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 1smy_1_P DATA FIRST_RESID 74 DATA SEQUENCE KISTSDPVRQ YLHEIGQVPL LTLEEEVELA RKVEEGMEAI KKLSEITGLD DATA SEQUENCE PDLIREVVRA KILGSARVRH IPGLKETLDP KTVEEIDQKL KSLPKEHKRY DATA SEQUENCE LHIAREGEAA RQHLIEANLR LVVSIAKKYT GRGLSFLDLI QEGNQGLIRA DATA SEQUENCE VEKFEYKRRF KFSTYATWWI RQAINRAIAD QARTIRIPVH MVETINKLSR DATA SEQUENCE TARQLQQELG REPTYEEIAE AMGPGWDAKR VEETLKIAQE PVSLETPIGD DATA SEQUENCE EKDSFYGDFI PDEHLPSPVD AATQSLLSEE LEKALSKLSE REAMVLKLRK DATA SEQUENCE GLIDGXXXXX EEVGAFFGVT RERIRQIENK ALRKLKYHES RTRKLRDFLD 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 74 K HA 0.000 nan 4.320 nan 0.000 0.191 74 K C 0.000 176.594 176.600 -0.010 0.000 0.988 74 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 74 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 75 I N 3.140 123.708 120.570 -0.003 0.000 3.034 75 I HA -0.339 3.831 4.170 -0.000 0.000 0.205 75 I C 1.726 177.843 176.117 0.000 0.000 0.971 75 I CA 0.716 62.018 61.300 0.003 0.000 2.519 75 I CB -0.829 37.176 38.000 0.009 0.000 0.826 75 I HN 0.812 nan 8.210 nan 0.000 0.369 76 S N 4.611 120.310 115.700 -0.002 0.000 2.262 76 S HA -0.396 4.074 4.470 -0.000 0.000 0.493 76 S C 1.961 176.556 174.600 -0.007 0.000 0.960 76 S CA 2.133 60.326 58.200 -0.011 0.000 2.976 76 S CB -1.418 61.780 63.200 -0.002 0.000 2.102 76 S HN 0.893 nan 8.310 nan 0.000 0.481 77 T N 0.457 115.024 114.554 0.021 0.000 2.242 77 T HA -0.418 3.932 4.350 -0.000 0.000 0.183 77 T C 1.728 176.447 174.700 0.031 0.000 1.620 77 T CA 3.024 65.158 62.100 0.056 0.000 0.948 77 T CB -2.228 66.704 68.868 0.108 0.000 0.770 77 T HN 0.642 nan 8.240 nan 0.000 0.460 78 S N 2.242 117.956 115.700 0.023 0.000 2.377 78 S HA -0.228 4.242 4.470 -0.000 0.000 0.224 78 S C 1.830 176.397 174.600 -0.055 0.000 1.042 78 S CA 1.955 60.154 58.200 -0.001 0.000 1.086 78 S CB -1.141 62.056 63.200 -0.006 0.000 0.995 78 S HN 0.879 nan 8.310 nan 0.000 0.428 79 D N 2.264 122.619 120.400 -0.075 0.000 2.127 79 D HA -0.136 4.503 4.640 -0.000 0.000 0.190 79 D C -0.513 175.668 176.300 -0.199 0.000 1.000 79 D CA 2.146 56.071 54.000 -0.125 0.000 0.839 79 D CB -1.013 39.728 40.800 -0.099 0.000 0.955 79 D HN 0.325 nan 8.370 nan 0.000 0.446 80 P HA -0.094 nan 4.420 nan 0.000 0.217 80 P C 1.915 178.969 177.300 -0.410 0.000 1.151 80 P CA 0.865 63.719 63.100 -0.410 0.000 0.828 80 P CB 0.027 31.535 31.700 -0.320 0.000 0.788 81 V N 1.361 121.233 119.914 -0.070 0.000 2.255 81 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 81 V C 3.075 179.177 176.094 0.013 0.000 1.051 81 V CA 2.275 64.644 62.300 0.114 0.000 1.018 81 V CB -1.202 30.688 31.823 0.112 0.000 0.641 81 V HN 0.096 nan 8.190 nan 0.000 0.445 82 R N -0.540 119.881 120.500 -0.131 0.000 2.091 82 R HA -0.220 4.120 4.340 -0.000 0.000 0.238 82 R C 2.402 178.457 176.300 -0.409 0.000 1.136 82 R CA 2.002 57.920 56.100 -0.304 0.000 0.959 82 R CB -0.283 29.772 30.300 -0.409 0.000 0.856 82 R HN 0.623 nan 8.270 nan 0.000 0.437 83 Q N -0.521 119.056 119.800 -0.372 0.000 1.967 83 Q HA -0.253 4.087 4.340 -0.000 0.000 0.210 83 Q C 2.057 177.956 176.000 -0.169 0.000 1.005 83 Q CA 2.702 58.307 55.803 -0.329 0.000 0.862 83 Q CB -0.458 27.999 28.738 -0.467 0.000 0.939 83 Q HN 0.605 nan 8.270 nan 0.000 0.417 84 Y N -0.284 119.997 120.300 -0.032 0.000 2.337 84 Y HA -0.019 4.531 4.550 -0.000 0.000 0.293 84 Y C 2.102 178.018 175.900 0.027 0.000 1.123 84 Y CA 0.065 58.164 58.100 -0.001 0.000 1.201 84 Y CB -0.417 38.034 38.460 -0.015 0.000 1.011 84 Y HN 0.023 nan 8.280 nan 0.000 0.545 85 L N 0.009 121.394 121.223 0.269 0.000 2.261 85 L HA -0.232 4.108 4.340 -0.000 0.000 0.216 85 L C 2.332 179.324 176.870 0.203 0.000 1.114 85 L CA 1.505 56.457 54.840 0.186 0.000 0.777 85 L CB -0.659 41.484 42.059 0.141 0.000 0.910 85 L HN 0.504 nan 8.230 nan 0.000 0.440 86 H N -0.617 118.488 119.070 0.058 0.000 2.307 86 H HA -0.189 4.367 4.556 -0.000 0.000 0.303 86 H C 2.155 177.498 175.328 0.025 0.000 1.073 86 H CA 1.303 57.367 56.048 0.026 0.000 1.338 86 H CB 0.387 30.149 29.762 -0.000 0.000 1.389 86 H HN 0.298 nan 8.280 nan 0.000 0.503 87 E N 0.650 120.950 120.200 0.167 0.000 2.204 87 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 87 E C 1.978 178.617 176.600 0.066 0.000 0.989 87 E CA 0.534 56.983 56.400 0.081 0.000 0.824 87 E CB 0.146 29.883 29.700 0.062 0.000 0.756 87 E HN 0.431 nan 8.360 nan 0.000 0.477 88 I N -0.018 120.609 120.570 0.096 0.000 2.286 88 I HA -0.089 4.081 4.170 -0.000 0.000 0.245 88 I C 2.415 178.568 176.117 0.061 0.000 1.104 88 I CA 1.023 62.366 61.300 0.072 0.000 1.397 88 I CB -0.271 37.779 38.000 0.082 0.000 1.072 88 I HN 0.177 nan 8.210 nan 0.000 0.417 89 G N -0.332 108.513 108.800 0.076 0.000 2.470 89 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.220 89 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.220 89 G C 1.603 176.520 174.900 0.027 0.000 1.121 89 G CA 0.434 45.569 45.100 0.057 0.000 0.766 89 G HN 0.402 nan 8.290 nan 0.000 0.553 90 Q N -1.086 118.726 119.800 0.020 0.000 2.373 90 Q HA 0.173 4.513 4.340 -0.000 0.000 0.210 90 Q C 0.020 176.026 176.000 0.009 0.000 0.913 90 Q CA 0.352 56.155 55.803 0.001 0.000 0.911 90 Q CB 1.072 29.800 28.738 -0.016 0.000 1.040 90 Q HN 0.350 nan 8.270 nan 0.000 0.521 91 V N 1.305 121.229 119.914 0.017 0.000 2.554 91 V HA 0.315 4.435 4.120 -0.000 0.000 0.258 91 V C -2.682 173.426 176.094 0.023 0.000 0.919 91 V CA -1.564 60.747 62.300 0.018 0.000 0.910 91 V CB 0.393 32.221 31.823 0.007 0.000 1.100 91 V HN 0.002 nan 8.190 nan 0.000 0.491 92 P HA 0.440 nan 4.420 nan 0.000 0.276 92 P C -0.376 176.941 177.300 0.028 0.000 1.252 92 P CA -0.424 62.695 63.100 0.031 0.000 0.802 92 P CB 1.151 32.872 31.700 0.035 0.000 1.035 93 L N 1.536 122.776 121.223 0.029 0.000 2.292 93 L HA 0.243 4.583 4.340 -0.000 0.000 0.284 93 L C 0.469 177.356 176.870 0.028 0.000 1.065 93 L CA -1.032 53.822 54.840 0.022 0.000 0.806 93 L CB 0.596 42.662 42.059 0.011 0.000 1.175 93 L HN 0.277 nan 8.230 nan 0.000 0.431 94 L N 3.932 125.168 121.223 0.023 0.000 2.584 94 L HA -0.046 4.294 4.340 -0.000 0.000 0.272 94 L C 1.399 178.289 176.870 0.034 0.000 1.195 94 L CA 0.792 55.648 54.840 0.026 0.000 0.920 94 L CB 0.795 42.866 42.059 0.020 0.000 1.173 94 L HN 0.807 nan 8.230 nan 0.000 0.489 95 T N 5.485 120.065 114.554 0.043 0.000 2.731 95 T HA -0.301 4.048 4.350 -0.000 0.000 0.259 95 T C 1.543 176.280 174.700 0.063 0.000 1.054 95 T CA 2.610 64.744 62.100 0.056 0.000 1.158 95 T CB -0.101 68.799 68.868 0.055 0.000 0.847 95 T HN 0.646 nan 8.240 nan 0.000 0.470 96 L N -1.153 120.102 121.223 0.053 0.000 3.087 96 L HA 0.203 4.543 4.340 -0.000 0.000 0.169 96 L C 2.476 179.371 176.870 0.042 0.000 1.276 96 L CA -0.170 54.706 54.840 0.059 0.000 0.865 96 L CB -0.261 41.834 42.059 0.059 0.000 1.368 96 L HN -0.175 nan 8.230 nan 0.000 0.548 97 E N 0.851 121.070 120.200 0.031 0.000 2.110 97 E HA -0.332 4.018 4.350 -0.000 0.000 0.225 97 E C 1.903 178.503 176.600 0.001 0.000 1.063 97 E CA 2.114 58.525 56.400 0.017 0.000 0.906 97 E CB -0.480 29.227 29.700 0.013 0.000 0.795 97 E HN 0.320 nan 8.360 nan 0.000 0.479 98 E N 0.669 120.868 120.200 -0.001 0.000 2.085 98 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 98 E C 2.117 178.694 176.600 -0.038 0.000 0.994 98 E CA 1.233 57.623 56.400 -0.016 0.000 0.801 98 E CB -0.108 29.591 29.700 -0.003 0.000 0.743 98 E HN 0.343 nan 8.360 nan 0.000 0.453 99 E N -0.213 119.970 120.200 -0.028 0.000 2.028 99 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 99 E C 2.182 178.743 176.600 -0.066 0.000 0.988 99 E CA 1.339 57.699 56.400 -0.067 0.000 0.799 99 E CB -0.073 29.613 29.700 -0.023 0.000 0.755 99 E HN 0.118 nan 8.360 nan 0.000 0.447 100 V N 1.677 121.594 119.914 0.005 0.000 2.332 100 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 100 V C 2.110 178.151 176.094 -0.088 0.000 1.055 100 V CA 1.798 64.119 62.300 0.034 0.000 1.038 100 V CB -0.582 31.295 31.823 0.089 0.000 0.651 100 V HN 0.235 nan 8.190 nan 0.000 0.450 101 E N 0.239 120.390 120.200 -0.082 0.000 2.019 101 E HA -0.255 4.095 4.350 -0.000 0.000 0.208 101 E C 2.198 178.697 176.600 -0.168 0.000 1.030 101 E CA 2.044 58.376 56.400 -0.114 0.000 0.856 101 E CB -0.361 29.291 29.700 -0.080 0.000 0.781 101 E HN 0.488 nan 8.360 nan 0.000 0.471 102 L N 0.585 121.718 121.223 -0.149 0.000 2.021 102 L HA -0.298 4.042 4.340 -0.000 0.000 0.215 102 L C 2.641 179.389 176.870 -0.203 0.000 1.074 102 L CA 1.274 56.015 54.840 -0.165 0.000 0.760 102 L CB -0.815 41.151 42.059 -0.155 0.000 0.889 102 L HN 0.216 nan 8.230 nan 0.000 0.433 103 A N 0.259 122.948 122.820 -0.218 0.000 1.869 103 A HA -0.308 4.012 4.320 -0.000 0.000 0.218 103 A C 2.492 179.851 177.584 -0.376 0.000 1.203 103 A CA 2.309 54.236 52.037 -0.183 0.000 0.638 103 A CB -0.809 18.209 19.000 0.030 0.000 0.831 103 A HN 0.383 nan 8.150 nan 0.000 0.450 104 R N 0.309 120.377 120.500 -0.721 0.000 2.139 104 R HA -0.159 4.181 4.340 -0.000 0.000 0.243 104 R C 1.769 177.832 176.300 -0.394 0.000 1.145 104 R CA 2.082 57.592 56.100 -0.983 0.000 0.976 104 R CB -0.343 29.463 30.300 -0.823 0.000 0.866 104 R HN 0.661 nan 8.270 nan 0.000 0.449 105 K N -0.345 119.897 120.400 -0.263 0.000 2.243 105 K HA 0.014 4.334 4.320 -0.000 0.000 0.201 105 K C 2.050 178.586 176.600 -0.106 0.000 1.051 105 K CA 0.880 57.076 56.287 -0.151 0.000 0.970 105 K CB 0.190 32.609 32.500 -0.135 0.000 0.755 105 K HN -0.015 nan 8.250 nan 0.000 0.465 106 V N 1.671 121.514 119.914 -0.117 0.000 2.270 106 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 106 V C 2.005 178.086 176.094 -0.021 0.000 1.043 106 V CA 1.745 64.007 62.300 -0.064 0.000 1.014 106 V CB -0.399 31.386 31.823 -0.063 0.000 0.645 106 V HN 0.284 nan 8.190 nan 0.000 0.447 107 E N -0.160 120.032 120.200 -0.013 0.000 2.077 107 E HA -0.268 4.082 4.350 -0.000 0.000 0.193 107 E C 2.254 178.885 176.600 0.052 0.000 0.989 107 E CA 1.398 57.828 56.400 0.050 0.000 0.800 107 E CB -0.095 29.685 29.700 0.134 0.000 0.746 107 E HN 0.536 nan 8.360 nan 0.000 0.452 108 E N -0.173 120.045 120.200 0.030 0.000 2.204 108 E HA -0.111 4.239 4.350 -0.000 0.000 0.195 108 E C 1.863 178.504 176.600 0.068 0.000 0.990 108 E CA 1.178 57.612 56.400 0.056 0.000 0.821 108 E CB -0.351 29.364 29.700 0.026 0.000 0.750 108 E HN 0.304 nan 8.360 nan 0.000 0.477 109 G N 0.411 109.233 108.800 0.037 0.000 2.418 109 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 109 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 109 G C 1.579 176.511 174.900 0.054 0.000 1.158 109 G CA 0.870 45.996 45.100 0.044 0.000 0.771 109 G HN 0.279 nan 8.290 nan 0.000 0.545 110 M N 0.242 119.868 119.600 0.045 0.000 2.059 110 M HA -0.055 4.425 4.480 -0.000 0.000 0.259 110 M C 2.567 178.895 176.300 0.046 0.000 1.072 110 M CA 1.858 57.183 55.300 0.041 0.000 1.117 110 M CB -0.254 32.370 32.600 0.041 0.000 1.320 110 M HN 0.291 nan 8.290 nan 0.000 0.408 111 E N 0.199 120.436 120.200 0.061 0.000 2.147 111 E HA -0.238 4.112 4.350 -0.000 0.000 0.199 111 E C 1.850 178.487 176.600 0.062 0.000 1.005 111 E CA 1.417 57.854 56.400 0.062 0.000 0.810 111 E CB -0.251 29.506 29.700 0.095 0.000 0.736 111 E HN 0.639 nan 8.360 nan 0.000 0.460 112 A N 1.322 124.219 122.820 0.127 0.000 1.832 112 A HA -0.172 4.148 4.320 -0.000 0.000 0.214 112 A C 2.204 179.820 177.584 0.054 0.000 1.200 112 A CA 1.157 53.307 52.037 0.188 0.000 0.610 112 A CB -0.743 18.413 19.000 0.260 0.000 0.842 112 A HN 0.136 nan 8.150 nan 0.000 0.444 113 I N -0.314 120.288 120.570 0.054 0.000 2.143 113 I HA -0.371 3.799 4.170 -0.000 0.000 0.245 113 I C 2.590 178.700 176.117 -0.012 0.000 1.068 113 I CA 1.727 63.041 61.300 0.024 0.000 1.326 113 I CB -0.363 37.651 38.000 0.024 0.000 1.028 113 I HN 0.304 nan 8.210 nan 0.000 0.412 114 K N 0.830 121.219 120.400 -0.019 0.000 1.977 114 K HA -0.255 4.065 4.320 -0.000 0.000 0.218 114 K C 2.147 178.695 176.600 -0.087 0.000 1.051 114 K CA 1.666 57.929 56.287 -0.040 0.000 0.953 114 K CB -0.471 32.011 32.500 -0.029 0.000 0.727 114 K HN 0.046 nan 8.250 nan 0.000 0.445 115 K N 1.281 121.593 120.400 -0.146 0.000 2.160 115 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 115 K C 2.108 178.560 176.600 -0.247 0.000 1.047 115 K CA 0.964 57.092 56.287 -0.264 0.000 0.930 115 