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 1qk2_1_B DATA FIRST_RESID 85 DATA SEQUENCE TATYSGNPFV GVTPWANAYY ASEVSSLAIP SLTGAMATAA AAVAKVPSFM DATA SEQUENCE WLDTLDKTPL MEQTLADIRT ANKNGGNYAG QFVVYDLPDR DcAALASNGE DATA SEQUENCE YSIADGGVAK YKNYIDTIRQ IVVEYSDIRT LLVIEPDSLA NLVTNLGTPK DATA SEQUENCE cANAQSAYLE CINYAVTQLN LPNVAMYLDA GHAGWLGWPA NQDPAAQLFA DATA SEQUENCE NVYKNASSPR ALRGLATNVA NYNGWNITSP PSYTQGNAVY NEKLYIHAIG DATA SEQUENCE PLLANHGWSN AFFITDQGRS GKQPTGQQQW GDWcNVIGTG FGIRPSANTG DATA SEQUENCE DSLLDSFVWV KPGGECDGTS DSSAPRFDSH cALPDALQPA PQAGAWFQAY DATA SEQUENCE FVQLLTNANP SFL 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 85 T HA 0.000 nan 4.350 nan 0.000 0.228 85 T C 0.000 174.715 174.700 0.026 0.000 1.109 85 T CA 0.000 62.107 62.100 0.012 0.000 1.349 85 T CB 0.000 68.876 68.868 0.013 0.000 0.612 86 A N 2.356 125.194 122.820 0.030 0.000 1.898 86 A HA 0.169 4.489 4.320 0.000 0.000 0.216 86 A C 1.647 179.293 177.584 0.104 0.000 1.181 86 A CA 1.692 53.758 52.037 0.048 0.000 0.620 86 A CB -0.823 18.202 19.000 0.040 0.000 0.819 86 A HN 1.006 nan 8.150 nan 0.000 0.442 87 T N -2.094 112.510 114.554 0.083 0.000 2.802 87 T HA 0.430 4.780 4.350 0.000 0.000 0.305 87 T C -0.241 174.556 174.700 0.162 0.000 1.053 87 T CA 0.418 62.572 62.100 0.090 0.000 1.058 87 T CB 0.451 69.310 68.868 -0.015 0.000 0.988 87 T HN 0.976 nan 8.240 nan 0.000 0.539 88 Y N -1.694 118.588 120.300 -0.030 0.000 2.705 88 Y HA 0.706 5.256 4.550 -0.000 0.000 0.332 88 Y C -1.029 174.855 175.900 -0.027 0.000 1.221 88 Y CA -1.238 56.844 58.100 -0.031 0.000 1.059 88 Y CB 0.900 39.337 38.460 -0.039 0.000 1.298 88 Y HN 0.963 nan 8.280 nan 0.000 0.459 89 S N 0.539 116.255 115.700 0.028 0.000 2.614 89 S HA 0.817 5.287 4.470 0.000 0.000 0.288 89 S C 0.029 174.686 174.600 0.095 0.000 1.137 89 S CA -0.186 57.989 58.200 -0.042 0.000 0.992 89 S CB 1.059 64.237 63.200 -0.037 0.000 1.026 89 S HN 2.526 nan 8.310 nan 0.000 0.486 90 G N 3.101 111.949 108.800 0.079 0.000 2.498 90 G HA2 -0.237 3.723 3.960 0.000 0.000 0.251 90 G HA3 -0.237 3.723 3.960 0.000 0.000 0.251 90 G C -0.307 174.624 174.900 0.052 0.000 1.170 90 G CA -0.107 45.002 45.100 0.015 0.000 0.944 90 G HN 1.123 nan 8.290 nan 0.000 0.567 91 N N 3.043 121.702 118.700 -0.068 0.000 2.427 91 N HA 0.244 4.984 4.740 0.000 0.000 0.269 91 N C -0.360 175.147 175.510 -0.005 0.000 1.235 91 N CA -0.985 52.039 53.050 -0.044 0.000 0.934 91 N CB 1.212 39.663 38.487 -0.060 0.000 1.121 91 N HN 0.284 nan 8.380 nan 0.000 0.480 92 P HA -0.074 nan 4.420 nan 0.000 