 0.876 431 Q CB -0.157 28.617 28.738 0.060 0.000 0.935 431 Q HN 0.659 nan 8.270 nan 0.000 0.455 432 I N -0.473 120.115 120.570 0.030 0.000 3.645 432 I HA -0.053 4.117 4.170 -0.000 0.000 0.300 432 I C 1.338 177.464 176.117 0.016 0.000 1.260 432 I CA -0.011 61.287 61.300 -0.003 0.000 1.365 432 I CB 0.727 38.708 38.000 -0.031 0.000 1.077 432 I HN 0.095 nan 8.210 nan 0.000 0.439 433 V N 0.454 120.391 119.914 0.037 0.000 2.575 433 V HA 0.022 4.142 4.120 -0.000 0.000 0.242 433 V C 0.897 177.043 176.094 0.086 0.000 1.045 433 V CA 0.731 63.057 62.300 0.042 0.000 1.065 433 V CB 0.013 31.849 31.823 0.021 0.000 0.717 433 V HN 0.133 nan 8.190 nan 0.000 0.467 434 L N 1.342 122.636 121.223 0.119 0.000 2.314 434 L HA 0.354 4.694 4.340 -0.000 0.000 0.275 434 L C -0.203 176.891 176.870 0.373 0.000 1.068 434 L CA -0.399 54.562 54.840 0.201 0.000 0.894 434 L CB 0.306 42.440 42.059 0.125 0.000 1.275 434 L HN 0.253 nan 8.230 nan 0.000 0.432 435 H N 4.509 123.725 119.070 0.244 0.000 2.911 435 H HA 0.211 4.767 4.556 -0.000 0.000 0.273 435 H C 0.051 175.466 175.328 0.144 0.000 1.157 435 H CA -0.053 56.104 56.048 0.181 0.000 1.402 435 H CB 0.238 30.079 29.762 0.132 0.000 1.463 435 H HN 0.302 nan 8.280 nan 0.000 0.475 436 K N 0.000 120.461 120.400 0.101 0.000 2.780 436 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 436 K CA 0.000 56.137 56.287 -0.250 0.000 0.838 436 K CB 0.000 32.406 32.500 -0.156 0.000 1.064 436 K HN 0.000 nan 8.250 nan 0.000 0.543