K CB -0.285 31.903 32.500 -0.519 0.000 0.720 115 K HN 0.100 nan 8.250 nan 0.000 0.450 116 L N -0.554 120.572 121.223 -0.160 0.000 2.005 116 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 116 L C 2.171 178.995 176.870 -0.076 0.000 1.072 116 L CA 1.444 56.230 54.840 -0.090 0.000 0.744 116 L CB -0.466 41.587 42.059 -0.010 0.000 0.895 116 L HN 0.116 nan 8.230 nan 0.000 0.433 117 S N -0.444 115.221 115.700 -0.058 0.000 2.402 117 S HA -0.236 4.234 4.470 -0.000 0.000 0.233 117 S C 1.782 176.345 174.600 -0.061 0.000 1.030 117 S CA 1.412 59.584 58.200 -0.045 0.000 1.003 117 S CB -0.299 62.881 63.200 -0.033 0.000 0.813 117 S HN 0.433 nan 8.310 nan 0.000 0.477 118 E N 0.532 120.679 120.200 -0.089 0.000 2.047 118 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 118 E C 1.873 178.405 176.600 -0.113 0.000 0.987 118 E CA 1.129 57.469 56.400 -0.099 0.000 0.799 118 E CB -0.205 29.419 29.700 -0.126 0.000 0.752 118 E HN 0.527 nan 8.360 nan 0.000 0.449 119 I N 0.427 120.905 120.570 -0.153 0.000 2.876 119 I HA -0.107 4.063 4.170 -0.000 0.000 0.264 119 I C 1.696 177.755 176.117 -0.097 0.000 1.204 119 I CA 0.834 62.029 61.300 -0.175 0.000 1.485 119 I CB 0.166 37.980 38.000 -0.310 0.000 1.103 119 I HN 0.021 nan 8.210 nan 0.000 0.446 120 T N -0.635 113.879 114.554 -0.067 0.000 3.022 120 T HA 0.239 4.589 4.350 -0.000 0.000 0.250 120 T C 1.617 176.301 174.700 -0.027 0.000 1.060 120 T CA 0.466 62.546 62.100 -0.033 0.000 1.013 120 T CB 0.543 69.401 68.868 -0.017 0.000 0.982 120 T HN 0.450 nan 8.240 nan 0.000 0.508 121 G N 1.506 110.285 108.800 -0.036 0.000 2.187 121 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.261 121 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.261 121 G C -0.070 174.819 174.900 -0.018 0.000 1.000 121 G CA 0.085 45.169 45.100 -0.027 0.000 0.718 121 G HN 0.481 nan 8.290 nan 0.000 0.519 122 L N 1.243 122.455 121.223 -0.018 0.000 2.357 122 L HA 0.446 4.786 4.340 -0.000 0.000 0.273 122 L C 0.364 177.228 176.870 -0.011 0.000 1.080 122 L CA -0.623 54.211 54.840 -0.010 0.000 0.803 122 L CB 0.873 42.928 42.059 -0.005 0.000 1.174 122 L HN 0.118 nan 8.230 nan 0.000 0.443 123 D N 5.048 125.444 120.400 -0.006 0.000 2.458 123 D HA 0.025 4.665 4.640 -0.000 0.000 0.243 123 D C -1.687 174.611 176.300 -0.003 0.000 1.146 123 D CA -0.829 53.168 54.000 -0.004 0.000 0.877 123 D CB 1.066 41.866 40.800 -0.001 0.000 1.176 123 D HN 0.364 nan 8.370 nan 0.000 0.461 124 P HA -0.169 nan 4.420 nan 0.000 0.218 124 P C 1.055 178.357 177.300 0.004 0.000 1.148 124 P CA 1.025 64.125 63.100 -0.001 0.000 0.822 124 P CB 0.207 31.907 31.700 -0.000 0.000 0.784 125 D N -0.762 119.641 120.400 0.004 0.000 2.183 125 D HA -0.125 4.515 4.640 -0.000 0.000 0.203 125 D C 1.893 178.195 176.300 0.005 0.000 0.969 125 D CA 0.818 54.821 54.000 0.005 0.000 0.842 125 D CB -0.805 39.998 40.800 0.005 0.000 0.957 125 D HN 0.155 nan 8.370 nan 0.000 0.484 126 L N 0.567 121.792 121.223 0.004 0.000 2.095 126 L HA -0.038 4.302 4.340 -0.000 0.000 0.204 126 L C 2.355 179.229 176.870 0.006 0.000 1.080 126 L CA 0.777 55.619 54.840 0.004 0.000 0.759 126 L CB -0.236 41.825 42.059 0.003 0.000 0.914 126 L HN -0.101 nan 8.230 nan 0.000 0.439 127 I N -0.260 120.314 120.570 0.006 0.000 2.226 127 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 127 I C 2.644 178.768 176.117 0.012 0.000 1.100 127 I CA 1.385 62.691 61.300 0.010 0.000 1.374 127 I CB -1.142 36.863 38.000 0.010 0.000 1.057 127 I HN 0.391 nan 8.210 nan 0.000 0.413 128 R N 0.786 121.292 120.500 0.010 0.000 2.092 128 R HA -0.153 4.187 4.340 -0.000 0.000 0.231 128 R C 2.064 178.369 176.300 0.008 0.000 1.119 128 R CA 1.192 57.298 56.100 0.010 0.000 0.970 128 R CB 0.149 30.454 30.300 0.009 0.000 0.864 128 R HN 0.290 nan 8.270 nan 0.000 0.440 129 E N -0.050 120.154 120.200 0.007 0.000 2.112 129 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 129 E C 2.086 178.690 176.600 0.007 0.000 0.979 129 E CA 0.891 57.294 56.400 0.006 0.000 0.814 129 E CB -0.078 29.626 29.700 0.006 0.000 0.762 129 E HN 0.190 nan 8.360 nan 0.000 0.460 130 V N 1.224 121.143 119.914 0.007 0.000 2.307 130 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 130 V C 2.575 178.672 176.094 0.004 0.000 1.045 130 V CA 1.257 63.560 62.300 0.006 0.000 1.024 130 V CB -0.575 31.253 31.823 0.008 0.000 0.651 130 V HN 0.047 nan 8.190 nan 0.000 0.449 131 V N -0.222 119.695 119.914 0.006 0.000 2.407 131 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 131 V C 2.600 178.694 176.094 -0.001 0.000 1.055 131 V CA 2.052 64.353 62.300 0.002 0.000 1.049 131 V CB -0.809 31.019 31.823 0.008 0.000 0.662 131 V HN 0.454 nan 8.190 nan 0.000 0.455 132 R N -0.159 120.342 120.500 0.003 0.000 2.083 132 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 132 R C 2.453 178.755 176.300 0.002 0.000 1.137 132 R CA 1.620 57.722 56.100 0.003 0.000 0.951 132 R CB -0.681 29.622 30.300 0.004 0.000 0.851 132 R HN 0.548 nan 8.270 nan 0.000 0.434 133 A N 1.672 124.494 122.820 0.003 0.000 1.848 133 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 133 A C 1.886 179.469 177.584 -0.001 0.000 1.220 133 A CA 1.645 53.684 52.037 0.004 0.000 0.645 133 A CB -0.544 18.459 19.000 0.005 0.000 0.842 133 A HN 0.137 nan 8.150 nan 0.000 0.451 134 K N -0.800 119.597 120.400 -0.005 0.000 2.293 134 K HA -0.161 4.158 4.320 -0.000 0.000 0.204 134 K C 1.707 178.299 176.600 -0.013 0.000 1.045 134 K CA 1.321 57.600 56.287 -0.012 0.000 0.933 134 K CB -0.353 32.135 32.500 -0.021 0.000 0.736 134 K HN 0.562 nan 8.250 nan 0.000 0.463 135 I N -0.101 120.464 120.570 -0.009 0.000 2.947 135 I HA -0.126 4.044 4.170 -0.000 0.000 0.263 135 I C 2.103 178.222 176.117 0.003 0.000 1.130 135 I CA 0.607 61.903 61.300 -0.006 0.000 1.448 135 I CB -1.082 36.914 38.000 -0.005 0.000 1.222 135 I HN -0.006 nan 8.210 nan 0.000 0.453 136 L N -0.155 121.071 121.223 0.005 0.000 2.127 136 L HA 0.533 4.873 4.340 -0.000 0.000 0.203 136 L C 0.985 177.858 176.870 0.005 0.000 1.080 136 L CA 0.865 55.709 54.840 0.007 0.000 0.768 136 L CB -1.270 40.793 42.059 0.007 0.000 0.924 136 L HN 0.138 nan 8.230 nan 0.000 0.444 137 G N -1.519 107.284 108.800 0.004 0.000 2.559 137 G HA2 0.569 4.529 3.960 -0.000 0.000 0.291 137 G HA3 0.569 4.529 3.960 -0.000 0.000 0.291 137 G C -1.289 173.614 174.900 0.005 0.000 1.424 137 G CA -0.040 45.062 45.100 0.004 0.000 0.786 137 G HN 0.108 nan 8.290 nan 0.000 0.485 138 S N -0.735 114.967 115.700 0.003 0.000 2.623 138 S HA 0.541 5.011 4.470 -0.000 0.000 0.278 138 S C 2.102 176.708 174.600 0.011 0.000 1.148 138 S CA 0.245 58.446 58.200 0.003 0.000 1.028 138 S CB 1.008 64.206 63.200 -0.004 0.000 1.145 138 S HN 1.489 nan 8.310 nan 0.000 0.523 139 A N 0.971 123.797 122.820 0.009 0.000 2.093 139 A HA -0.222 4.098 4.320 -0.000 0.000 0.222 139 A C 2.077 179.684 177.584 0.038 0.000 1.162 139 A CA 1.937 53.987 52.037 0.023 0.000 0.655 139 A CB -0.869 18.135 19.000 0.006 0.000 0.805 139 A HN 0.789 nan 8.150 nan 0.000 0.461 140 R N -1.173 119.336 120.500 0.014 0.000 2.081 140 R HA -0.026 4.314 4.340 -0.000 0.000 0.235 140 R C 1.723 178.060 176.300 0.061 0.000 1.131 140 R CA 1.488 57.599 56.100 0.019 0.000 0.960 140 R CB -0.987 29.312 30.300 -0.002 0.000 0.856 140 R HN 0.247 nan 8.270 nan 0.000 0.436 141 V N 1.352 121.292 119.914 0.043 0.000 3.129 141 V HA -0.011 4.109 4.120 -0.000 0.000 0.259 141 V C 1.990 178.111 176.094 0.045 0.000 1.116 141 V CA 1.008 63.332 62.300 0.040 0.000 1.127 141 V CB -0.273 31.563 31.823 0.022 0.000 0.742 141 V HN 0.334 nan 8.190 nan 0.000 0.474 142 R N -1.065 119.470 120.500 0.057 0.000 2.075 142 R HA -0.011 4.329 4.340 -0.000 0.000 0.220 142 R C 2.303 178.641 176.300 0.063 0.000 1.118 142 R CA 1.104 57.234 56.100 0.049 0.000 0.986 142 R CB -0.781 29.546 30.300 0.046 0.000 0.884 142 R HN 0.592 nan 8.270 nan 0.000 0.439 143 H N 2.064 121.134 119.070 -0.001 0.000 2.253 143 H HA -0.085 4.471 4.556 -0.000 0.000 0.296 143 H C 1.992 177.319 175.328 -0.001 0.000 1.067 143 H CA 2.032 58.079 56.048 -0.001 0.000 1.245 143 H CB -0.192 29.569 29.762 -0.001 0.000 1.364 143 H HN 0.065 nan 8.280 nan 0.000 0.494 144 I N 0.864 121.558 120.570 0.206 0.000 2.179 144 I HA -0.176 3.994 4.170 -0.000 0.000 0.242 144 I C -0.365 175.743 176.117 -0.014 0.000 1.088 144 I CA 0.692 62.045 61.300 0.089 0.000 1.357 144 I CB -1.276 36.825 38.000 0.169 0.000 1.051 144 I HN 0.344 nan 8.210 nan 0.000 0.409 145 P HA -0.086 nan 4.420 nan 0.000 0.201 145 P C 0.532 177.814 177.300 -0.029 0.000 0.995 145 P CA 0.849 63.945 63.100 -0.007 0.000 0.866 145 P CB -0.347 31.356 31.700 0.005 0.000 0.652 146 G N 0.281 109.065 108.800 -0.025 0.000 2.360 146 G HA2 0.342 4.302 3.960 -0.000 0.000 0.279 146 G HA3 0.342 4.302 3.960 -0.000 0.000 0.279 146 G C -0.308 174.555 174.900 -0.061 0.000 1.189 146 G CA -0.292 44.788 45.100 -0.034 0.000 0.941 146 G HN 0.042 nan 8.290 nan 0.000 0.445 147 L N 1.316 122.490 121.223 -0.081 0.000 2.557 147 L HA -0.085 4.255 4.340 -0.000 0.000 0.308 147 L C 1.840 178.649 176.870 -0.101 0.000 1.283 147 L CA 0.756 55.522 54.840 -0.124 0.000 0.847 147 L CB 0.232 42.234 42.059 -0.094 0.000 1.088 147 L HN 0.736 nan 8.230 nan 0.000 0.537 148 K N 1.590 121.913 120.400 -0.129 0.000 3.296 148 K HA -0.089 4.231 4.320 -0.000 0.000 0.275 148 K C 0.593 177.179 176.600 -0.024 0.000 0.901 148 K CA 0.183 56.436 56.287 -0.058 0.000 1.049 148 K CB -0.262 32.220 32.500 -0.031 0.000 1.134 148 K HN 0.469 nan 8.250 nan 0.000 0.318 149 E N 1.137 121.323 120.200 -0.023 0.000 2.153 149 E HA -0.060 4.290 4.350 -0.000 0.000 0.194 149 E C -0.091 176.507 176.600 -0.002 0.000 0.988 149 E CA 0.943 57.335 56.400 -0.012 0.000 0.811 149 E CB 0.213 29.905 29.700 -0.012 0.000 0.746 149 E HN 0.391 nan 8.360 nan 0.000 0.466 150 T N 1.289 115.844 114.554 0.001 0.000 2.767 150 T HA 0.348 4.698 4.350 -0.000 0.000 0.284 150 T C 0.237 174.947 174.700 0.017 0.000 0.973 150 T CA -0.481 61.624 62.100 0.009 0.000 0.996 150 T CB 1.103 69.976 68.868 0.009 0.000 0.927 150 T HN -0.011 nan 8.240 nan 0.000 0.456 151 L N 4.360 125.594 121.223 0.018 0.000 2.698 151 L HA -0.016 4.324 4.340 -0.000 0.000 0.272 151 L C 1.490 178.377 176.870 0.028 0.000 1.154 151 L CA -0.357 54.497 54.840 0.024 0.000 0.964 151 L CB 0.081 42.150 42.059 0.018 0.000 1.272 151 L HN 0.713 nan 8.230 nan 0.000 0.483 152 D N 3.829 124.256 120.400 0.044 0.000 2.242 152 D HA -0.215 4.425 4.640 -0.000 0.000 0.190 152 D C -0.816 175.500 176.300 0.026 0.000 1.012 152 D CA 2.015 56.043 54.000 0.047 0.000 0.875 152 D CB -0.810 40.028 40.800 0.063 0.000 0.922 152 D HN 0.495 nan 8.370 nan 0.000 0.448 153 P HA 0.058 nan 4.420 nan 0.000 0.187 153 P C 1.430 178.736 177.300 0.010 0.000 1.067 153 P CA 0.552 63.658 63.100 0.011 0.000 0.882 153 P CB 0.228 31.932 31.700 0.006 0.000 0.734 154 K N 0.086 120.491 120.400 0.009 0.000 2.097 154 K HA -0.161 4.159 4.320 -0.000 0.000 0.214 154 K C 2.080 178.686 176.600 0.009 0.000 1.052 154 K CA 2.674 58.966 56.287 0.008 0.000 0.932 154 K CB -1.507 30.998 32.500 0.008 0.000 0.716 154 K HN 0.112 nan 8.250 nan 0.000 0.455 155 T N -0.131 114.429 114.554 0.011 0.000 2.545 155 T HA -0.179 4.171 4.350 -0.000 0.000 0.261 155 T C 1.709 176.415 174.700 0.010 0.000 1.097 155 T CA 1.867 63.973 62.100 0.010 0.000 1.189 155 T CB -0.803 68.072 68.868 0.011 0.000 0.863 155 T HN 0.146 nan 8.240 nan 0.000 0.405 156 V N 1.667 121.587 119.914 0.010 0.000 2.439 156 V HA -0.259 3.861 4.120 -0.000 0.000 0.253 156 V C 2.309 178.407 176.094 0.007 0.000 1.074 156 V CA 2.130 64.436 62.300 0.009 0.000 1.076 156 V CB -0.572 31.257 31.823 0.009 0.000 0.664 156 V HN 0.541 nan 8.190 nan 0.000 0.461 157 E N -0.401 119.802 120.200 0.007 0.000 2.015 157 E HA -0.279 4.071 4.350 -0.000 0.000 0.191 157 E C 2.215 178.819 176.600 0.007 0.000 0.991 157 E CA 1.463 57.866 56.400 0.005 0.000 0.802 157 E CB -0.297 29.406 29.700 0.005 0.000 0.759 157 E HN 0.778 nan 8.360 nan 0.000 0.447 158 E N 0.872 121.076 120.200 0.008 0.000 2.147 158 E HA -0.239 4.111 4.350 -0.000 0.000 0.199 158 E C 2.110 178.717 176.600 0.012 0.000 1.005 158 E CA 1.185 57.590 56.400 0.010 0.000 0.810 158 E CB -0.119 29.587 29.700 0.009 0.000 0.736 158 E HN 0.238 nan 8.360 nan 0.000 0.460 159 I N 0.861 121.438 120.570 0.011 0.000 2.179 159 