0.230 92 P C 0.656 177.711 177.300 -0.407 0.000 1.158 92 P CA 0.916 63.655 63.100 -0.603 0.000 0.769 92 P CB 0.010 31.150 31.700 -0.934 0.000 0.807 93 F N -0.505 119.360 119.950 -0.142 0.000 2.743 93 F HA 0.052 4.579 4.527 -0.000 0.000 0.297 93 F C 1.389 177.140 175.800 -0.082 0.000 1.131 93 F CA 0.070 58.010 58.000 -0.099 0.000 1.426 93 F CB -0.436 38.516 39.000 -0.080 0.000 1.116 93 F HN -0.342 nan 8.300 nan 0.000 0.583 94 V N 0.361 120.318 119.914 0.072 0.000 2.583 94 V HA 0.438 4.558 4.120 0.000 0.000 0.287 94 V C 1.129 177.226 176.094 0.005 0.000 1.051 94 V CA 0.382 62.703 62.300 0.035 0.000 1.010 94 V CB 0.483 32.320 31.823 0.024 0.000 0.988 94 V HN 0.535 nan 8.190 nan 0.000 0.478 95 G N 3.557 112.357 108.800 -0.000 0.000 2.176 95 G HA2 -0.143 3.817 3.960 0.000 0.000 0.253 95 G HA3 -0.143 3.817 3.960 0.000 0.000 0.253 95 G C -0.015 174.864 174.900 -0.035 0.000 0.979 95 G CA 0.289 45.381 45.100 -0.014 0.000 0.641 95 G HN 1.526 nan 8.290 nan 0.000 0.530 96 V N -4.054 115.837 119.914 -0.040 0.000 3.167 96 V HA 0.982 5.102 4.120 0.000 0.000 0.310 96 V C -0.224 175.843 176.094 -0.045 0.000 1.207 96 V CA -0.372 61.891 62.300 -0.062 0.000 1.059 96 V CB 1.925 33.699 31.823 -0.082 0.000 1.079 96 V HN 0.515 nan 8.190 nan 0.000 0.446 97 T N 3.050 117.570 114.554 -0.056 0.000 2.890 97 T HA 0.524 4.874 4.350 0.000 0.000 0.295 97 T C -2.986 171.802 174.700 0.147 0.000 0.993 97 T CA -0.903 61.195 62.100 -0.003 0.000 0.979 97 T CB 1.734 70.508 68.868 -0.157 0.000 0.967 97 T HN 0.809 nan 8.240 nan 0.000 0.441 98 P HA -0.022 nan 4.420 nan 0.000 0.264 98 P C -0.264 177.165 177.300 0.216 0.000 1.193 98 P CA -0.456 62.712 63.100 0.112 0.000 0.763 98 P CB 0.831 32.567 31.700 0.059 0.000 0.810 99 W N 4.415 125.702 121.300 -0.021 0.000 2.311 99 W HA 0.378 5.038 4.660 0.000 0.000 0.310 99 W C -0.906 175.525 176.519 -0.146 0.000 1.274 99 W CA -0.539 56.744 57.345 -0.104 0.000 1.215 99 W CB 0.945 30.307 29.460 -0.164 0.000 1.227 99 W HN 0.372 nan 8.180 nan 0.000 0.523 100 A N 5.959 128.375 122.820 -0.674 0.000 2.302 100 A HA 0.205 4.525 4.320 0.000 0.000 0.295 100 A C -0.016 177.115 177.584 -0.755 0.000 1.235 100 A CA -0.519 51.209 52.037 -0.515 0.000 0.876 100 A CB -0.192 18.559 19.000 -0.415 0.000 1.133 100 A HN 0.728 nan 8.150 nan 0.000 0.533 101 N N 1.939 120.505 118.700 -0.223 0.000 2.467 101 N HA 0.396 5.136 4.740 0.000 0.000 0.262 101 N C 0.850 176.409 175.510 0.082 0.000 1.234 101 N CA 0.110 53.194 53.050 0.058 0.000 0.952 101 N CB 1.014 39.656 38.487 0.258 0.000 1.158 101 N HN 