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 159 I C 2.380 178.507 176.117 0.016 0.000 1.088 159 I CA 1.284 62.592 61.300 0.013 0.000 1.357 159 I CB -0.389 37.618 38.000 0.011 0.000 1.051 159 I HN 0.100 nan 8.210 nan 0.000 0.409 160 D N 0.630 121.037 120.400 0.012 0.000 2.218 160 D HA -0.174 4.466 4.640 -0.000 0.000 0.204 160 D C 2.225 178.535 176.300 0.017 0.000 0.976 160 D CA 1.197 55.203 54.000 0.011 0.000 0.853 160 D CB 0.050 40.851 40.800 0.001 0.000 0.939 160 D HN 0.394 nan 8.370 nan 0.000 0.481 161 Q N 0.133 119.943 119.800 0.017 0.000 1.993 161 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 161 Q C 2.196 178.214 176.000 0.030 0.000 0.984 161 Q CA 1.111 56.926 55.803 0.020 0.000 0.837 161 Q CB -0.196 28.552 28.738 0.017 0.000 0.902 161 Q HN 0.294 nan 8.270 nan 0.000 0.423 162 K N 0.687 121.105 120.400 0.030 0.000 2.218 162 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 162 K C 2.113 178.746 176.600 0.054 0.000 1.046 162 K CA 0.854 57.163 56.287 0.038 0.000 0.933 162 K CB -0.201 32.317 32.500 0.031 0.000 0.728 162 K HN 0.209 nan 8.250 nan 0.000 0.454 163 L N 0.882 122.137 121.223 0.054 0.000 2.093 163 L HA -0.208 4.131 4.340 -0.000 0.000 0.208 163 L C 2.152 179.078 176.870 0.094 0.000 1.085 163 L CA 1.447 56.332 54.840 0.076 0.000 0.755 163 L CB -0.246 41.849 42.059 0.060 0.000 0.904 163 L HN 0.141 nan 8.230 nan 0.000 0.435 164 K N -0.485 119.957 120.400 0.071 0.000 2.062 164 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 164 K C 2.157 178.797 176.600 0.066 0.000 1.051 164 K CA 1.406 57.737 56.287 0.074 0.000 0.941 164 K CB -0.147 32.382 32.500 0.048 0.000 0.719 164 K HN 0.115 nan 8.250 nan 0.000 0.440 165 S N 1.339 117.073 115.700 0.057 0.000 2.419 165 S HA -0.066 4.404 4.470 -0.000 0.000 0.235 165 S C 0.723 175.362 174.600 0.065 0.000 1.019 165 S CA 0.550 58.781 58.200 0.051 0.000 0.982 165 S CB -0.293 62.935 63.200 0.046 0.000 0.789 165 S HN 0.200 nan 8.310 nan 0.000 0.490 166 L N 3.085 124.364 121.223 0.094 0.000 2.615 166 L HA 0.086 4.426 4.340 -0.000 0.000 0.271 166 L C -2.115 174.777 176.870 0.037 0.000 1.183 166 L CA -1.424 53.495 54.840 0.131 0.000 0.933 166 L CB -0.050 42.129 42.059 0.200 0.000 1.199 166 L HN 0.014 nan 8.230 nan 0.000 0.487 167 P HA -0.051 nan 4.420 nan 0.000 0.276 167 P C 0.548 177.757 177.300 -0.153 0.000 1.264 167 P CA -0.143 62.897 63.100 -0.101 0.000 0.815 167 P CB 0.472 32.096 31.700 -0.126 0.000 1.121 168 K N 0.009 120.328 120.400 -0.135 0.000 2.207 168 K HA -0.268 4.052 4.320 -0.000 0.000 0.208 168 K C 1.549 178.047 176.600 -0.169 0.000 1.046 168 K CA 1.983 58.187 56.287 -0.139 0.000 0.929 168 K CB -0.288 32.146 32.500 -0.109 0.000 0.720 168 K HN 0.462 nan 8.250 nan 0.000 0.463 169 E N -0.348 119.710 120.200 -0.238 0.000 2.014 169 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 169 E C 1.938 178.555 176.600 0.029 0.000 0.980 169 E CA 1.216 57.508 56.400 -0.180 0.000 0.807 169 E CB -0.363 29.169 29.700 -0.281 0.000 0.770 169 E HN 0.408 nan 8.360 nan 0.000 0.451 170 H N 0.583 119.784 119.070 0.218 0.000 2.502 170 H HA 0.155 4.711 4.556 -0.000 0.000 0.283 170 H C 1.706 177.211 175.328 0.295 0.000 1.015 170 H CA 0.881 57.155 56.048 0.376 0.000 1.298 170 H CB -0.115 29.741 29.762 0.157 0.000 1.411 170 H HN 0.093 nan 8.280 nan 0.000 0.556 171 K N 1.728 122.220 120.400 0.153 0.000 2.063 171 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 171 K C 2.380 178.997 176.600 0.029 0.000 1.048 171 K CA 1.196 57.544 56.287 0.101 0.000 0.928 171 K CB 0.087 32.577 32.500 -0.017 0.000 0.713 171 K HN 0.145 nan 8.250 nan 0.000 0.442 172 R N -0.206 120.203 120.500 -0.152 0.000 2.140 172 R HA -0.240 4.100 4.340 -0.000 0.000 0.250 172 R C 2.038 178.205 176.300 -0.221 0.000 1.150 172 R CA 2.213 58.120 56.100 -0.323 0.000 0.966 172 R CB -0.532 29.506 30.300 -0.436 0.000 0.869 172 R HN 0.313 nan 8.270 nan 0.000 0.445 173 Y N 0.719 121.051 120.300 0.053 0.000 2.181 173 Y HA -0.234 4.316 4.550 -0.000 0.000 0.288 173 Y C 2.401 178.363 175.900 0.104 0.000 1.146 173 Y CA 1.456 59.600 58.100 0.073 0.000 1.164 173 Y CB -0.373 38.131 38.460 0.073 0.000 0.982 173 Y HN 0.123 nan 8.280 nan 0.000 0.515 174 L N -0.255 121.147 121.223 0.299 0.000 1.971 174 L HA -0.345 3.995 4.340 -0.000 0.000 0.215 174 L C 2.198 179.182 176.870 0.190 0.000 1.072 174 L CA 2.138 57.119 54.840 0.236 0.000 0.758 174 L CB -0.514 41.701 42.059 0.259 0.000 0.889 174 L HN 0.344 nan 8.230 nan 0.000 0.433 175 H N -0.436 118.641 119.070 0.012 0.000 2.457 175 H HA -0.124 4.432 4.556 -0.000 0.000 0.297 175 H C 2.116 177.428 175.328 -0.026 0.000 1.092 175 H CA 1.640 57.678 56.048 -0.017 0.000 1.309 175 H CB -0.274 29.465 29.762 -0.038 0.000 1.382 175 H HN 0.399 nan 8.280 nan 0.000 0.535 176 I N -0.211 120.424 120.570 0.109 0.000 2.277 176 I HA -0.178 3.992 4.170 -0.000 0.000 0.243 176 I C 2.598 178.743 176.117 0.047 0.000 1.094 176 I CA 0.800 62.126 61.300 0.043 0.000 1.393 176 I CB -0.366 37.645 38.000 0.018 0.000 1.078 176 I HN 0.285 nan 8.210 nan 0.000 0.417 177 A N 1.330 124.197 122.820 0.078 0.000 1.859 177 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 177 A C 2.421 180.017 177.584 0.021 0.000 1.198 177 A CA 1.721 53.792 52.037 0.057 0.000 0.629 177 A CB -0.705 18.337 19.000 0.070 0.000 0.830 177 A HN 0.290 nan 8.150 nan 0.000 0.446 178 R N -0.559 119.947 120.500 0.011 0.000 2.103 178 R HA -0.187 4.153 4.340 -0.000 0.000 0.234 178 R C 2.191 178.476 176.300 -0.024 0.000 1.132 178 R CA 1.803 57.894 56.100 -0.016 0.000 0.925 178 R CB -0.687 29.586 30.300 -0.045 0.000 0.842 178 R HN 0.705 nan 8.270 nan 0.000 0.430 179 E N -0.276 119.907 120.200 -0.028 0.000 2.097 179 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 179 E C 2.089 178.654 176.600 -0.058 0.000 1.000 179 E CA 1.232 57.602 56.400 -0.050 0.000 0.804 179 E CB -0.294 29.380 29.700 -0.045 0.000 0.740 179 E HN 0.536 nan 8.360 nan 0.000 0.454 180 G N 1.370 110.146 108.800 -0.040 0.000 2.421 180 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.216 180 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.216 180 G C 1.489 176.364 174.900 -0.042 0.000 1.171 180 G CA 0.639 45.711 45.100 -0.046 0.000 0.775 180 G HN 0.126 nan 8.290 nan 0.000 0.543 181 E N 1.197 121.383 120.200 -0.023 0.000 2.070 181 E HA -0.163 4.187 4.350 -0.000 0.000 0.197 181 E C 2.849 179.443 176.600 -0.010 0.000 1.004 181 E CA 1.408 57.799 56.400 -0.014 0.000 0.805 181 E CB -0.583 29.113 29.700 -0.006 0.000 0.744 181 E HN 0.288 nan 8.360 nan 0.000 0.451 182 A N 1.108 123.918 122.820 -0.017 0.000 1.877 182 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 182 A C 2.490 180.075 177.584 0.002 0.000 1.186 182 A CA 2.475 54.514 52.037 0.004 0.000 0.620 182 A CB -0.866 18.107 19.000 -0.045 0.000 0.822 182 A HN 0.355 nan 8.150 nan 0.000 0.443 183 A N -0.052 122.722 122.820 -0.077 0.000 1.917 183 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 183 A C 2.242 179.800 177.584 -0.043 0.000 1.182 183 A CA 2.049 54.029 52.037 -0.095 0.000 0.633 183 A CB -0.608 18.320 19.000 -0.120 0.000 0.819 183 A HN 0.622 nan 8.150 nan 0.000 0.448 184 R N -0.713 119.757 120.500 -0.050 0.000 2.097 184 R HA -0.232 4.108 4.340 -0.000 0.000 0.236 184 R C 2.359 178.640 176.300 -0.032 0.000 1.135 184 R CA 2.037 58.099 56.100 -0.063 0.000 0.934 184 R CB -0.468 29.805 30.300 -0.045 0.000 0.846 184 R HN 0.597 nan 8.270 nan 0.000 0.431 185 Q N -0.067 119.744 119.800 0.019 0.000 2.012 185 Q HA -0.256 4.084 4.340 -0.000 0.000 0.211 185 Q C 2.170 178.191 176.000 0.035 0.000 1.009 185 Q CA 2.280 58.106 55.803 0.037 0.000 0.866 185 Q CB -0.863 27.927 28.738 0.086 0.000 0.945 185 Q HN 0.617 nan 8.270 nan 0.000 0.414 186 H N 0.458 119.493 119.070 -0.058 0.000 2.353 186 H HA -0.096 4.460 4.556 -0.000 0.000 0.298 186 H C 2.046 177.326 175.328 -0.079 0.000 1.103 186 H CA 1.405 57.419 56.048 -0.056 0.000 1.293 186 H CB -0.412 29.315 29.762 -0.057 0.000 1.372 186 H HN 0.141 nan 8.280 nan 0.000 0.501 187 L N -0.204 121.016 121.223 -0.006 0.000 2.017 187 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 187 L C 1.926 178.722 176.870 -0.123 0.000 1.073 187 L CA 1.263 56.023 54.840 -0.133 0.000 0.745 187 L CB -0.233 41.663 42.059 -0.271 0.000 0.894 187 L HN 0.254 nan 8.230 nan 0.000 0.432 188 I N -0.343 120.174 120.570 -0.088 0.000 2.127 188 I HA -0.333 3.837 4.170 -0.000 0.000 0.241 188 I C 2.410 178.516 176.117 -0.018 0.000 1.075 188 I CA 1.633 62.909 61.300 -0.041 0.000 1.334 188 I CB -0.563 37.422 38.000 -0.025 0.000 1.040 188 I HN 0.300 nan 8.210 nan 0.000 0.405 189 E N 1.318 121.498 120.200 -0.033 0.000 2.049 189 E HA -0.262 4.088 4.350 -0.000 0.000 0.198 189 E C 2.334 178.929 176.600 -0.007 0.000 1.007 189 E CA 1.513 57.897 56.400 -0.026 0.000 0.809 189 E CB -0.376 29.271 29.700 -0.088 0.000 0.749 189 E HN 0.557 nan 8.360 nan 0.000 0.450 190 A N 1.475 124.285 122.820 -0.017 0.000 2.076 190 A HA -0.134 4.186 4.320 -0.000 0.000 0.220 190 A C 1.372 178.969 177.584 0.023 0.000 1.160 190 A CA 1.006 53.046 52.037 0.005 0.000 0.653 190 A CB -0.139 18.861 19.000 0.001 0.000 0.801 190 A HN 0.126 nan 8.150 nan 0.000 0.455 191 N N -0.184 118.534 118.700 0.030 0.000 2.458 191 N HA 0.303 5.043 4.740 -0.000 0.000 0.274 191 N C 0.510 176.029 175.510 0.015 0.000 1.242 191 N CA -0.002 53.086 53.050 0.063 0.000 0.904 191 N CB 0.687 39.277 38.487 0.172 0.000 1.206 191 N HN 0.425 nan 8.380 nan 0.000 0.510 192 L N -0.435 120.760 121.223 -0.046 0.000 2.307 192 L HA 0.136 4.476 4.340 -0.000 0.000 0.211 192 L C 2.475 179.184 176.870 -0.269 0.000 1.099 192 L CA 0.406 55.138 54.840 -0.179 0.000 0.816 192 L CB -0.001 41.929 42.059 -0.215 0.000 0.952 192 L HN 0.096 nan 8.230 nan 0.000 0.455 193 R N 0.309 120.721 120.500 -0.147 0.000 2.115 193 R HA -0.149 4.191 4.340 -0.000 0.000 0.230 193 R C 2.291 178.555 176.300 -0.061 0.000 1.111 193 R CA 0.872 56.909 56.100 -0.105 0.000 0.976 193 R CB -0.041 30.252 30.300 -0.012 0.000 0.870 193 R HN 0.203 nan 8.270 nan 0.000 0.445 194 L N 0.861 122.065 121.223 -0.031 0.000 2.012 194 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 194 L C 2.076 178.935 176.870 -0.019 0.000 1.073 194 L CA 1.714 56.554 54.840 -0.000 0.000 0.748 194 L CB -0.873 41.203 42.059 0.028 0.000 0.891 194 L HN 0.079 nan 8.230 nan 0.000 0.431 195 V N -0.674 119.201 119.914 -0.064 0.000 2.233 195 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 195 V C 2.720 178.784 176.094 -0.051 0.000 1.050 195 V CA 1.658 63.912 62.300 -0.076 0.000 1.010 195 V CB -0.772 30.969 31.823 -0.137 0.000 0.637 195 V HN 0.279 nan 8.190 nan 0.000 0.444 196 V N 1.416 121.264 119.914 -0.109 0.000 2.278 196 V HA -0.324 3.796 4.120 -0.000 0.000 0.251 196 V C 2.778 178.958 176.094 0.142 0.000 1.062 196 V CA 2.663 64.954 62.300 -0.015 0.000 1.038 196 V CB -1.258 30.512 31.823 -0.088 0.000 0.646 196 V HN 0.782 nan 8.190 nan 0.000 0.447 197 S N 0.111 115.859 115.700 0.080 0.000 2.359 197 S HA -0.180 4.290 4.470 -0.000 0.000 0.224 197 S C 1.919 176.586 174.600 0.112 0.000 1.035 197 S CA 1.872 60.128 58.200 0.094 0.000 1.018 197 S CB -0.695 62.542 63.200 0.061 0.000 0.876 197 S HN 0.530 nan 8.310 nan 0.000 0.448 198 I N 2.719 123.348 120.570 0.097 0.000 2.072 198 I HA -0.155 4.015 4.170 -0.000 0.000 0.235 198 I C 3.169 179.405 176.117 0.197 0.000 1.058 198 I CA 1.254 62.627 61.300 0.122 0.000 1.320 198 I CB -0.972 37.056 38.000 0.048 0.000 1.047 198 I HN 0.425 nan 8.210 nan 0.000 0.397 199 A N 0.400 123.319 122.820 0.166 0.000 2.042 199 A HA -0.306 4.014 4.320 -0.000 0.000 0.222 199 A C 2.293 180.122 177.584 0.409 0.000 1.167 199 A CA 1.982 54.178 52.037 0.263 0.000 0.649 199 A CB -0.756 18.377 19.000 0.223 0.000 0.809 199 A HN 0.404 nan 8.150 nan 0.000 0.457 200 K N -0.532 120.072 120.400 0.340 0.000 2.360 200 K HA -0.106 4.214 4.320 -0.000 0.000 0.201 200 K C 1.450 178.018 176.600 -0.054 0.000 1.046 200 K CA 1.371 57.668 56.287 0.017 0.000 0.945 200 K CB -0.079 32.450 32.500 0.049 0.000 0.750 200 K HN 0.536 nan 8.250 nan 0.000 0.464 201 K N -1.067 119.391 120.400 0.096 0.000 2.354 201 K HA 0.014 4.334 4.320 -0.000 0.000 0.194 201 K C 0.126 176.715 176.600 -0.018 0.000 1.045 201 K CA 0.162 56.459 56.287 0.016 0.000 1.026 201 K CB 0.456 32.968 32.500 0.020 0.000 0.866 201 K HN 0.053 nan 8.250 nan 0.000 0.530 202 Y N 1.375 121.672 120.300 -0.006 0.000 2.801 202 Y HA 0.069 4.619 4.550 -0.000 0.000 0.340 202 Y C 1.472 177.377 175.900 0.008 0.000 1.088 202 Y CA 0.024 58.128 58.100 0.007 0.000 1.444 202 Y CB -0.298 38.181 38.460 0.031 0.000 1.251 202 Y HN 0.009 nan 8.280 nan 0.000 0.522 203 T N -1.204 113.375 114.554 0.042 0.000 2.590 203 T HA -0.137 4.213 4.350 -0.000 0.000 0.257 203 T C 2.028 176.729 174.700 0.003 0.000 1.080 203 T CA 1.398 63.484 62.100 -0.024 0.000 1.180 203 T CB -0.658 68.110 68.868 -0.166 0.000 0.865 203 T HN 0.527 nan 8.240 nan 0.000 0.403 204 G N 1.518 110.298 108.800 -0.032 0.000 3.352 204 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.236 204 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.236 204 G C 1.301 176.198 174.900 -0.006 0.000 1.324 204 G CA -0.234 44.853 45.100 -0.022 0.000 1.404 204 G HN 0.157 nan 8.290 nan 0.000 0.542 205 R N -0.077 120.438 120.500 0.024 0.000 2.140 205 R HA 0.133 4.473 4.340 -0.000 0.000 0.213 205 R C 1.766 178.086 176.300 0.034 0.000 1.059 205 R CA 0.977 57.097 56.100 0.034 0.000 1.000 205 R CB 0.215 30.564 30.300 0.080 0.000 0.910 205 R HN 0.482 nan 8.270 nan 0.000 0.455 206 G N -0.273 108.552 108.800 0.041 0.000 2.834 206 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.217 206 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.217 206 G C -0.272 174.656 174.900 0.046 0.000 0.974 206 G CA -0.601 44.520 45.100 0.035 0.000 0.826 206 G HN 0.062 nan 8.290 nan 0.000 0.584 207 L N 1.467 122.729 121.223 0.064 0.000 2.341 207 L HA 0.663 5.003 4.340 -0.000 0.000 0.267 207 L C 0.483 177.411 176.870 0.096 0.000 1.009 207 L CA -1.134 53.749 54.840 0.072 0.000 0.819 207 L CB 2.106 44.211 42.059 0.077 0.000 1.323 207 L HN 0.103 nan 8.230 nan 0.000 0.425 208 S N 0.756 116.510 115.700 0.090 0.000 2.549 208 S HA 0.029 4.499 4.470 -0.000 0.000 0.283 208 S C 0.726 175.439 174.600 0.189 0.000 1.320 208 S CA -0.456 57.815 58.200 0.117 0.000 1.058 208 S CB 0.551 63.799 63.200 0.079 0.000 0.882 208 S HN 0.516 nan 8.310 nan 0.000 0.498 209 F N 2.457 122.425 119.950 0.031 0.000 2.192 209 F HA -0.113 4.414 4.527 -0.000 0.000 0.301 209 F C 1.392 177.216 175.800 0.040 0.000 1.079 209 F CA 1.153 59.175 58.000 0.037 0.000 1.303 209 F CB -0.861 38.161 39.000 0.038 0.000 1.024 209 F HN 0.506 nan 8.300 nan 0.000 0.494 210 L N 0.069 121.282 121.223 -0.016 0.000 2.046 210 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 210 L C 2.065 178.891 176.870 -0.074 0.000 1.077 210 L CA 1.970 56.735 54.840 -0.124 0.000 0.747 210 L CB -1.068 40.966 42.059 -0.041 0.000 0.896 210 L HN -0.029 nan 8.230 nan 0.000 0.432 211 D N -0.378 120.021 120.400 -0.001 0.000 2.117 211 D HA -0.145 4.495 4.640 -0.000 0.000 0.198 211 D C 2.360 178.663 176.300 0.006 0.000 0.982 211 D CA 1.038 55.043 54.000 0.008 0.000 0.828 211 D CB -0.159 40.660 40.800 0.033 0.000 0.967 211 D HN 0.182 nan 8.370 nan 0.000 0.464 212 L N 0.251 121.503 121.223 0.049 0.000 2.046 212 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 212 L C 2.300 179.167 176.870 -0.004 0.000 1.077 212 L CA 0.843 55.726 54.840 0.072 0.000 0.747 212 L CB -0.346 41.853 42.059 0.233 0.000 0.896 212 L HN 0.109 nan 8.230 nan 0.000 0.432 213 I N -1.146 119.365 120.570 -0.098 0.000 2.202 213 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 213 I C 2.733 178.782 176.117 -0.114 0.000 1.091 213 I CA 0.872 62.072 61.300 -0.167 0.000 1.368 213 I CB -0.422 37.365 38.000 -0.354 0.000 1.058 213 I HN 0.326 nan 8.210 nan 0.000 0.410 214 Q N 0.876 120.624 119.800 -0.086 0.000 2.045 214 Q HA -0.235 4.105 4.340 -0.000 0.000 0.206 214 Q C 2.151 178.126 176.000 -0.042 0.000 0.991 214 Q CA 1.639 57.413 55.803 -0.047 0.000 0.851 214 Q CB -0.430 28.292 28.738 -0.028 0.000 0.911 214 Q HN 0.514 nan 8.270 nan 0.000 0.418 215 E N -0.330 119.846 120.200 -0.040 0.000 2.085 215 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 215 E C 2.045 178.610 176.600 -0.059 0.000 0.994 215 E CA 1.241 57.616 56.400 -0.042 0.000 0.801 215 E CB -0.512 29.163 29.700 -0.041 0.000 0.743 215 E HN 0.507 nan 8.360 nan 0.000 0.453 216 G N 1.487 110.241 108.800 -0.077 0.000 2.442 216 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.219 216 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.219 216 G C 1.511 176.373 174.900 -0.064 0.000 1.141 216 G CA 0.967 46.011 45.100 -0.093 0.000 0.763 216 G HN 0.205 nan 8.290 nan 0.000 0.554 217 N N 0.170 118.834 118.700 -0.061 0.000 2.084 217 N HA -0.088 4.652 4.740 -0.000 0.000 0.190 217 N C 2.139 177.638 175.510 -0.018 0.000 1.030 217 N CA 1.362 54.386 53.050 -0.042 0.000 0.849 217 N CB -0.431 38.030 38.487 -0.043 0.000 1.012 217 N HN 0.322 nan 8.380 nan 0.000 0.423 218 Q N 0.468 120.255 119.800 -0.022 0.000 2.197 218 Q HA -0.046 4.294 4.340 -0.000 0.000 0.207 218 Q C 1.848 177.843 176.000 -0.008 0.000 0.984 218 Q CA 2.000 57.795 55.803 -0.014 0.000 0.869 218 Q CB -0.887 27.841 28.738 -0.017 0.000 0.906 218 Q HN 0.400 nan 8.270 nan 0.000 0.426 219 G N 0.279 109.073 108.800 -0.010 0.000 2.403 219 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 219 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 219 G C 1.324 176.250 174.900 0.043 0.000 1.154 219 G CA 0.718 45.828 45.100 0.018 0.000 0.784 219 G HN 0.429 nan 8.290 nan 0.000 0.538 220 L N 0.972 122.217 121.223 0.037 0.000 2.012 220 L HA -0.033 4.307 4.340 -0.000 0.000 0.210 220 L C 2.666 179.600 176.870 0.108 0.000 1.073 220 L CA 1.579 56.475 54.840 0.093 0.000 0.748 220 L CB -0.465 41.647 42.059 0.088 0.000 0.891 220 L HN 0.270 nan 8.230 nan 0.000 0.431 221 I N -0.670 119.925 120.570 0.042 0.000 2.208 221 I HA -0.341 3.829 4.170 -0.000 0.000 0.245 221 I C 2.769 178.857 176.117 -0.047 0.000 1.097 221 I CA 1.646 62.953 61.300 0.010 0.000 1.363 221 I CB -0.489 37.508 38.000 -0.006 0.000 1.051 221 I HN 0.330 nan 8.210 nan 0.000 0.413 222 R N 1.035 121.477 120.500 -0.097 0.000 2.091 222 R HA -0.208 4.132 4.340 -0.000 0.000 0.238 222 R C 2.386 178.327 176.300 -0.599 0.000 1.136 222 R CA 1.672 57.615 56.100 -0.261 0.000 0.959 222 R CB -0.261 29.946 30.300 -0.155 0.000 0.856 222 R HN 0.404 nan 8.270 nan 0.000 0.437 223 A N 0.076 122.594 122.820 -0.503 0.000 1.933 223 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 223 A C 2.099 179.752 177.584 0.114 0.000 1.175 223 A CA 1.499 53.195 52.037 -0.568 0.000 0.628 223 A CB -0.310 18.645 19.000 -0.076 0.000 0.814 223 A HN 0.230 nan 8.150 nan 0.000 0.444 224 V N -0.070 119.942 119.914 0.162 0.000 3.078 224 V HA -0.151 3.969 4.120 -0.000 0.000 0.265 224 V C 2.250 178.378 176.094 0.057 0.000 1.122 224 V CA 2.023 64.391 62.300 0.113 0.000 1.141 224 V CB -0.656 31.158 31.823 -0.015 0.000 0.735 224 V HN 0.691 nan 8.190 nan 0.000 0.498 225 E N 0.690 120.875 120.200 -0.025 0.000 2.170 225 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 225 E C 1.775 178.399 176.600 0.040 0.000 0.981 225 E CA 0.757 57.143 56.400 -0.025 0.000 0.830 225 E CB 0.202 29.845 29.700 -0.094 0.000 0.775 225 E HN 0.370 nan 8.360 nan 0.000 0.470 226 K N -0.245 120.200 120.400 0.075 0.000 2.387 226 K HA 0.116 4.436 4.320 -0.000 0.000 0.203 226 K C -0.371 176.431 176.600 0.338 0.000 1.030 226 K CA -0.398 56.030 56.287 0.235 0.000 1.099 226 K CB -0.102 32.602 32.500 0.339 0.000 0.863 226 K HN 0.060 nan 8.250 nan 0.000 0.529 227 F N 3.365 123.404 119.950 0.148 0.000 2.472 227 F HA 0.066 4.593 4.527 -0.000 0.000 0.364 227 F C -0.066 175.695 175.800 -0.066 0.000 1.090 227 F CA -0.298 57.638 58.000 -0.106 0.000 1.188 227 F CB 0.520 39.559 39.000 0.065 0.000 1.105 227 F HN -0.039 nan 8.300 nan 0.000 0.536 228 E N 7.093 126.787 120.200 -0.843 0.000 2.035 228 E HA 0.015 4.365 4.350 -0.000 0.000 0.271 228 E C -0.143 175.816 176.600 -1.068 0.000 0.953 228 E CA -0.423 55.592 56.400 -0.641 0.000 0.777 228 E CB 0.330 29.797 29.700 -0.389 0.000 1.104 228 E HN 0.813 nan 8.360 nan 0.000 0.408 229 Y N 2.548 122.350 120.300 -0.830 0.000 2.497 229 Y HA -0.047 4.503 4.550 -0.000 0.000 0.292 229 Y C 1.298 176.953 175.900 -0.408 0.000 1.137 229 Y CA 0.650 58.404 58.100 -0.577 0.000 1.285 229 Y CB -0.219 38.209 38.460 -0.054 0.000 0.991 229 Y HN 0.161 nan 8.280 nan 0.000 0.556 230 K N 1.097 120.944 120.400 -0.922 0.000 2.211 230 K HA -0.066 4.254 4.320 -0.000 0.000 0.204 230 K C 0.380 176.697 176.600 -0.471 0.000 1.047 230 K CA 1.046 56.898 56.287 -0.727 0.000 0.935 230 K CB -0.124 32.058 32.500 -0.530 0.000 0.728 230 K HN 0.353 nan 8.250 nan 0.000 0.452 231 R N 0.948 121.114 120.500 -0.558 0.000 2.565 231 R HA 0.199 4.539 4.340 -0.000 0.000 0.286 231 R C 0.673 176.555 176.300 -0.696 0.000 1.256 231 R CA -0.234 55.558 56.100 -0.514 0.000 1.238 231 R CB 0.435 30.427 30.300 -0.513 0.000 1.153 231 R HN 0.112 nan 8.270 nan 0.000 0.553 232 R N 2.453 122.772 120.500 -0.302 0.000 2.323 232 R HA -0.246 4.094 4.340 -0.000 0.000 0.259 232 R C 0.221 176.482 176.300 -0.065 0.000 1.104 232 R CA 1.975 57.999 56.100 -0.126 0.000 0.961 232 R CB -0.626 29.674 30.300 0.001 0.000 0.929 232 R HN 0.502 nan 8.270 nan 0.000 0.457 233 F N 2.716 122.716 119.950 0.083 0.000 2.548 233 F HA -0.016 4.511 4.527 -0.000 0.000 0.403 233 F C 0.288 176.279 175.800 0.318 0.000 1.004 233 F CA -0.467 57.629 58.000 0.159 0.000 1.177 233 F CB -0.055 39.027 39.000 0.138 0.000 0.974 233 F HN 0.029 nan 8.300 nan 0.000 0.541 234 K N 3.634 124.290 120.400 0.427 0.000 2.276 234 K HA 0.094 4.414 4.320 -0.000 0.000 0.259 234 K C 0.516 177.389 176.600 0.454 0.000 1.001 234 K CA -0.493 56.031 56.287 0.395 0.000 0.927 234 K CB 0.361 33.011 32.500 0.250 0.000 0.969 234 K HN 0.651 nan 8.250 nan 0.000 0.490 235 F N 2.196 122.125 119.950 -0.036 0.000 2.154 235 F HA -0.304 4.223 4.527 -0.000 0.000 0.301 235 F C 2.357 178.241 175.800 0.140 0.000 1.087 235 F CA 2.194 60.076 58.000 -0.196 0.000 1.274 235 F CB -0.486 38.205 39.000 -0.514 0.000 1.009 235 F HN 0.854 nan 8.300 nan 0.000 0.485 236 S N -0.809 114.975 115.700 0.140 0.000 2.414 236 S HA -0.361 4.109 4.470 -0.000 0.000 0.238 236 S C 2.053 176.685 174.600 0.053 0.000 1.055 236 S CA 2.347 60.594 58.200 0.078 0.000 1.174 236 S CB -1.565 61.706 63.200 0.118 0.000 1.087 236 S HN 0.438 nan 8.310 nan 0.000 0.428 237 T N 0.536 115.176 114.554 0.144 0.000 2.803 237 T HA -0.070 4.280 4.350 -0.000 0.000 0.269 237 T C 1.494 176.304 174.700 0.182 0.000 1.052 237 T CA 1.574 63.758 62.100 0.142 0.000 1.136 237 T CB -0.586 68.372 68.868 0.150 0.000 0.864 237 T HN 0.490 nan 8.240 nan 0.000 0.467 238 Y N 1.869 122.239 120.300 0.117 0.000 2.089 238 Y HA -0.022 4.528 4.550 -0.000 0.000 0.282 238 Y C 2.595 178.596 175.900 0.170 0.000 1.139 238 Y CA 0.982 59.221 58.100 0.232 0.000 1.123 238 Y CB -0.884 37.828 38.460 0.420 0.000 0.980 238 Y HN 0.180 nan 8.280 nan 0.000 0.493 239 A N -0.877 121.800 122.820 -0.237 0.000 1.940 239 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 239 A C 2.232 179.802 177.584 -0.023 0.000 1.176 239 A CA 2.294 54.170 52.037 -0.268 0.000 0.631 239 A CB -1.424 17.215 19.000 -0.602 0.000 0.814 239 A HN 0.531 nan 8.150 nan 0.000 0.446 240 T N -1.350 113.199 114.554 -0.009 0.000 2.565 240 T HA -0.292 4.058 4.350 -0.000 0.000 0.265 240 T C 1.406 176.136 174.700 0.050 0.000 1.082 240 T CA 2.079 64.198 62.100 0.032 0.000 1.173 240 T CB -0.446 68.459 68.868 0.061 0.000 0.864 240 T HN 0.781 nan 8.240 nan 0.000 0.425 241 W N 0.360 121.564 121.300 -0.160 0.000 2.332 241 W HA -0.123 4.537 4.660 -0.000 0.000 0.321 241 W C 1.947 178.303 176.519 -0.270 0.000 1.219 241 W CA 0.843 58.030 57.345 -0.263 0.000 1.277 241 W CB -1.022 28.186 29.460 -0.421 0.000 1.161 241 W HN 0.347 nan 8.180 nan 0.000 0.476 242 W N 0.405 121.516 121.300 -0.316 0.000 2.305 242 W HA -0.256 4.404 4.660 -0.000 0.000 0.308 242 W C 2.416 178.713 176.519 -0.370 0.000 1.226 242 W CA 1.904 58.966 57.345 -0.472 0.000 1.253 242 W CB -0.972 28.331 29.460 -0.262 0.000 1.146 242 W HN -0.114 nan 8.180 nan 0.000 0.507 243 I N -0.139 120.411 120.570 -0.032 0.000 2.110 243 I HA -0.306 3.864 4.170 -0.000 0.000 0.236 243 I C 2.534 178.520 176.117 -0.218 0.000 1.068 243 I CA 1.463 62.705 61.300 -0.096 0.000 1.333 243 I CB -0.736 37.218 38.000 -0.077 0.000 1.054 243 I HN -0.116 