0.422 nan 8.380 nan 0.000 0.463 102 A N 0.317 123.250 122.820 0.189 0.000 2.066 102 A HA -0.104 4.216 4.320 0.000 0.000 0.218 102 A C 1.783 179.454 177.584 0.144 0.000 1.157 102 A CA 0.616 52.728 52.037 0.126 0.000 0.670 102 A CB -1.205 17.887 19.000 0.154 0.000 0.804 102 A HN 0.812 nan 8.150 nan 0.000 0.453 103 Y N -1.172 119.195 120.300 0.112 0.000 2.089 103 Y HA -0.276 4.274 4.550 0.000 0.000 0.282 103 Y C 2.252 178.206 175.900 0.090 0.000 1.139 103 Y CA 2.367 60.532 58.100 0.109 0.000 1.123 103 Y CB -0.619 37.948 38.460 0.179 0.000 0.980 103 Y HN 0.400 nan 8.280 nan 0.000 0.493 104 Y N 0.438 120.876 120.300 0.231 0.000 2.181 104 Y HA -0.197 4.353 4.550 -0.000 0.000 0.288 104 Y C 2.434 178.292 175.900 -0.071 0.000 1.146 104 Y CA 1.523 59.695 58.100 0.121 0.000 1.164 104 Y CB -0.922 37.683 38.460 0.241 0.000 0.982 104 Y HN 0.203 nan 8.280 nan 0.000 0.515 105 A N -1.075 121.728 122.820 -0.029 0.000 1.940 105 A HA -0.236 4.084 4.320 0.000 0.000 0.219 105 A C 2.509 179.916 177.584 -0.295 0.000 1.176 105 A CA 2.020 53.958 52.037 -0.166 0.000 0.631 105 A CB -1.358 17.588 19.000 -0.090 0.000 0.814 105 A HN 0.516 nan 8.150 nan 0.000 0.446 106 S N -0.496 115.037 115.700 -0.278 0.000 2.355 106 S HA -0.196 4.274 4.470 0.000 0.000 0.222 106 S C 1.884 176.174 174.600 -0.517 0.000 1.031 106 S CA 1.602 59.605 58.200 -0.328 0.000 0.993 106 S CB -0.405 62.631 63.200 -0.274 0.000 0.859 106 S HN 0.668 nan 8.310 nan 0.000 0.453 107 E N 0.178 119.952 120.200 -0.709 0.000 2.058 107 E HA -0.131 4.219 4.350 0.000 0.000 0.194 107 E C 2.178 177.941 176.600 -1.395 0.000 0.997 107 E CA 1.633 57.368 56.400 -1.108 0.000 0.801 107 E CB -0.333 28.618 29.700 -1.248 0.000 0.746 107 E HN 0.405 nan 8.360 nan 0.000 0.450 108 V N 0.988 120.186 119.914 -1.193 0.000 2.261 108 V HA -0.245 3.875 4.120 0.000 0.000 0.246 108 V C 2.300 178.048 176.094 -0.576 0.000 1.047 108 V CA 2.022 63.757 62.300 -0.942 0.000 1.015 108 V CB -0.461 30.975 31.823 -0.645 0.000 0.642 108 V HN 0.190 nan 8.190 nan 0.000 0.446 109 S N -0.238 115.205 115.700 -0.428 0.000 2.402 109 S HA -0.120 4.350 4.470 0.000 0.000 0.229 109 S C 2.073 176.517 174.600 -0.261 0.000 1.021 109 S CA 1.570 59.606 58.200 -0.274 0.000 0.974 109 S CB -0.096 62.980 63.200 -0.207 0.000 0.800 109 S HN 0.582 nan 8.310 nan 0.000 0.484 110 S N 0.386 115.885 115.700 -0.334 0.000 2.497 110 S HA 0.349 4.819 4.470 0.000 0.000 0.218 110 S C 1.365 175.785 174.600 -0.300 0.000 1.023 110 S CA 0.064 58.100 58.200 -0.273 0.000 0.913 110 S CB 0.176 63.226 63.200 -0.250 0.000 