nan 8.210 nan 0.000 0.402 244 R N 0.180 120.529 120.500 -0.251 0.000 2.133 244 R HA -0.290 4.050 4.340 -0.000 0.000 0.247 244 R C 2.285 178.376 176.300 -0.348 0.000 1.151 244 R CA 1.819 57.711 56.100 -0.347 0.000 0.971 244 R CB -0.361 29.840 30.300 -0.165 0.000 0.866 244 R HN 0.349 nan 8.270 nan 0.000 0.447 245 Q N 0.385 119.936 119.800 -0.415 0.000 2.016 245 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 245 Q C 1.992 177.831 176.000 -0.268 0.000 0.978 245 Q CA 2.162 57.710 55.803 -0.426 0.000 0.833 245 Q CB -0.411 27.885 28.738 -0.737 0.000 0.895 245 Q HN 0.319 nan 8.270 nan 0.000 0.427 246 A N 0.383 123.069 122.820 -0.223 0.000 1.908 246 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 246 A C 2.170 179.669 177.584 -0.141 0.000 1.181 246 A CA 1.647 53.602 52.037 -0.136 0.000 0.627 246 A CB -0.886 18.061 19.000 -0.088 0.000 0.818 246 A HN 0.498 nan 8.150 nan 0.000 0.445 247 I N -0.127 120.314 120.570 -0.214 0.000 2.058 247 I HA -0.311 3.859 4.170 -0.000 0.000 0.235 247 I C 2.319 178.342 176.117 -0.157 0.000 1.053 247 I CA 1.583 62.735 61.300 -0.248 0.000 1.313 247 I CB -0.666 36.999 38.000 -0.558 0.000 1.039 247 I HN 0.367 nan 8.210 nan 0.000 0.396 248 N N 0.666 119.270 118.700 -0.159 0.000 2.094 248 N HA -0.262 4.478 4.740 -0.000 0.000 0.191 248 N C 1.932 177.436 175.510 -0.009 0.000 1.023 248 N CA 1.509 54.556 53.050 -0.004 0.000 0.857 248 N CB -0.476 38.031 38.487 0.034 0.000 1.013 248 N HN 0.248 nan 8.380 nan 0.000 0.426 249 R N 1.440 121.910 120.500 -0.049 0.000 2.097 249 R HA -0.101 4.239 4.340 -0.000 0.000 0.236 249 R C 2.113 178.406 176.300 -0.012 0.000 1.135 249 R CA 2.061 58.142 56.100 -0.032 0.000 0.934 249 R CB -1.063 29.206 30.300 -0.051 0.000 0.846 249 R HN 0.199 nan 8.270 nan 0.000 0.431 250 A N 0.669 123.476 122.820 -0.022 0.000 1.865 250 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 250 A C 2.449 180.041 177.584 0.014 0.000 1.191 250 A CA 1.980 54.013 52.037 -0.006 0.000 0.623 250 A CB -0.844 18.147 19.000 -0.014 0.000 0.826 250 A HN 0.442 nan 8.150 nan 0.000 0.444 251 I N -0.385 120.200 120.570 0.024 0.000 2.236 251 I HA -0.365 3.805 4.170 -0.000 0.000 0.249 251 I C 2.782 178.924 176.117 0.043 0.000 1.102 251 I CA 1.393 62.723 61.300 0.050 0.000 1.365 251 I CB -0.261 37.794 38.000 0.091 0.000 1.051 251 I HN 0.407 nan 8.210 nan 0.000 0.420 252 A N -0.526 122.316 122.820 0.036 0.000 2.072 252 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 252 A C 1.809 179.410 177.584 0.028 0.000 1.156 252 A CA 1.164 53.222 52.037 0.035 0.000 0.701 252 A CB -0.224 18.798 19.000 0.037 0.000 0.816 252 A HN 0.290 nan 8.150 nan 0.000 0.458 253 D N -0.422 119.992 120.400 0.023 0.000 2.162 253 D HA -0.026 4.614 4.640 -0.000 0.000 0.205 253 D C 2.024 178.336 176.300 0.020 0.000 0.964 253 D CA 1.257 55.269 54.000 0.019 0.000 0.847 253 D CB -0.089 40.719 40.800 0.013 0.000 0.988 253 D HN 0.595 nan 8.370 nan 0.000 0.480 254 Q N -0.295 119.518 119.800 0.021 0.000 2.378 254 Q HA 0.343 4.683 4.340 -0.000 0.000 0.229 254 Q C 1.520 177.534 176.000 0.024 0.000 0.882 254 Q CA 0.250 56.066 55.803 0.021 0.000 0.936 254 Q CB 0.594 29.343 28.738 0.019 0.000 1.092 254 Q HN 0.057 nan 8.270 nan 0.000 0.535 255 A N 1.371 124.207 122.820 0.027 0.000 2.276 255 A HA -0.045 4.275 4.320 -0.000 0.000 0.205 255 A C 0.346 177.944 177.584 0.023 0.000 1.234 255 A CA 0.619 52.673 52.037 0.028 0.000 0.797 255 A CB -0.204 18.816 19.000 0.033 0.000 0.769 255 A HN 0.110 nan 8.150 nan 0.000 0.491 256 R N -2.836 117.677 120.500 0.021 0.000 2.771 256 R HA 0.376 4.715 4.340 -0.000 0.000 0.274 256 R C 0.228 176.539 176.300 0.019 0.000 0.987 256 R CA -0.338 55.773 56.100 0.019 0.000 0.908 256 R CB 1.157 31.468 30.300 0.019 0.000 1.213 256 R HN 0.132 nan 8.270 nan 0.000 0.468 257 T N 0.995 115.560 114.554 0.018 0.000 3.113 257 T HA 0.149 4.499 4.350 -0.000 0.000 0.263 257 T C 0.657 175.370 174.700 0.022 0.000 1.143 257 T CA 0.955 63.067 62.100 0.020 0.000 1.090 257 T CB -0.143 68.737 68.868 0.020 0.000 0.922 257 T HN 0.341 nan 8.240 nan 0.000 0.521 258 I N 1.906 122.489 120.570 0.021 0.000 2.540 258 I HA 0.312 4.482 4.170 -0.000 0.000 0.280 258 I C -0.310 175.820 176.117 0.022 0.000 1.083 258 I CA -1.207 60.106 61.300 0.022 0.000 1.080 258 I CB 1.576 39.590 38.000 0.023 0.000 1.205 258 I HN -0.118 nan 8.210 nan 0.000 0.459 259 R N 6.254 126.766 120.500 0.021 0.000 2.566 259 R HA 0.189 4.529 4.340 -0.000 0.000 0.273 259 R C -1.192 175.122 176.300 0.023 0.000 0.981 259 R CA 0.967 57.081 56.100 0.022 0.000 1.091 259 R CB 0.274 30.587 30.300 0.021 0.000 0.924 259 R HN 0.680 nan 8.270 nan 0.000 0.411 260 I N 5.886 126.471 120.570 0.025 0.000 2.533 260 I HA 0.477 4.647 4.170 -0.000 0.000 0.290 260 I C -2.380 173.757 176.117 0.034 0.000 1.056 260 I CA -2.960 58.356 61.300 0.027 0.000 1.057 260 I CB 2.466 40.480 38.000 0.024 0.000 1.240 260 I HN 0.659 nan 8.210 nan 0.000 0.423 261 P HA 0.053 nan 4.420 nan 0.000 0.267 261 P C 0.918 178.261 177.300 0.071 0.000 1.200 261 P CA -0.326 62.808 63.100 0.057 0.000 0.772 261 P CB 0.790 32.533 31.700 0.071 0.000 0.855 262 V N 1.815 121.774 119.914 0.075 0.000 2.317 262 V HA -0.335 3.785 4.120 -0.000 0.000 0.251 262 V C 2.131 178.305 176.094 0.134 0.000 1.065 262 V CA 2.173 64.522 62.300 0.082 0.000 1.049 262 V CB -1.536 30.326 31.823 0.064 0.000 0.651 262 V HN 0.776 nan 8.190 nan 0.000 0.450 263 H N -0.629 118.459 119.070 0.031 0.000 2.319 263 H HA -0.208 4.348 4.556 -0.000 0.000 0.297 263 H C 2.349 177.710 175.328 0.055 0.000 1.097 263 H CA 1.863 57.935 56.048 0.040 0.000 1.285 263 H CB 0.094 29.875 29.762 0.031 0.000 1.368 263 H HN 0.250 nan 8.280 nan 0.000 0.495 264 M N 0.464 120.061 119.600 -0.004 0.000 2.374 264 M HA -0.112 4.368 4.480 -0.000 0.000 0.264 264 M C 2.387 178.689 176.300 0.003 0.000 1.067 264 M CA 0.457 55.718 55.300 -0.066 0.000 1.103 264 M CB -0.520 32.062 32.600 -0.030 0.000 1.402 264 M HN 0.204 nan 8.290 nan 0.000 0.444 265 V N 1.397 121.334 119.914 0.038 0.000 2.229 265 V HA -0.275 3.845 4.120 -0.000 0.000 0.243 265 V C 2.371 178.492 176.094 0.045 0.000 1.042 265 V CA 2.250 64.575 62.300 0.041 0.000 1.000 265 V CB -1.179 30.673 31.823 0.049 0.000 0.637 265 V HN 0.534 nan 8.190 nan 0.000 0.446 266 E N 0.230 120.472 120.200 0.070 0.000 2.171 266 E HA -0.256 4.094 4.350 -0.000 0.000 0.197 266 E C 1.996 178.638 176.600 0.070 0.000 0.997 266 E CA 1.966 58.411 56.400 0.075 0.000 0.810 266 E CB -0.806 28.960 29.700 0.110 0.000 0.738 266 E HN 0.552 nan 8.360 nan 0.000 0.467 267 T N 1.844 116.444 114.554 0.077 0.000 2.622 267 T HA -0.155 4.195 4.350 -0.000 0.000 0.266 267 T C 1.957 176.685 174.700 0.046 0.000 1.047 267 T CA 1.760 63.921 62.100 0.102 0.000 1.159 267 T CB -0.307 68.602 68.868 0.068 0.000 0.863 267 T HN 0.190 nan 8.240 nan 0.000 0.422 268 I N 1.534 122.120 120.570 0.026 0.000 2.208 268 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 268 I C 2.715 178.813 176.117 -0.033 0.000 1.097 268 I CA 0.976 62.274 61.300 -0.004 0.000 1.363 268 I CB -0.466 37.536 38.000 0.003 0.000 1.051 268 I HN 0.255 nan 8.210 nan 0.000 0.413 269 N N 1.615 120.304 118.700 -0.019 0.000 2.043 269 N HA -0.208 4.532 4.740 -0.000 0.000 0.193 269 N C 1.784 177.258 175.510 -0.060 0.000 1.037 269 N CA 1.685 54.715 53.050 -0.033 0.000 0.851 269 N CB -0.018 38.460 38.487 -0.014 0.000 1.027 269 N HN 0.319 nan 8.380 nan 0.000 0.422 270 K N 0.575 120.942 120.400 -0.056 0.000 2.020 270 K HA -0.121 4.199 4.320 -0.000 0.000 0.212 270 K C 2.254 178.741 176.600 -0.188 0.000 1.050 270 K CA 1.194 57.420 56.287 -0.101 0.000 0.929 270 K CB -0.250 32.206 32.500 -0.073 0.000 0.714 270 K HN 0.195 nan 8.250 nan 0.000 0.443 271 L N 0.393 121.480 121.223 -0.226 0.000 1.989 271 L HA -0.257 4.083 4.340 -0.000 0.000 0.211 271 L C 2.703 179.459 176.870 -0.190 0.000 1.071 271 L CA 1.358 56.031 54.840 -0.278 0.000 0.749 271 L CB -0.726 41.195 42.059 -0.230 0.000 0.890 271 L HN 0.287 nan 8.230 nan 0.000 0.431 272 S N -0.251 115.370 115.700 -0.132 0.000 2.369 272 S HA -0.260 4.210 4.470 -0.000 0.000 0.225 272 S C 2.103 176.639 174.600 -0.107 0.000 1.043 272 S CA 1.651 59.787 58.200 -0.106 0.000 1.074 272 S CB -0.151 63.003 63.200 -0.077 0.000 0.962 272 S HN 0.292 nan 8.310 nan 0.000 0.433 273 R N -0.264 120.176 120.500 -0.101 0.000 2.103 273 R HA -0.085 4.255 4.340 -0.000 0.000 0.242 273 R C 2.492 178.728 176.300 -0.107 0.000 1.142 273 R CA 1.942 57.987 56.100 -0.092 0.000 0.960 273 R CB -0.901 29.350 30.300 -0.081 0.000 0.858 273 R HN 0.458 nan 8.270 nan 0.000 0.439 274 T N 0.638 115.108 114.554 -0.140 0.000 2.746 274 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 274 T C 1.892 176.510 174.700 -0.137 0.000 1.039 274 T CA 1.371 63.379 62.100 -0.154 0.000 1.142 274 T CB -0.229 68.503 68.868 -0.226 0.000 0.866 274 T HN 0.388 nan 8.240 nan 0.000 0.444 275 A N 1.850 124.584 122.820 -0.142 0.000 1.972 275 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 275 A C 2.404 179.928 177.584 -0.099 0.000 1.169 275 A CA 1.158 53.118 52.037 -0.129 0.000 0.635 275 A CB -0.415 18.505 19.000 -0.135 0.000 0.810 275 A HN 0.367 nan 8.150 nan 0.000 0.446 276 R N -0.400 120.046 120.500 -0.090 0.000 2.062 276 R HA -0.148 4.192 4.340 -0.000 0.000 0.231 276 R C 2.376 178.637 176.300 -0.066 0.000 1.136 276 R CA 1.686 57.743 56.100 -0.072 0.000 0.948 276 R CB -0.525 29.735 30.300 -0.067 0.000 0.845 276 R HN 0.742 nan 8.270 nan 0.000 0.430 277 Q N 0.573 120.332 119.800 -0.069 0.000 2.170 277 Q HA -0.090 4.250 4.340 -0.000 0.000 0.203 277 Q C 2.126 178.090 176.000 -0.059 0.000 0.976 277 Q CA 1.022 56.789 55.803 -0.060 0.000 0.858 277 Q CB -0.102 28.599 28.738 -0.062 0.000 0.907 277 Q HN 0.351 nan 8.270 nan 0.000 0.433 278 L N 0.366 121.547 121.223 -0.070 0.000 2.478 278 L HA -0.098 4.242 4.340 -0.000 0.000 0.223 278 L C 1.999 178.833 176.870 -0.059 0.000 1.140 278 L CA 0.438 55.238 54.840 -0.067 0.000 0.842 278 L CB 0.109 42.117 42.059 -0.084 0.000 0.953 278 L HN 0.197 nan 8.230 nan 0.000 0.452 279 Q N 0.312 120.077 119.800 -0.060 0.000 2.320 279 Q HA -0.103 4.237 4.340 -0.000 0.000 0.201 279 Q C 1.766 177.740 176.000 -0.043 0.000 0.910 279 Q CA 0.358 56.130 55.803 -0.052 0.000 0.946 279 Q CB 0.193 28.897 28.738 -0.056 0.000 1.062 279 Q HN 0.579 nan 8.270 nan 0.000 0.503 280 Q N -1.433 118.342 119.800 -0.042 0.000 2.354 280 Q HA 0.013 4.353 4.340 -0.000 0.000 0.203 280 Q C 0.701 176.684 176.000 -0.030 0.000 0.933 280 Q CA 1.126 56.908 55.803 -0.035 0.000 0.901 280 Q CB 0.337 29.053 28.738 -0.036 0.000 1.007 280 Q HN 0.161 nan 8.270 nan 0.000 0.495 281 E N -0.789 119.394 120.200 -0.029 0.000 2.583 281 E HA 0.160 4.510 4.350 -0.000 0.000 0.204 281 E C 1.526 178.113 176.600 -0.021 0.000 0.860 281 E CA -0.020 56.366 56.400 -0.023 0.000 1.473 281 E CB 0.187 29.874 29.700 -0.022 0.000 1.469 281 E HN 0.119 nan 8.360 nan 0.000 0.788 282 L N 0.227 121.436 121.223 -0.023 0.000 2.083 282 L HA 0.046 4.386 4.340 -0.000 0.000 0.209 282 L C 1.564 178.423 176.870 -0.018 0.000 1.083 282 L CA 2.230 57.059 54.840 -0.019 0.000 0.752 282 L CB -1.356 40.690 42.059 -0.021 0.000 0.899 282 L HN 0.489 nan 8.230 nan 0.000 0.433 283 G N 0.123 108.910 108.800 -0.021 0.000 2.148 283 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.254 283 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.254 283 G C 0.499 175.388 174.900 -0.018 0.000 0.981 283 G CA 0.232 45.321 45.100 -0.019 0.000 0.670 283 G HN 0.395 nan 8.290 nan 0.000 0.528 284 R N 0.419 120.907 120.500 -0.020 0.000 2.476 284 R HA 0.322 4.662 4.340 -0.000 0.000 0.305 284 R C -0.318 175.965 176.300 -0.028 0.000 0.965 284 R CA -0.745 55.344 56.100 -0.018 0.000 0.867 284 R CB 1.138 31.431 30.300 -0.012 0.000 1.176 284 R HN 0.350 nan 8.270 nan 0.000 0.447 285 E N 4.433 124.614 120.200 -0.031 0.000 2.037 285 E HA 0.041 4.391 4.350 -0.000 0.000 0.253 285 E C -2.090 174.475 176.600 -0.059 0.000 1.265 285 E CA -1.305 55.065 56.400 -0.050 0.000 0.972 285 E CB -0.257 29.414 29.700 -0.049 0.000 1.054 285 E HN 0.219 nan 8.360 nan 0.000 0.432 286 P HA -0.202 nan 4.420 nan 0.000 0.261 286 P C 0.027 177.282 177.300 -0.076 0.000 1.133 286 P CA 0.798 63.859 63.100 -0.066 0.000 0.756 286 P CB 0.351 31.999 31.700 -0.086 0.000 0.726 287 T N 2.657 117.208 114.554 -0.006 0.000 2.856 287 T HA 0.038 4.388 4.350 -0.000 0.000 0.306 287 T C 0.779 175.526 174.700 0.079 0.000 1.062 287 T CA -0.158 61.993 62.100 0.084 0.000 1.083 287 T CB 0.157 69.095 68.868 0.116 0.000 0.984 287 T HN 0.225 nan 8.240 nan 0.000 0.542 288 Y N 1.346 121.647 120.300 0.001 0.000 2.639 288 Y HA -0.048 4.502 4.550 -0.000 0.000 0.289 288 Y C 2.245 178.156 175.900 0.018 0.000 1.155 288 Y CA 0.628 58.734 58.100 0.010 0.000 1.379 288 Y CB -0.582 37.892 38.460 0.022 0.000 0.967 288 Y HN 0.677 nan 8.280 nan 0.000 0.569 289 E N 0.150 120.444 120.200 0.157 0.000 2.028 289 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 289 E C 2.016 178.648 176.600 0.054 0.000 0.984 289 E CA 1.153 57.611 56.400 0.097 0.000 0.800 289 E CB -0.134 29.610 29.700 0.073 0.000 0.758 289 E HN 0.341 nan 8.360 nan 0.000 0.448 290 E N 0.724 120.937 120.200 0.022 0.000 2.021 290 E HA -0.209 4.141 4.350 -0.000 0.000 0.200 290 E C 2.109 178.684 176.600 -0.042 0.000 1.015 290 E CA 1.338 57.730 56.400 -0.015 0.000 0.824 290 E CB -0.391 29.287 29.700 -0.037 0.000 0.762 290 E HN 0.295 nan 8.360 nan 0.000 0.454 291 I N 0.070 120.595 120.570 -0.075 0.000 2.185 291 I HA -0.364 3.806 4.170 -0.000 0.000 0.246 291 I C 2.048 178.091 176.117 -0.122 0.000 1.088 291 I CA 1.789 63.005 61.300 -0.139 0.000 1.347 291 I CB -0.151 37.742 38.000 -0.178 0.000 1.041 291 I HN 0.165 nan 8.210 nan 0.000 0.415 292 A N 0.472 123.300 122.820 0.013 0.000 1.865 292 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 292 A C 2.098 179.748 177.584 0.111 0.000 1.191 292 A CA 2.092 54.213 52.037 0.141 0.000 0.623 292 A CB -0.857 18.254 19.000 0.185 0.000 0.826 292 A HN 0.644 nan 8.150 nan 0.000 0.444 293 E N -0.244 119.990 120.200 0.057 0.000 2.005 293 E HA -0.137 4.213 4.350 -0.000 0.000 0.198 293 E C 2.412 179.014 176.600 0.003 0.000 1.010 293 E CA 1.033 57.459 56.400 0.044 0.000 0.825 293 E CB -0.455 29.260 29.700 0.025 0.000 0.769 293 E HN 0.561 nan 8.360 nan 0.000 0.456 294 A N 1.712 124.503 122.820 -0.047 0.000 1.896 294 A HA -0.296 4.024 4.320 -0.000 0.000 0.220 294 A C 2.214 179.721 177.584 -0.128 0.000 1.206 294 A CA 2.085 54.073 52.037 -0.081 0.000 0.647 294 A CB -0.633 18.303 19.000 -0.106 0.000 0.828 294 A HN 0.219 nan 8.150 nan 0.000 0.455 295 M N -1.458 117.980 119.600 -0.268 0.000 2.082 295 M HA 0.021 4.501 4.480 -0.000 0.000 0.258 295 M C 1.300 177.511 176.300 -0.149 0.000 1.069 295 M CA 2.165 57.181 55.300 -0.473 0.000 1.102 295 M CB -1.362 30.420 32.600 -1.363 0.000 1.336 295 M HN 0.714 nan 8.290 nan 0.000 0.404 296 G N -2.684 106.184 108.800 0.113 0.000 2.347 296 G HA2 0.065 4.025 3.960 -0.000 0.000 0.224 296 G HA3 0.065 4.025 3.960 -0.000 0.000 0.224 296 G C -2.550 172.589 174.900 0.399 0.000 1.318 296 G CA -0.389 44.884 45.100 0.288 0.000 1.016 296 G HN 0.126 nan 8.290 nan 0.000 0.469 297 P HA -0.026 nan 4.420 nan 0.000 0.225 297 P C 1.605 178.946 177.300 0.069 0.000 0.928 297 P CA 2.009 65.184 63.100 0.126 0.000 1.055 297 P CB -0.289 31.450 31.700 0.066 0.000 0.635 298 G N -1.559 107.176 108.800 -0.108 0.000 3.397 298 G HA2 0.083 4.043 3.960 -0.000 0.000 0.248 298 G HA3 0.083 4.043 3.960 -0.000 0.000 0.248 298 G C -0.801 173.920 174.900 -0.297 0.000 1.284 298 G CA -0.323 44.664 45.100 -0.189 0.000 1.570 298 G HN 0.180 nan 8.290 nan 0.000 0.587 299 W N -0.170 121.141 121.300 0.017 0.000 2.390 299 W HA 0.553 5.213 4.660 -0.000 0.000 0.312 299 W C -0.032 176.502 176.519 0.024 0.000 1.123 299 W CA -0.658 56.699 57.345 0.019 0.000 1.202 299 W CB 1.464 30.933 29.460 0.015 0.000 1.251 299 W HN 0.133 nan 8.180 nan 0.000 0.511 300 D N 0.516 121.073 120.400 0.260 0.000 2.579 300 D HA 0.536 5.176 4.640 -0.000 0.000 0.257 300 D C 0.894 177.309 176.300 0.192 0.000 1.176 300 D CA -0.244 53.859 54.000 0.173 0.000 0.914 300 D CB 1.827 42.679 40.800 0.086 0.000 1.431 300 D HN 0.279 nan 8.370 nan 0.000 0.454 301 A N 1.630 124.541 122.820 0.151 0.000 1.873 301 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 301 A C 1.797 179.458 177.584 0.127 0.000 1.193 301 A CA 2.811 54.944 52.037 0.161 0.000 0.629 301 A CB -0.943 18.101 19.000 0.073 0.000 0.826 301 A HN 0.692 nan 8.150 nan 0.000 0.447 302 K N -0.010 120.429 120.400 0.065 0.000 2.113 302 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 302 K C 2.043 178.694 176.600 0.086 0.000 1.047 302 K CA 1.898 58.210 56.287 0.041 0.000 0.928 302 K CB -0.358 32.152 32.500 0.018 0.000 0.716 302 K HN 0.449 nan 8.250 nan 0.000 0.446 303 R N 0.811 121.383 120.500 0.120 0.000 2.075 303 R HA -0.086 4.254 4.340 -0.000 0.000 0.230 303 R C 2.118 178.558 176.300 0.233 0.000 1.140 303 R CA 1.850 58.040 56.100 0.150 0.000 0.928 303 R CB -0.529 29.866 30.300 0.157 0.000 0.834 303 R HN 0.127 nan 8.270 nan 0.000 0.429 304 V N 1.567 121.667 119.914 0.311 0.000 2.278 304 V HA -0.323 3.797 4.120 -0.000 0.000 0.251 304 V C 2.383 178.666 176.094 0.314 0.000 1.062 304 V CA 2.414 64.887 62.300 0.288 0.000 1.038 304 V CB -0.711 31.268 31.823 0.261 0.000 0.646 304 V HN 0.533 nan 8.190 nan 0.000 0.447 305 E N -0.228 120.225 120.200 0.421 0.000 2.085 305 E HA -0.312 4.038 4.350 -0.000 0.000 0.194 305 E C 2.300 179.012 176.600 0.187 0.000 0.994 305 E CA 1.812 58.422 56.400 0.350 0.000 0.801 305 E CB -0.106 29.611 29.700 0.029 0.000 0.743 305 E HN 0.774 nan 8.360 nan 0.000 0.453 306 E N -0.458 119.823 120.200 0.135 0.000 2.047 306 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 306 E C 1.914 178.569 176.600 0.092 0.000 0.987 306 E CA 1.840 58.294 56.400 0.089 0.000 0.799 306 E CB -0.031 29.709 29.700 0.067 0.000 0.752 306 E HN 0.198 nan 8.360 nan 0.000 0.449 307 T N 2.137 116.761 114.554 0.116 0.000 2.622 307 T HA -0.181 4.169 4.350 -0.000 0.000 0.266 307 T C 1.973 176.715 174.700 0.070 0.000 1.047 307 T CA 1.530 63.688 62.100 0.098 0.000 1.159 307 T CB -0.411 68.539 68.868 0.136 0.000 0.863 307 T HN 0.172 nan 8.240 nan 0.000 0.422 308 L N 0.467 121.735 121.223 0.075 0.000 2.127 308 L HA -0.147 4.193 4.340 -0.000 0.000 0.211 308 L C 2.610 179.512 176.870 0.053 0.000 1.089 308 L CA 1.438 56.306 54.840 0.048 0.000 0.757 308 L CB -0.512 41.573 42.059 0.042 0.000 0.899 308 L HN 0.300 nan 8.230 nan 0.000 0.434 309 K N -0.044 120.398 120.400 0.071 0.000 2.283 309 K HA -0.076 4.244 4.320 -0.000 0.000 0.202 309 K C 1.916 178.540 176.600 0.040 0.000 1.048 309 K CA 0.969 57.289 56.287 0.055 0.000 0.948 309 K CB 0.046 32.581 32.500 0.058 0.000 0.742 309 K HN 0.344 nan 8.250 nan 0.000 0.458 310 I N 0.076 120.670 120.570 0.039 0.000 2.585 310 I HA -0.091 4.079 4.170 -0.000 0.000 0.254 310 I C 2.387 178.518 176.117 0.023 0.000 1.129 310 I CA 0.366 61.684 61.300 0.030 0.000 1.455 310 I CB -0.286 37.732 38.000 0.030 0.000 1.111 310 I HN 0.043 nan 8.210 nan 0.000 0.433 311 A N 0.859 123.692 122.820 0.022 0.000 1.873 311 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 311 A C 1.251 178.839 177.584 0.007 0.000 1.193 311 A CA 1.051 53.095 52.037 0.011 0.000 0.629 311 A CB -1.012 17.990 19.000 0.004 0.000 0.826 311 A HN 0.498 nan 8.150 nan 0.000 0.447 312 Q N 1.445 121.249 119.800 0.008 0.000 2.436 312 Q HA 0.049 4.389 4.340 -0.000 0.000 0.326 312 Q C -0.456 175.544 176.000 0.001 0.000 1.079 312 Q CA 0.091 55.895 55.803 0.002 0.000 1.049 312 Q CB 0.206 28.948 28.738 0.006 0.000 1.047 312 Q HN 0.445 nan 8.270 nan 0.000 0.386 313 E N 4.163 124.360 120.200 -0.006 0.000 2.383 313 E HA 0.120 4.470 4.350 -0.000 0.000 0.264 313 E C -1.943 174.651 176.600 -0.011 0.000 1.050 313 E CA -1.659 54.738 56.400 -0.006 0.000 0.896 313 E CB 0.127 29.821 29.700 -0.010 0.000 0.982 313 E HN 0.451 nan 8.360 nan 0.000 0.424 314 P HA 0.051 nan 4.420 nan 0.000 0.271 314 P C -0.120 177.162 177.300 -0.030 0.000 1.220 314 P CA -0.086 63.009 63.100 -0.008 0.000 0.768 314 P CB 0.561 32.266 31.700 0.008 0.000 0.848 315 V N 2.200 122.080 119.914 -0.058 0.000 3.264 315 V HA 0.113 4.233 4.120 -0.000 0.000 0.304 315 V C 1.211 177.240 176.094 -0.109 0.000 1.086 315 V CA -0.377 61.856 62.300 -0.112 0.000 1.090 315 V CB 0.857 32.561 31.823 -0.198 0.000 1.112 315 V HN 0.712 nan 8.190 nan 0.000 0.472 316 S N 1.060 116.680 115.700 -0.134 0.000 2.455 316 S HA 0.175 4.645 4.470 -0.000 0.000 0.278 316 S C 0.932 175.487 174.600 -0.076 0.000 1.216 316 S CA -0.497 57.658 58.200 -0.075 0.000 1.055 316 S CB -0.183 62.983 63.200 -0.056 0.000 0.939 316 S HN 0.687 nan 8.310 nan 0.000 0.494 317 L N 4.366 125.627 121.223 0.062 0.000 2.263 317 L HA -0.070 4.270 4.340 -0.000 0.000 0.216 317 L C 0.676 177.742 176.870 0.326 0.000 1.111 317 L CA 1.310 56.293 54.840 0.238 0.000 0.773 317 L CB -0.080 42.104 42.059 0.207 0.000 0.906 317 L HN 0.765 nan 8.230 nan 0.000 0.439 318 E N -0.551 119.788 120.200 0.231 0.000 2.101 318 E HA 0.393 4.743 4.350 -0.000 0.000 0.260 318 E C -0.775 175.854 176.600 0.048 0.000 0.897 318 E CA -0.486 56.143 56.400 0.381 0.000 0.744 318 E CB 1.091 31.077 29.700 0.477 0.000 1.140 318 E HN -0.072 nan 8.360 nan 0.000 0.419 319 T N 2.684 117.087 114.554 -0.252 0.000 2.894 319 T HA 0.358 4.708 4.350 -0.000 0.000 0.309 319 T C -2.693 171.640 174.700 -0.612 0.000 1.208 319 T CA -1.682 60.169 62.100 -0.415 0.000 1.016 319 T CB 1.883 70.548 68.868 -0.338 0.000 1.192 319 T HN 0.193 nan 8.240 nan 0.000 0.491 320 P HA 0.249 nan 4.420 nan 0.000 0.265 320 P C -0.816 176.306 177.300 -0.298 0.000 1.193 320 P CA -0.248 62.595 63.100 -0.428 0.000 0.765 320 P CB 0.331 31.871 31.700 -0.267 0.000 0.823 321 I N 1.694 122.111 120.570 -0.255 0.000 2.646 321 I HA 0.418 4.588 4.170 -0.000 0.000 0.299 321 I C 1.395 177.414 176.117 -0.164 0.000 1.036 321 I CA -0.336 60.822 61.300 -0.236 0.000 1.074 321 I CB 0.651 38.435 38.000 -0.359 0.000 1.258 321 I HN 0.645 nan 8.210 nan 0.000 0.430 322 G N 4.992 113.703 108.800 -0.148 0.000 2.652 322 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.318 322 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.318 322 G C 0.163 175.034 174.900 -0.048 0.000 1.295 322 G CA 0.542 45.600 45.100 -0.071 0.000 0.999 322 G HN 0.699 nan 8.290 nan 0.000 0.548 323 D N 3.279 123.668 120.400 -0.018 0.000 2.489 323 D HA 0.274 4.914 4.640 -0.000 0.000 0.237 323 D C 1.205 177.494 176.300 -0.018 0.000 1.212 323 D CA 0.614 54.607 54.000 -0.012 0.000 1.058 323 D CB -0.671 40.132 40.800 0.005 0.000 1.098 323 D HN 0.492 nan 8.370 nan 0.000 0.509 324 E N 2.382 122.559 120.200 -0.039 0.000 1.976 324 E HA -0.239 4.111 4.350 -0.000 0.000 0.297 324 E C -0.114 176.473 176.600 -0.021 0.000 0.595 324 E CA 0.715 57.085 56.400 -0.049 0.000 1.082 324 E CB -0.368 29.303 29.700 -0.048 0.000 0.708 324 E HN 0.295 nan 8.360 nan 0.000 0.384 325 K N 2.291 122.684 120.400 -0.011 0.000 2.092 325 K HA 0.137 4.457 4.320 -0.000 0.000 0.252 325 K C 0.713 177.357 176.600 0.072 0.000 0.988 325 K CA -0.017 56.288 56.287 0.031 0.000 0.837 325 K CB -0.224 32.301 32.500 0.041 0.000 1.493 325 K HN 0.271 nan 8.250 nan 0.000 0.449 326 D N -0.218 120.252 120.400 0.117 0.000 2.311 326 D HA -0.103 4.537 4.640 -0.000 0.000 0.212 326 D C 0.404 176.880 176.300 0.294 0.000 0.972 326 D CA 0.577 54.700 54.000 0.204 0.000 0.887 326 D CB -0.025 40.860 40.800 0.142 0.000 0.915 326 D HN 0.189 nan 8.370 nan 0.000 0.497 327 S N -0.547 115.260 115.700 0.178 0.000 2.555 327 S HA 0.087 4.557 4.470 -0.000 0.000 0.293 327 S C -0.700 173.984 174.600 0.141 0.000 1.248 327 S CA -0.585 57.719 58.200 0.174 0.000 1.096 327 S CB -0.527 62.729 63.200 0.094 0.000 0.881 327 S HN 0.169 nan 8.310 nan 0.000 0.498 328 F N 6.076 126.062 119.950 0.060 0.000 2.426 328 F HA 0.345 4.872 4.527 -0.000 0.000 0.348 328 F C 0.777 176.635 175.800 0.096 0.000 1.124 328 F CA -1.033 57.009 58.000 0.069 0.000 1.008 328 F CB 0.889 39.932 39.000 0.073 0.000 1.139 328 F HN 0.765 nan 8.300 nan 0.000 0.452 329 Y N 3.220 123.502 120.300 -0.030 0.000 2.170 329 Y HA -0.374 4.176 4.550 -0.000 0.000 0.274 329 Y C 2.139 178.116 175.900 0.127 0.000 1.253 329 Y CA 2.156 60.222 58.100 -0.057 0.000 1.133 329 Y CB -0.609 37.802 38.460 -0.082 0.000 0.941 329 Y HN 0.700 nan 8.280 nan 0.000 0.518 330 G N -0.723 108.219 108.800 0.236 0.000 2.491 330 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.218 330 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.218 