0.800 110 S HN 0.326 nan 8.310 nan 0.000 0.505 111 L N -0.202 120.737 121.223 -0.474 0.000 2.642 111 L HA 0.416 4.756 4.340 0.000 0.000 0.233 111 L C 2.100 178.792 176.870 -0.297 0.000 1.077 111 L CA 0.515 55.087 54.840 -0.446 0.000 0.879 111 L CB -0.142 41.453 42.059 -0.774 0.000 1.151 111 L HN 0.270 nan 8.230 nan 0.000 0.495 112 A N 0.392 122.988 122.820 -0.373 0.000 1.938 112 A HA 0.147 4.467 4.320 0.000 0.000 0.207 112 A C 2.026 179.594 177.584 -0.026 0.000 1.292 112 A CA 0.163 52.134 52.037 -0.110 0.000 0.700 112 A CB -0.254 18.538 19.000 -0.348 0.000 0.947 112 A HN 0.117 nan 8.150 nan 0.000 0.476 113 I N 0.629 121.145 120.570 -0.091 0.000 2.194 113 I HA -0.191 3.979 4.170 0.000 0.000 0.246 113 I C -0.688 175.424 176.117 -0.008 0.000 1.093 113 I CA 1.595 62.881 61.300 -0.023 0.000 1.355 113 I CB -1.219 36.748 38.000 -0.055 0.000 1.046 113 I HN 0.206 nan 8.210 nan 0.000 0.413 114 P HA -0.128 nan 4.420 nan 0.000 0.217 114 P C 1.424 178.731 177.300 0.012 0.000 1.148 114 P CA 1.382 64.471 63.100 -0.019 0.000 0.828 114 P CB 0.024 31.701 31.700 -0.038 0.000 0.783 115 S N -1.476 114.244 115.700 0.033 0.000 2.593 115 S HA 0.143 4.613 4.470 0.000 0.000 0.217 115 S C 0.752 175.395 174.600 0.072 0.000 0.966 115 S CA 0.254 58.489 58.200 0.059 0.000 0.914 115 S CB -0.399 62.854 63.200 0.089 0.000 0.776 115 S HN 0.038 nan 8.310 nan 0.000 0.523 116 L N 0.915 122.180 121.223 0.070 0.000 2.286 116 L HA 0.657 4.997 4.340 0.000 0.000 0.265 116 L C 0.240 177.142 176.870 0.054 0.000 1.012 116 L CA -0.703 54.184 54.840 0.078 0.000 0.818 116 L CB 1.960 44.088 42.059 0.115 0.000 1.337 116 L HN 0.063 nan 8.230 nan 0.000 0.438 117 T N -2.752 111.833 114.554 0.052 0.000 2.843 117 T HA 0.660 5.010 4.350 0.000 0.000 0.302 117 T C 0.254 174.978 174.700 0.040 0.000 1.232 117 T CA -0.113 62.011 62.100 0.039 0.000 1.009 117 T CB 1.504 70.391 68.868 0.031 0.000 1.254 117 T HN 1.066 nan 8.240 nan 0.000 0.504 118 G N 1.358 110.178 108.800 0.033 0.000 2.661 118 G HA2 -0.082 3.878 3.960 0.000 0.000 0.327 118 G HA3 -0.082 3.878 3.960 0.000 0.000 0.327 118 G C 1.377 176.302 174.900 0.041 0.000 1.320 118 G CA 1.631 46.750 45.100 0.033 0.000 0.997 118 G HN 1.936 nan 8.290 nan 0.000 0.543 119 A N -1.833 121.012 122.820 0.042 0.000 1.892 119 A HA -0.112 4.208 4.320 0.000 0.000 0.218 119 A C 2.657 180.280 177.584 0.065 0.000 1.188 119 A CA 3.606 55.674 52.037 0.051 0.000 0.631 119 A CB -0.421 18.607 19.000 0.046 0.000 0.822 119 A HN 0.667 nan 8.150 nan 0.000 0.447 120 M N -0.632 119.006 119.600 0.064 0.000 2.080 120 M HA -0.153 4.327 4.480 0.000 0.000 0.260 120 M C 2.574 178.933 176.300 0.098 0.000 1.068 120 M CA 1.696 57.044 55.300 0.080 0.000 1.109 120 M CB -1.630 31.015 32.600 0.075 0.000 1.342 120 M HN 0.510 nan 8.290 nan 0.000 0.405 121 A N -0.285 122.584 122.820 0.082 0.000 1.883 121 A HA -0.179 4.141 4.320 0.000 0.000 0.217 121 A C 2.335 179.961 177.584 0.070 0.000 1.186 121 A CA 2.517 54.600 52.037 0.078 0.000 0.624 121 A CB -1.227 17.804 19.000 0.051 0.000 0.822 121 A HN 0.500 nan 8.150 nan 0.000 0.444 122 T N 0.028 114.619 114.554 0.061 0.000 2.777 122 T HA 0.023 4.373 4.350 0.000 0.000 0.266 122 T C 2.220 176.964 174.700 0.073 0.000 1.040 122 T CA 1.532 63.666 62.100 0.057 0.000 1.141 122 T CB -0.436 68.463 68.868 0.053 0.000 0.868 122 T HN 0.611 nan 8.240 nan 0.000 0.444 123 A N 1.482 124.358 122.820 0.093 0.000 1.902 123 A HA 0.127 4.447 4.320 0.000 0.000 0.217 123 A C 2.650 180.252 177.584 0.030 0.000 1.181 123 A CA 1.865 53.971 52.037 0.115 0.000 0.623 123 A CB -1.133 17.960 19.000 0.155 0.000 0.818 123 A HN 0.501 nan 8.150 nan 0.000 0.443 124 A N -0.005 122.870 122.820 0.092 0.000 1.908 124 A HA 0.072 4.393 4.320 0.000 0.000 0.218 124 A C 2.511 180.146 177.584 0.085 0.000 1.181 124 A CA 2.320 54.477 52.037 0.200 0.000 0.627 124 A CB -1.090 18.111 19.000 0.335 0.000 0.818 124 A HN 1.159 nan 8.150 nan 0.000 0.445 125 A N -0.336 122.507 122.820 0.038 0.000 1.940 125 A HA 0.122 4.442 4.320 0.000 0.000 0.219 125 A C 2.454 180.029 177.584 -0.015 0.000 1.176 125 A CA 2.158 54.194 52.037 -0.003 0.000 0.631 125 A CB -0.885 18.116 19.000 0.001 0.000 0.814 125 A HN 1.102 nan 8.150 nan 0.000 0.446 126 A N -0.661 122.155 122.820 -0.006 0.000 1.968 126 A HA 0.090 4.410 4.320 0.000 0.000 0.217 126 A C 2.148 179.688 177.584 -0.073 0.000 1.169 126 A CA 1.476 53.525 52.037 0.020 0.000 0.638 126 A CB -0.748 18.351 19.000 0.166 0.000 0.812 126 A HN 0.386 nan 8.150 nan 0.000 0.446 127 V N 0.060 119.780 119.914 -0.324 0.000 2.407 127 V HA -0.257 3.863 4.120 0.000 0.000 0.248 127 V C 2.941 179.042 176.094 0.011 0.000 1.055 127 V CA 1.755 63.789 62.300 -0.443 0.000 1.049 127 V CB -1.224 30.278 31.823 -0.536 0.000 0.662 127 V HN 0.585 nan 8.190 nan 0.000 0.455 128 A N -0.356 122.494 122.820 0.051 0.000 2.125 128 A HA -0.185 4.135 4.320 0.000 0.000 0.219 128 A C 2.156 179.763 177.584 0.039 0.000 1.156 128 A CA 1.485 53.581 52.037 0.099 0.000 0.671 128 A CB -0.364 18.607 19.000 -0.049 0.000 0.794 128 A HN 0.602 nan 8.150 nan 0.000 0.459 129 K N -0.517 119.868 120.400 -0.024 