330 G C 1.368 176.327 174.900 0.098 0.000 1.180 330 G CA 1.223 46.411 45.100 0.147 0.000 0.774 330 G HN 0.495 nan 8.290 nan 0.000 0.562 331 D N -0.584 119.917 120.400 0.168 0.000 2.271 331 D HA -0.101 4.539 4.640 -0.000 0.000 0.207 331 D C 1.951 178.319 176.300 0.112 0.000 0.983 331 D CA 0.489 54.572 54.000 0.137 0.000 0.878 331 D CB -0.243 40.659 40.800 0.169 0.000 0.920 331 D HN 0.267 nan 8.370 nan 0.000 0.479 332 F N 0.235 120.108 119.950 -0.127 0.000 2.325 332 F HA 0.200 4.727 4.527 -0.000 0.000 0.299 332 F C 0.934 176.617 175.800 -0.196 0.000 1.090 332 F CA 0.354 58.248 58.000 -0.177 0.000 1.392 332 F CB -0.041 38.795 39.000 -0.272 0.000 1.053 332 F HN -0.091 nan 8.300 nan 0.000 0.521 333 I N 2.149 122.687 120.570 -0.054 0.000 2.396 333 I HA 0.151 4.321 4.170 -0.000 0.000 0.289 333 I C -1.811 174.280 176.117 -0.045 0.000 1.056 333 I CA -1.831 59.426 61.300 -0.071 0.000 1.365 333 I CB 0.411 38.364 38.000 -0.077 0.000 1.407 333 I HN -0.121 nan 8.210 nan 0.000 0.509 334 P HA 0.338 nan 4.420 nan 0.000 0.278 334 P C -1.168 176.107 177.300 -0.041 0.000 1.266 334 P CA -0.538 62.534 63.100 -0.047 0.000 0.807 334 P CB 0.774 32.441 31.700 -0.056 0.000 1.094 335 D N -1.209 119.167 120.400 -0.039 0.000 2.326 335 D HA 0.246 4.886 4.640 -0.000 0.000 0.251 335 D C 0.580 176.835 176.300 -0.074 0.000 1.023 335 D CA -0.296 53.677 54.000 -0.045 0.000 0.966 335 D CB 1.097 41.891 40.800 -0.010 0.000 1.156 335 D HN 0.241 nan 8.370 nan 0.000 0.494 336 E N -0.390 119.728 120.200 -0.136 0.000 2.583 336 E HA -0.013 4.337 4.350 -0.000 0.000 0.204 336 E C 1.547 178.075 176.600 -0.120 0.000 0.860 336 E CA 0.078 56.387 56.400 -0.151 0.000 1.473 336 E CB -0.110 29.462 29.700 -0.212 0.000 1.469 336 E HN 0.510 nan 8.360 nan 0.000 0.788 337 H N 1.917 120.991 119.070 0.006 0.000 2.253 337 H HA 0.006 4.562 4.556 -0.000 0.000 0.296 337 H C 1.015 176.346 175.328 0.005 0.000 1.074 337 H CA 0.753 56.805 56.048 0.007 0.000 1.263 337 H CB -0.549 29.218 29.762 0.008 0.000 1.363 337 H HN 0.030 nan 8.280 nan 0.000 0.489 338 L N 3.291 124.607 121.223 0.155 0.000 2.667 338 L HA -0.018 4.322 4.340 -0.000 0.000 0.278 338 L C -1.907 174.990 176.870 0.045 0.000 1.217 338 L CA -0.921 53.968 54.840 0.081 0.000 0.935 338 L CB -0.276 41.820 42.059 0.061 0.000 1.193 338 L HN -0.013 nan 8.230 nan 0.000 0.493 339 P HA 0.055 nan 4.420 nan 0.000 0.268 339 P C -0.351 176.958 177.300 0.016 0.000 1.541 339 P CA -0.363 62.751 63.100 0.024 0.000 1.093 339 P CB 0.460 32.175 31.700 0.024 0.000 1.551 340 S N 4.249 119.955 115.700 0.010 0.000 2.626 340 S HA -0.010 4.460 4.470 -0.000 0.000 0.303 340 S C -1.292 173.310 174.600 0.004 0.000 1.256 340 S CA -0.640 57.562 58.200 0.004 0.000 1.069 340 S CB -0.277 62.922 63.200 -0.003 0.000 0.807 340 S HN 0.266 nan 8.310 nan 0.000 0.500 341 P HA -0.371 nan 4.420 nan 0.000 0.239 341 P C 1.717 179.019 177.300 0.004 0.000 1.080 341 P CA 2.284 65.386 63.100 0.003 0.000 1.012 341 P CB -0.616 31.084 31.700 0.000 0.000 0.725 342 V N -2.890 117.026 119.914 0.003 0.000 2.287 342 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 342 V C 1.838 177.937 176.094 0.008 0.000 1.053 342 V CA 2.631 64.934 62.300 0.005 0.000 1.027 342 V CB -1.493 30.333 31.823 0.004 0.000 0.646 342 V HN 0.049 nan 8.190 nan 0.000 0.447 343 D N 1.411 121.816 120.400 0.010 0.000 2.144 343 D HA -0.068 4.572 4.640 -0.000 0.000 0.200 343 D C 2.357 178.665 176.300 0.013 0.000 0.978 343 D CA 1.865 55.873 54.000 0.013 0.000 0.833 343 D CB -0.403 40.406 40.800 0.015 0.000 0.961 343 D HN 0.619 nan 8.370 nan 0.000 0.470 344 A N 1.479 124.306 122.820 0.011 0.000 1.908 344 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 344 A C 2.388 179.977 177.584 0.008 0.000 1.181 344 A CA 2.357 54.400 52.037 0.010 0.000 0.627 344 A CB -0.772 18.233 19.000 0.008 0.000 0.818 344 A HN 0.247 nan 8.150 nan 0.000 0.445 345 A N -0.927 121.897 122.820 0.007 0.000 1.883 345 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 345 A C 2.325 179.913 177.584 0.007 0.000 1.186 345 A CA 2.465 54.505 52.037 0.006 0.000 0.624 345 A CB -1.446 17.556 19.000 0.005 0.000 0.822 345 A HN 0.454 nan 8.150 nan 0.000 0.444 346 T N -0.211 114.349 114.554 0.010 0.000 2.555 346 T HA -0.228 4.122 4.350 -0.000 0.000 0.264 346 T C 2.053 176.760 174.700 0.012 0.000 1.083 346 T CA 1.913 64.020 62.100 0.013 0.000 1.179 346 T CB -0.452 68.427 68.868 0.019 0.000 0.863 346 T HN 0.465 nan 8.240 nan 0.000 0.412 347 Q N 0.761 120.569 119.800 0.013 0.000 2.197 347 Q HA -0.132 4.208 4.340 -0.000 0.000 0.211 347 Q C 2.499 178.503 176.000 0.008 0.000 0.993 347 Q CA 1.705 57.515 55.803 0.012 0.000 0.883 347 Q CB -0.916 27.829 28.738 0.012 0.000 0.916 347 Q HN 0.519 nan 8.270 nan 0.000 0.418 348 S N -0.772 114.931 115.700 0.006 0.000 2.344 348 S HA -0.113 4.357 4.470 -0.000 0.000 0.217 348 S C 1.774 176.374 174.600 0.000 0.000 1.033 348 S CA 1.108 59.310 58.200 0.002 0.000 1.017 348 S CB -0.352 62.849 63.200 0.001 0.000 0.941 348 S HN 0.406 nan 8.310 nan 0.000 0.430 349 L N 0.640 121.862 121.223 -0.001 0.000 2.012 349 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 349 L C 2.628 179.495 176.870 -0.005 0.000 1.073 349 L CA 1.432 56.269 54.840 -0.005 0.000 0.748 349 L CB -0.578 41.478 42.059 -0.005 0.000 0.891 349 L HN 0.392 nan 8.230 nan 0.000 0.431 350 L N -0.620 120.603 121.223 -0.000 0.000 1.990 350 L HA -0.262 4.078 4.340 -0.000 0.000 0.213 350 L C 2.652 179.523 176.870 0.001 0.000 1.072 350 L CA 2.037 56.878 54.840 0.001 0.000 0.755 350 L CB -0.439 41.626 42.059 0.009 0.000 0.889 350 L HN 0.123 nan 8.230 nan 0.000 0.432 351 S N -0.586 115.115 115.700 0.003 0.000 2.353 351 S HA -0.218 4.252 4.470 -0.000 0.000 0.222 351 S C 1.778 176.378 174.600 -0.000 0.000 1.035 351 S CA 1.624 59.826 58.200 0.003 0.000 1.025 351 S CB -0.440 62.762 63.200 0.004 0.000 0.902 351 S HN 0.524 nan 8.310 nan 0.000 0.440 352 E N 0.566 120.764 120.200 -0.003 0.000 2.038 352 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 352 E C 2.259 178.853 176.600 -0.009 0.000 1.000 352 E CA 1.292 57.688 56.400 -0.006 0.000 0.803 352 E CB -0.190 29.505 29.700 -0.008 0.000 0.750 352 E HN 0.345 nan 8.360 nan 0.000 0.448 353 E N 0.754 120.947 120.200 -0.011 0.000 2.051 353 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 353 E C 2.129 178.724 176.600 -0.008 0.000 0.991 353 E CA 0.698 57.089 56.400 -0.015 0.000 0.799 353 E CB -0.162 29.526 29.700 -0.021 0.000 0.748 353 E HN 0.167 nan 8.360 nan 0.000 0.449 354 L N 0.301 121.522 121.223 -0.003 0.000 2.042 354 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 354 L C 2.500 179.375 176.870 0.008 0.000 1.076 354 L CA 1.487 56.330 54.840 0.005 0.000 0.749 354 L CB -0.345 41.717 42.059 0.005 0.000 0.893 354 L HN 0.210 nan 8.230 nan 0.000 0.432 355 E N 0.334 120.536 120.200 0.004 0.000 2.150 355 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 355 E C 2.086 178.687 176.600 0.002 0.000 0.985 355 E CA 0.908 57.310 56.400 0.004 0.000 0.814 355 E CB 0.200 29.901 29.700 0.001 0.000 0.752 355 E HN 0.345 nan 8.360 nan 0.000 0.466 356 K N -0.496 119.901 120.400 -0.004 0.000 2.217 356 K HA -0.037 4.283 4.320 -0.000 0.000 0.202 356 K C 1.809 178.405 176.600 -0.006 0.000 1.051 356 K CA 0.835 57.114 56.287 -0.013 0.000 0.952 356 K CB 0.160 32.644 32.500 -0.026 0.000 0.736 356 K HN 0.090 nan 8.250 nan 0.000 0.453 357 A N 0.912 123.743 122.820 0.017 0.000 2.095 357 A HA 0.043 4.363 4.320 -0.000 0.000 0.212 357 A C 1.885 179.510 177.584 0.068 0.000 1.162 357 A CA 0.174 52.251 52.037 0.066 0.000 0.753 357 A CB -0.163 18.891 19.000 0.089 0.000 0.840 357 A HN 0.237 nan 8.150 nan 0.000 0.468 358 L N -0.674 120.571 121.223 0.037 0.000 2.156 358 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 358 L C 2.444 179.331 176.870 0.028 0.000 1.095 358 L CA 1.681 56.540 54.840 0.030 0.000 0.770 358 L CB -0.061 42.009 42.059 0.019 0.000 0.914 358 L HN 0.397 nan 8.230 nan 0.000 0.439 359 S N -0.540 115.173 115.700 0.022 0.000 2.461 359 S HA -0.040 4.430 4.470 -0.000 0.000 0.228 359 S C 1.485 176.098 174.600 0.023 0.000 1.005 359 S CA 0.453 58.662 58.200 0.016 0.000 0.942 359 S CB -0.056 63.147 63.200 0.005 0.000 0.776 359 S HN 0.324 nan 8.310 nan 0.000 0.514 360 K N 1.382 121.805 120.400 0.038 0.000 2.469 360 K HA 0.366 4.686 4.320 -0.000 0.000 0.201 360 K C -0.096 176.559 176.600 0.090 0.000 1.028 360 K CA 0.038 56.360 56.287 0.058 0.000 1.170 360 K CB -0.277 32.254 32.500 0.052 0.000 0.874 360 K HN 0.422 nan 8.250 nan 0.000 0.507 361 L N -0.659 120.601 121.223 0.061 0.000 2.279 361 L HA 0.355 4.695 4.340 -0.000 0.000 0.262 361 L C 0.310 177.198 176.870 0.030 0.000 1.019 361 L CA -1.020 53.848 54.840 0.047 0.000 0.823 361 L CB 1.767 43.849 42.059 0.037 0.000 1.358 361 L HN -0.181 nan 8.230 nan 0.000 0.432 362 S N 0.116 115.829 115.700 0.022 0.000 2.545 362 S HA 0.049 4.519 4.470 -0.000 0.000 0.275 362 S C 0.952 175.560 174.600 0.014 0.000 1.299 362 S CA -0.598 57.611 58.200 0.016 0.000 1.048 362 S CB 0.768 63.976 63.200 0.013 0.000 0.938 362 S HN 0.719 nan 8.310 nan 0.000 0.496 363 E N 6.731 126.938 120.200 0.012 0.000 2.012 363 E HA -0.249 4.101 4.350 -0.000 0.000 0.197 363 E C 1.544 178.149 176.600 0.009 0.000 1.007 363 E CA 1.199 57.605 56.400 0.010 0.000 0.816 363 E CB -0.746 28.959 29.700 0.008 0.000 0.762 363 E HN 0.762 nan 8.360 nan 0.000 0.451 364 R N 0.627 121.132 120.500 0.007 0.000 2.344 364 R HA -0.243 4.097 4.340 -0.000 0.000 0.216 364 R C 2.149 178.453 176.300 0.006 0.000 1.089 364 R CA 2.600 58.704 56.100 0.006 0.000 0.804 364 R CB -0.609 29.694 30.300 0.005 0.000 0.929 364 R HN 0.245 nan 8.270 nan 0.000 0.393 365 E N -0.899 119.304 120.200 0.006 0.000 2.489 365 E HA 0.124 4.473 4.350 -0.000 0.000 0.193 365 E C 1.036 177.640 176.600 0.006 0.000 1.057 365 E CA 0.599 57.002 56.400 0.005 0.000 0.866 365 E CB 0.568 30.270 29.700 0.004 0.000 0.916 365 E HN 0.454 nan 8.360 nan 0.000 0.500 366 A N 0.188 123.012 122.820 0.008 0.000 1.924 366 A HA 0.007 4.327 4.320 -0.000 0.000 0.211 366 A C 1.832 179.422 177.584 0.010 0.000 1.198 366 A CA 0.583 52.626 52.037 0.009 0.000 0.657 366 A CB -0.014 18.994 19.000 0.013 0.000 0.852 366 A HN 0.120 nan 8.150 nan 0.000 0.454 367 M N -0.218 119.388 119.600 0.009 0.000 2.254 367 M HA -0.011 4.469 4.480 -0.000 0.000 0.265 367 M C 2.103 178.408 176.300 0.008 0.000 1.066 367 M CA 0.955 56.260 55.300 0.008 0.000 1.123 367 M CB -1.278 31.327 32.600 0.008 0.000 1.388 367 M HN 0.183 nan 8.290 nan 0.000 0.425 368 V N 1.153 121.071 119.914 0.007 0.000 2.233 368 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 368 V C 2.584 178.682 176.094 0.007 0.000 1.050 368 V CA 1.677 63.981 62.300 0.006 0.000 1.010 368 V CB -0.597 31.229 31.823 0.005 0.000 0.637 368 V HN 0.398 nan 8.190 nan 0.000 0.444 369 L N 0.153 121.380 121.223 0.007 0.000 2.156 369 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 369 L C 2.666 179.542 176.870 0.009 0.000 1.095 369 L CA 1.864 56.709 54.840 0.008 0.000 0.770 369 L CB -0.586 41.477 42.059 0.008 0.000 0.914 369 L HN 0.497 nan 8.230 nan 0.000 0.439 370 K N 0.538 120.944 120.400 0.010 0.000 2.097 370 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 370 K C 1.863 178.469 176.600 0.010 0.000 1.049 370 K CA 1.438 57.731 56.287 0.010 0.000 0.933 370 K CB -0.158 32.349 32.500 0.011 0.000 0.717 370 K HN 0.297 nan 8.250 nan 0.000 0.442 371 L N 0.081 121.310 121.223 0.009 0.000 2.202 371 L HA 0.090 4.430 4.340 -0.000 0.000 0.205 371 L C 2.770 179.645 176.870 0.008 0.000 1.083 371 L CA 0.400 55.245 54.840 0.008 0.000 0.790 371 L CB -0.182 41.881 42.059 0.007 0.000 0.942 371 L HN 0.148 nan 8.230 nan 0.000 0.452 372 R N 0.456 120.960 120.500 0.008 0.000 2.115 372 R HA -0.082 4.258 4.340 -0.000 0.000 0.226 372 R C 2.179 178.484 176.300 0.009 0.000 1.100 372 R CA 1.305 57.410 56.100 0.008 0.000 0.980 372 R CB 0.022 30.327 30.300 0.007 0.000 0.875 372 R HN 0.035 nan 8.270 nan 0.000 0.445 373 K N -1.369 119.037 120.400 0.010 0.000 2.044 373 K HA 0.177 4.497 4.320 -0.000 0.000 0.204 373 K C 1.740 178.347 176.600 0.012 0.000 1.045 373 K CA 1.564 57.858 56.287 0.012 0.000 0.951 373 K CB -0.483 32.025 32.500 0.013 0.000 0.738 373 K HN 0.312 nan 8.250 nan 0.000 0.443 374 G N -0.002 