0.000 2.404 129 K HA 0.192 4.512 4.320 0.000 0.000 0.194 129 K C -0.385 176.147 176.600 -0.114 0.000 1.023 129 K CA -0.083 56.154 56.287 -0.084 0.000 1.094 129 K CB 0.483 32.945 32.500 -0.064 0.000 0.841 129 K HN 0.264 nan 8.250 nan 0.000 0.523 130 V N 4.839 124.682 119.914 -0.118 0.000 2.461 130 V HA 0.103 4.223 4.120 0.000 0.000 0.275 130 V C -2.058 173.894 176.094 -0.238 0.000 1.047 130 V CA -1.919 60.212 62.300 -0.281 0.000 0.955 130 V CB 0.662 32.142 31.823 -0.570 0.000 0.988 130 V HN 0.110 nan 8.190 nan 0.000 0.471 131 P HA 0.183 nan 4.420 nan 0.000 0.271 131 P C -0.533 176.729 177.300 -0.063 0.000 1.226 131 P CA 0.088 63.098 63.100 -0.151 0.000 0.765 131 P CB 0.979 32.608 31.700 -0.119 0.000 0.835 132 S N 2.705 118.411 115.700 0.011 0.000 2.570 132 S HA 0.605 5.075 4.470 0.000 0.000 0.286 132 S C -0.344 174.361 174.600 0.174 0.000 1.099 132 S CA -0.778 57.542 58.200 0.200 0.000 0.913 132 S CB 0.712 63.984 63.200 0.121 0.000 1.085 132 S HN 0.111 nan 8.310 nan 0.000 0.480 133 F N 1.668 121.686 119.950 0.113 0.000 2.506 133 F HA 0.330 4.857 4.527 -0.000 0.000 0.351 133 F C 0.733 176.629 175.800 0.160 0.000 1.136 133 F CA -0.534 57.487 58.000 0.035 0.000 1.298 133 F CB 0.705 39.678 39.000 -0.045 0.000 1.145 133 F HN 0.588 nan 8.300 nan 0.000 0.593 134 M N 3.986 123.692 119.600 0.176 0.000 2.113 134 M HA 0.309 4.789 4.480 0.000 0.000 0.352 134 M C -1.700 174.837 176.300 0.396 0.000 1.170 134 M CA -0.500 54.987 55.300 0.312 0.000 1.053 134 M CB 0.621 33.367 32.600 0.244 0.000 1.601 134 M HN 0.509 nan 8.290 nan 0.000 0.459 135 W N 6.178 127.598 121.300 0.201 0.000 2.322 135 W HA 0.357 5.017 4.660 -0.000 0.000 0.307 135 W C -0.708 175.940 176.519 0.214 0.000 1.220 135 W CA -0.399 57.080 57.345 0.223 0.000 1.210 135 W CB 0.413 29.983 29.460 0.184 0.000 1.223 135 W HN 0.536 nan 8.180 nan 0.000 0.511 136 L N 5.209 126.685 121.223 0.422 0.000 2.783 136 L HA 0.097 4.437 4.340 0.000 0.000 0.235 136 L C 1.264 178.398 176.870 0.440 0.000 1.260 136 L CA -0.199 54.859 54.840 0.363 0.000 1.184 136 L CB -0.247 41.989 42.059 0.295 0.000 1.472 136 L HN 0.505 nan 8.230 nan 0.000 0.426 137 D N -0.536 120.117 120.400 0.420 0.000 2.363 137 D HA -0.050 4.590 4.640 0.000 0.000 0.226 137 D C 0.531 176.898 176.300 0.111 0.000 1.020 137 D CA 0.369 54.583 54.000 0.356 0.000 0.892 137 D CB 0.214 41.285 40.800 0.452 0.000 0.900 137 D HN 0.426 nan 8.370 nan 0.000 0.531 138 T N -3.708 110.922 114.554 0.126 0.000 2.853 138 T HA 0.296 4.646 4.350 0.000 0.000 0.311 138 T C 0.516 175.313 174.700 0.162 