108.805 108.800 0.012 0.000 3.088 374 G HA2 0.059 4.019 3.960 -0.000 0.000 0.217 374 G HA3 0.059 4.019 3.960 -0.000 0.000 0.217 374 G C 1.204 176.110 174.900 0.011 0.000 1.159 374 G CA -0.072 45.036 45.100 0.013 0.000 0.760 374 G HN 0.110 nan 8.290 nan 0.000 0.550 375 L N -0.849 120.380 121.223 0.009 0.000 2.609 375 L HA 0.541 4.881 4.340 -0.000 0.000 0.230 375 L C 1.899 178.773 176.870 0.007 0.000 1.064 375 L CA 0.665 55.509 54.840 0.008 0.000 0.873 375 L CB 0.325 42.389 42.059 0.007 0.000 1.139 375 L HN 0.149 nan 8.230 nan 0.000 0.490 376 I N -2.052 118.522 120.570 0.008 0.000 3.623 376 I HA 0.267 4.437 4.170 -0.000 0.000 0.253 376 I C -0.609 175.512 176.117 0.008 0.000 1.144 376 I CA -0.109 61.196 61.300 0.007 0.000 1.461 376 I CB 0.847 38.851 38.000 0.006 0.000 1.575 376 I HN -0.022 nan 8.210 nan 0.000 0.445 377 D N 0.191 120.596 120.400 0.008 0.000 2.521 377 D HA 0.439 5.079 4.640 -0.000 0.000 0.195 377 D C -0.226 176.080 176.300 0.009 0.000 1.286 377 D CA 0.677 54.682 54.000 0.009 0.000 0.854 377 D CB 1.008 41.812 40.800 0.008 0.000 1.723 377 D HN 0.526 nan 8.370 nan 0.000 0.550 385 E N 0.494 120.697 120.200 0.004 0.000 2.021 385 E HA -0.035 4.315 4.350 -0.000 0.000 0.200 385 E C 2.554 179.155 176.600 0.003 0.000 1.015 385 E CA 3.343 59.745 56.400 0.003 0.000 0.824 385 E CB -1.295 28.406 29.700 0.003 0.000 0.762 385 E HN 1.833 nan 8.360 nan 0.000 0.454 386 V N 0.778 120.694 119.914 0.003 0.000 2.287 386 V HA 0.098 4.218 4.120 -0.000 0.000 0.248 386 V C 2.776 178.872 176.094 0.003 0.000 1.053 386 V CA 2.947 65.249 62.300 0.002 0.000 1.027 386 V CB -1.071 30.753 31.823 0.002 0.000 0.646 386 V HN 0.599 nan 8.190 nan 0.000 0.447 387 G N -1.384 107.417 108.800 0.003 0.000 3.026 387 G HA2 0.303 4.263 3.960 -0.000 0.000 0.208 387 G HA3 0.303 4.263 3.960 -0.000 0.000 0.208 387 G C 1.371 176.273 174.900 0.004 0.000 1.169 387 G CA 1.143 46.245 45.100 0.003 0.000 0.788 387 G HN 0.935 nan 8.290 nan 0.000 0.533 388 A N -0.026 122.796 122.820 0.004 0.000 1.911 388 A HA 0.571 4.891 4.320 -0.000 0.000 0.212 388 A C 1.276 178.862 177.584 0.004 0.000 1.189 388 A CA 0.820 52.860 52.037 0.004 0.000 0.639 388 A CB -0.432 18.570 19.000 0.005 0.000 0.839 388 A HN 0.637 nan 8.150 nan 0.000 0.449 389 F N -1.909 118.043 119.950 0.004 0.000 2.375 389 F HA 0.514 5.041 4.527 -0.000 0.000 0.333 389 F C 1.503 177.304 175.800 0.003 0.000 1.104 389 F CA -1.205 56.797 58.000 0.003 0.000 1.149 389 F CB -0.918 38.084 39.000 0.003 0.000 1.190 389 F HN 0.567 nan 8.300 nan 0.000 0.533 390 F N 1.047 120.999 119.950 0.003 0.000 1.991 390 F HA 0.196 4.723 4.527 -0.000 0.000 0.298 390 F C 2.182 177.984 175.800 0.003 0.000 1.225 390 F CA 2.564 60.566 58.000 0.003 0.000 1.187 390 F CB -1.199 37.803 39.000 0.003 0.000 0.954 390 F HN 0.906 nan 8.300 nan 0.000 0.510 391 G N -0.900 107.901 108.800 0.002 0.000 2.724 391 G HA2 0.353 4.313 3.960 -0.000 0.000 0.205 391 G HA3 0.353 4.313 3.960 -0.000 0.000 0.205 391 G C 0.456 175.357 174.900 0.002 0.000 1.112 391 G CA 0.707 45.808 45.100 0.002 0.000 0.793 391 G HN 0.606 nan 8.290 nan 0.000 0.526 392 V N 3.032 122.947 119.914 0.002 0.000 2.529 392 V HA 0.194 4.314 4.120 -0.000 0.000 0.292 392 V C 0.954 177.049 176.094 0.002 0.000 1.028 392 V CA -0.221 62.081 62.300 0.002 0.000 1.074 392 V CB 0.368 32.192 31.823 0.002 0.000 0.958 392 V HN 0.184 nan 8.190 nan 0.000 0.481 393 T N 5.289 119.844 114.554 0.001 0.000 2.640 393 T HA 0.082 4.432 4.350 -0.000 0.000 0.316 393 T C 1.579 176.280 174.700 0.001 0.000 1.036 393 T CA -0.288 61.812 62.100 0.001 0.000 1.009 393 T CB 0.323 69.192 68.868 0.001 0.000 1.017 393 T HN 0.656 nan 8.240 nan 0.000 0.530 394 R N 0.375 120.875 120.500 0.001 0.000 2.117 394 R HA -0.154 4.186 4.340 -0.000 0.000 0.243 394 R C 2.371 178.671 176.300 0.000 0.000 1.143 394 R CA 1.484 57.585 56.100 0.001 0.000 0.968 394 R CB -0.242 30.058 30.300 0.001 0.000 0.863 394 R HN 0.548 nan 8.270 nan 0.000 0.444 395 E N 0.795 120.995 120.200 -0.000 0.000 2.150 395 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 395 E C 1.683 178.283 176.600 -0.001 0.000 0.985 395 E CA 1.252 57.652 56.400 -0.001 0.000 0.814 395 E CB 0.081 29.781 29.700 -0.001 0.000 0.752 395 E HN 0.128 nan 8.360 nan 0.000 0.466 396 R N -0.395 120.105 120.500 -0.000 0.000 2.246 396 R HA 0.143 4.483 4.340 -0.000 0.000 0.199 396 R C 2.125 178.426 176.300 0.000 0.000 0.984 396 R CA 0.448 56.548 56.100 0.000 0.000 1.015 396 R CB 0.020 30.321 30.300 0.001 0.000 0.930 396 R HN 0.318 nan 8.270 nan 0.000 0.475 397 I N -0.014 120.557 120.570 0.001 0.000 2.141 397 I HA -0.214 3.956 4.170 -0.000 0.000 0.236 397 I C 2.605 178.722 176.117 0.000 0.000 1.071 397 I CA 1.017 62.318 61.300 0.001 0.000 1.345 397 I CB -0.365 37.636 38.000 0.002 0.000 1.066 397 I HN 0.024 nan 8.210 nan 0.000 0.406 398 R N 0.713 121.212 120.500 -0.000 0.000 2.170 398 R HA -0.247 4.093 4.340 -0.000 0.000 0.242 398 R C 2.307 178.605 176.300 -0.003 0.000 1.145 398 R CA 1.602 57.701 56.100 -0.001 0.000 0.984 398 R CB -0.153 30.146 30.300 -0.002 0.000 0.869 398 R HN 0.419 nan 8.270 nan 0.000 0.455 399 Q N 0.307 120.105 119.800 -0.003 0.000 1.942 399 Q HA -0.164 4.176 4.340 -0.000 0.000 0.203 399 Q C 2.001 177.998 176.000 -0.004 0.000 0.987 399 Q CA 2.053 57.853 55.803 -0.004 0.000 0.844 399 Q CB -0.075 28.661 28.738 -0.003 0.000 0.911 399 Q HN 0.396 nan 8.270 nan 0.000 0.423 400 I N 0.618 121.186 120.570 -0.003 0.000 2.439 400 I HA -0.179 3.990 4.170 -0.000 0.000 0.251 400 I C 2.528 178.643 176.117 -0.004 0.000 1.139 400 I CA 0.677 61.976 61.300 -0.002 0.000 1.438 400 I CB -0.454 37.546 38.000 0.000 0.000 1.085 400 I HN 0.395 nan 8.210 nan 0.000 0.427 401 E N 1.837 122.035 120.200 -0.002 0.000 2.051 401 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 401 E C 1.561 178.158 176.600 -0.005 0.000 0.991 401 E CA 1.491 57.889 56.400 -0.002 0.000 0.799 401 E CB -0.058 29.642 29.700 0.000 0.000 0.748 401 E HN 0.472 nan 8.360 nan 0.000 0.449 402 N N 0.020 118.716 118.700 -0.006 0.000 2.422 402 N HA -0.030 4.710 4.740 -0.000 0.000 0.181 402 N C 1.442 176.943 175.510 -0.015 0.000 1.080 402 N CA 0.358 53.402 53.050 -0.009 0.000 0.893 402 N CB 0.238 38.720 38.487 -0.008 0.000 0.973 402 N HN 0.059 nan 8.380 nan 0.000 0.456 403 K N 0.534 120.925 120.400 -0.015 0.000 2.276 403 K HA 0.262 4.582 4.320 -0.000 0.000 0.198 403 K C 1.655 178.239 176.600 -0.025 0.000 1.052 403 K CA 0.188 56.464 56.287 -0.020 0.000 0.984 403 K CB 0.166 32.657 32.500 -0.014 0.000 0.836 403 K HN 0.020 nan 8.250 nan 0.000 0.490 404 A N 1.108 123.915 122.820 -0.021 0.000 1.903 404 A HA -0.066 4.254 4.320 -0.000 0.000 0.213 404 A C 2.035 179.593 177.584 -0.044 0.000 1.185 404 A CA 0.771 52.792 52.037 -0.027 0.000 0.628 404 A CB -0.391 18.603 19.000 -0.011 0.000 0.830 404 A HN 0.181 nan 8.150 nan 0.000 0.446 405 L N -0.289 120.916 121.223 -0.029 0.000 2.131 405 L HA -0.023 4.317 4.340 -0.000 0.000 0.210 405 L C 2.204 179.051 176.870 -0.038 0.000 1.092 405 L CA 1.844 56.667 54.840 -0.028 0.000 0.759 405 L CB -0.604 41.448 42.059 -0.011 0.000 0.903 405 L HN 0.330 nan 8.230 nan 0.000 0.435 406 R N -0.966 119.512 120.500 -0.037 0.000 2.100 406 R HA -0.064 4.276 4.340 -0.000 0.000 0.220 406 R C 2.209 178.482 176.300 -0.046 0.000 1.091 406 R CA 0.874 56.956 56.100 -0.030 0.000 0.986 406 R CB -0.080 30.201 30.300 -0.031 0.000 0.888 406 R HN 0.153 nan 8.270 nan 0.000 0.444 407 K N 0.469 120.819 120.400 -0.083 0.000 2.148 407 K HA -0.091 4.229 4.320 -0.000 0.000 0.204 407 K C 1.725 178.082 176.600 -0.404 0.000 1.050 407 K CA 0.778 56.985 56.287 -0.134 0.000 0.942 407 K CB -0.068 32.376 32.500 -0.093 0.000 0.724 407 K HN 0.035 nan 8.250 nan 0.000 0.446 408 L N 1.068 122.082 121.223 -0.348 0.000 2.044 408 L HA -0.109 4.231 4.340 -0.000 0.000 0.205 408 L C 1.905 178.611 176.870 -0.273 0.000 1.075 408 L CA 1.867 56.451 54.840 -0.427 0.000 0.747 408 L CB -0.469 41.516 42.059 -0.124 0.000 0.903 408 L HN 0.172 nan 8.230 nan 0.000 0.435 409 K N -1.996 118.338 120.400 -0.110 0.000 2.147 409 K HA -0.248 4.072 4.320 -0.000 0.000 0.205 409 K C 2.031 178.647 176.600 0.028 0.000 1.049 409 K CA 2.057 58.331 56.287 -0.022 0.000 0.936 409 K CB -0.904 31.605 32.500 0.014 0.000 0.722 409 K HN 0.371 nan 8.250 nan 0.000 0.446 410 Y N 2.125 122.354 120.300 -0.117 0.000 2.397 410 Y HA -0.005 4.545 4.550 -0.000 0.000 0.292 410 Y C 2.051 177.958 175.900 0.011 0.000 1.115 410 Y CA 1.148 59.215 58.100 -0.055 0.000 1.208 410 Y CB -0.098 38.331 38.460 -0.052 0.000 1.046 410 Y HN 0.390 nan 8.280 nan 0.000 0.552 411 H N -2.759 116.281 119.070 -0.050 0.000 2.546 411 H HA 0.039 4.595 4.556 -0.000 0.000 0.277 411 H C 1.043 176.282 175.328 -0.148 0.000 1.004 411 H CA 0.783 56.758 56.048 -0.121 0.000 1.231 411 H CB 0.177 29.918 29.762 -0.034 0.000 1.382 411 H HN 0.214 nan 8.280 nan 0.000 0.580 412 E N 1.230 121.543 120.200 0.187 0.000 2.371 412 E HA 0.008 4.358 4.350 -0.000 0.000 0.194 412 E C 2.069 178.621 176.600 -0.080 0.000 1.012 412 E CA 0.236 56.675 56.400 0.064 0.000 0.860 412 E CB 0.381 30.122 29.700 0.069 0.000 0.811 412 E HN 0.439 nan 8.360 nan 0.000 0.502 413 S N 0.655 116.249 115.700 -0.177 0.000 2.406 413 S HA -0.017 4.453 4.470 -0.000 0.000 0.228 413 S C 1.832 176.259 174.600 -0.289 0.000 1.020 413 S CA 0.542 58.586 58.200 -0.259 0.000 0.965 413 S CB 0.182 63.130 63.200 -0.421 0.000 0.798 413 S HN 0.211 nan 8.310 nan 0.000 0.488 414 R N 1.018 121.321 120.500 -0.329 0.000 2.089 414 R HA 0.021 4.361 4.340 -0.000 0.000 0.222 414 R C 0.558 176.777 176.300 -0.134 0.000 1.151 414 R CA 1.156 57.118 56.100 -0.230 0.000 0.908 414 R CB -0.905 29.283 30.300 -0.186 0.000 0.813 414 R HN 0.136 nan 8.270 nan 0.000 0.440 415 T N 3.287 117.777 114.554 -0.106 0.000 3.455 415 T HA 0.133 4.483 4.350 -0.000 0.000 0.286 415 T C -0.147 174.505 174.700 -0.079 0.000 1.157 415 T CA -0.134 61.915 62.100 -0.085 0.000 1.090 415 T CB 0.050 68.866 68.868 -0.086 0.000 1.112 415 T HN 0.073 nan 8.240 nan 0.000 0.779 416 R N 3.207 123.659 120.500 -0.081 0.000 2.586 416 R HA 0.053 4.393 4.340 -0.000 0.000 0.346 416 R C 0.831 177.090 176.300 -0.069 0.000 1.044 416 R CA 0.380 56.432 56.100 -0.080 0.000 1.004 416 R CB 0.071 30.327 30.300 -0.073 0.000 0.968 416 R HN 0.638 nan 8.270 nan 0.000 0.438 417 K N 1.279 121.637 120.400 -0.071 0.000 2.474 417 K HA 0.101 4.421 4.320 -0.000 0.000 0.202 417 K C 1.040 177.595 176.600 -0.074 0.000 1.248 417 K CA 0.094 56.345 56.287 -0.061 0.000 0.946 417 K CB 0.501 32.970 32.500 -0.051 0.000 1.102 417 K HN 0.097 nan 8.250 nan 0.000 0.541 418 L N 0.322 121.485 121.223 -0.100 0.000 2.575 418 L HA 0.178 4.518 4.340 -0.000 0.000 0.228 418 L C 1.883 178.597 176.870 -0.260 0.000 1.075 418 L CA 0.518 55.271 54.840 -0.145 0.000 0.867 418 L CB -0.032 41.955 42.059 -0.122 0.000 1.097 418 L HN -0.062 nan 8.230 nan 0.000 0.485 419 R N 1.707 122.065 120.500 -0.236 0.000 2.122 419 R HA -0.187 4.153 4.340 -0.000 0.000 0.236 419 R C -0.093 175.968 176.300 -0.399 0.000 1.129 419 R CA 1.665 57.575 56.100 -0.317 0.000 0.925 419 R CB -1.228 28.977 30.300 -0.158 0.000 0.850 419 R HN 0.257 nan 8.270 nan 0.000 0.431 420 D N 1.087 121.387 120.400 -0.167 0.000 2.389 420 D HA -0.009 4.631 4.640 -0.000 0.000 0.278 420 D C -0.587 175.691 176.300 -0.036 0.000 1.398 420 D CA 0.310 54.287 54.000 -0.039 0.000 1.090 420 D CB -0.606 40.193 40.800 -0.002 0.000 1.108 420 D HN 0.127 nan 8.370 nan 0.000 0.532 421 F N 2.050 122.002 119.950 0.004 0.000 2.433 421 F HA -0.106 4.421 4.527 -0.000 0.000 0.398 421 F C 1.261 177.063 175.800 0.003 0.000 1.002 421 F CA -0.137 57.866 58.000 0.005 0.000 1.053 421 F CB -0.019 38.984 39.000 0.005 0.000 0.928 421 F HN 0.368 nan 8.300 nan 0.000 0.529 422 L N 1.209 122.497 121.223 0.110 0.000 2.549 422 L HA -0.108 4.232 4.340 -0.000 0.000 0.230 422 L C 0.724 177.648 176.870 0.090 0.000 1.162 422 L CA 1.193 56.077 54.840 0.073 0.000 0.834 422 L CB -0.709 41.370 42.059 0.034 0.000 0.947 422 L HN 0.597 nan 8.230 nan 0.000 0.452 423 D N 0.000 120.482 120.400 0.137 0.000 6.856 423 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 423 D CA 0.000 54.058 54.000 0.097 0.000 0.868 423 D CB 0.000 40.849 40.800 0.081 0.000 0.688 423 D HN 0.000 nan 8.370 nan 0.000 0.683