0.000 1.307 138 T CA -0.898 61.213 62.100 0.018 0.000 1.019 138 T CB 1.521 70.394 68.868 0.009 0.000 1.264 138 T HN -0.114 nan 8.240 nan 0.000 0.497 139 L N 0.782 122.099 121.223 0.157 0.000 2.131 139 L HA 0.088 4.428 4.340 0.000 0.000 0.210 139 L C 1.785 178.761 176.870 0.176 0.000 1.092 139 L CA 1.895 56.918 54.840 0.305 0.000 0.759 139 L CB -0.874 41.377 42.059 0.320 0.000 0.903 139 L HN 0.771 nan 8.230 nan 0.000 0.435 140 D N -0.467 120.003 120.400 0.116 0.000 2.384 140 D HA -0.124 4.516 4.640 0.000 0.000 0.222 140 D C 1.670 178.023 176.300 0.088 0.000 0.976 140 D CA 0.476 54.529 54.000 0.089 0.000 0.915 140 D CB 0.190 41.032 40.800 0.071 0.000 0.896 140 D HN 0.337 nan 8.370 nan 0.000 0.523 141 K N -0.059 120.406 120.400 0.108 0.000 2.356 141 K HA 0.002 4.322 4.320 0.000 0.000 0.195 141 K C 2.032 178.663 176.600 0.052 0.000 1.037 141 K CA 0.379 56.719 56.287 0.089 0.000 1.014 141 K CB -0.136 32.441 32.500 0.128 0.000 0.815 141 K HN 0.244 nan 8.250 nan 0.000 0.507 142 T N -0.543 114.039 114.554 0.047 0.000 2.803 142 T HA -0.078 4.272 4.350 0.000 0.000 0.269 142 T C -1.156 173.518 174.700 -0.044 0.000 1.052 142 T CA 0.649 62.728 62.100 -0.034 0.000 1.136 142 T CB -1.133 67.707 68.868 -0.047 0.000 0.864 142 T HN 0.018 nan 8.240 nan 0.000 0.467 143 P HA 0.083 nan 4.420 nan 0.000 0.221 143 P C 1.593 178.894 177.300 0.002 0.000 1.150 143 P CA 0.288 63.392 63.100 0.005 0.000 0.800 143 P CB -0.175 31.543 31.700 0.030 0.000 0.787 144 L N -1.228 120.003 121.223 0.013 0.000 2.156 144 L HA 0.012 4.352 4.340 0.000 0.000 0.208 144 L C 2.198 179.076 176.870 0.013 0.000 1.095 144 L CA 1.598 56.459 54.840 0.035 0.000 0.770 144 L CB -1.014 41.066 42.059 0.035 0.000 0.914 144 L HN -0.087 nan 8.230 nan 0.000 0.439 145 M N -0.995 118.560 119.600 -0.075 0.000 2.132 145 M HA -0.229 4.251 4.480 0.000 0.000 0.263 145 M C 2.171 178.299 176.300 -0.288 0.000 1.065 145 M CA 2.052 57.193 55.300 -0.265 0.000 1.122 145 M CB -0.184 32.085 32.600 -0.552 0.000 1.365 145 M HN 0.408 nan 8.290 nan 0.000 0.411 146 E N -0.045 120.028 120.200 -0.212 0.000 2.077 146 E HA -0.251 4.099 4.350 0.000 0.000 0.193 146 E C 1.924 178.412 176.600 -0.186 0.000 0.989 146 E CA 1.618 57.898 56.400 -0.200 0.000 0.800 146 E CB -0.057 29.616 29.700 -0.045 0.000 0.746 146 E HN 0.682 nan 8.360 nan 0.000 0.452 147 Q N -0.473 119.281 119.800 -0.076 0.000 2.170 147 Q HA -0.118 4.222 4.340 0.000 0.000 0.203 147 Q C 2.142 178.110 176.000 -0.053 0.000 0.976 147 Q CA 1.776 57.560 55.803 -0.030 0.000 0.858 147 Q CB 0.035 28.794 28.738 0.034 0.000 0.907 147 Q HN 0.261 nan 8.270 nan 0.000 0.433 148 T N 1.238 115.773 114.554 -0.031 0.000 2.812 148 T HA -0.043 4.307 4.350 0.000 0.000 0.264 148 T C 1.826 176.385 174.700 -0.234 0.000 1.042 148 T CA 0.732 62.835 62.100 0.005 0.000 1.140 148 T CB -0.089 68.926 68.868 0.244 0.000 0.870 148 T HN 0.162 nan 8.240 nan 0.000 0.445 149 L N 0.713 121.725 121.223 -0.352 0.000 2.201 149 L HA 0.005 4.345 4.340 0.000 0.000 0.212 149 L C 2.942 179.426 176.870 -0.644 0.000 1.105 149 L CA 0.797 55.262 54.840 -0.625 0.000 0.775 149 L CB -0.561 40.851 42.059 -1.079 0.000 0.913 149 L HN 0.235 nan 8.230 nan 0.000 0.440 150 A N -0.026 122.512 122.820 -0.470 0.000 1.877 150 A HA -0.224 4.096 4.320 0.000 0.000 0.216 150 A C 1.918 179.403 177.584 -0.164 0.000 1.186 150 A CA 1.908 53.859 52.037 -0.142 0.000 0.620 150 A CB -0.473 18.514 19.000 -0.023 0.000 0.822 150 A HN 0.310 nan 8.150 nan 0.000 0.443 151 D N 0.118 120.376 120.400 -0.236 0.000 2.123 151 D HA -0.130 4.510 4.640 0.000 0.000 0.196 151 D C 1.837 177.778 176.300 -0.599 0.000 0.992 151 D CA 1.227 55.054 54.000 -0.289 0.000 0.833 151 D CB -0.354 40.339 40.800 -0.177 0.000 0.954 151 D HN 0.531 nan 8.370 nan 0.000 0.455 152 I N 0.295 120.359 120.570 -0.844 0.000 2.226 152 I HA -0.242 3.928 4.170 0.000 0.000 0.245 152 I C 2.547 178.460 176.117 -0.340 0.000 1.100 152 I CA 0.812 61.601 61.300 -0.852 0.000 1.374 152 I CB -0.164 37.416 38.000 -0.701 0.000 1.057 152 I HN -0.079 nan 8.210 nan 0.000 0.413 153 R N 0.632 121.016 120.500 -0.194 0.000 2.091 153 R HA -0.163 4.177 4.340 0.000 0.000 0.238 153 R C 2.269 178.549 176.300 -0.033 0.000 1.136 153 R CA 2.161 58.241 56.100 -0.033 0.000 0.959 153 R CB -0.334 30.028 30.300 0.103 0.000 0.856 153 R HN 0.229 nan 8.270 nan 0.000 0.437 154 T N 0.289 114.807 114.554 -0.060 0.000 2.737 154 T HA -0.082 4.268 4.350 0.000 0.000 0.265 154 T C 1.805 176.502 174.700 -0.005 0.000 1.038 154 T CA 1.322 63.408 62.100 -0.023 0.000 1.144 154 T CB -0.404 68.452 68.868 -0.019 0.000 0.866 154 T HN 0.468 nan 8.240 nan 0.000 0.434 155 A N 2.345 125.135 122.820 -0.049 0.000 1.917 155 A HA -0.190 4.130 4.320 0.000 0.000 0.219 155 A C 2.189 179.861 177.584 0.148 0.000 1.182 155 A CA 1.770 53.849 52.037 0.070 0.000 0.633 155 A CB -0.645 18.360 19.000 0.007 0.000 0.819 155 A HN 0.396 nan 8.150 nan 0.000 0.448 156 N N -0.623 118.132 118.700 0.091 0.000 2.354 156 N HA -0.075 4.665 4.740 0.000 0.000 0.179 156 N C 1.548 177.089 175.510 0.051 0.000 1.021 156 N CA 1.343 54.445 53.050 0.086 0.000 0.887 156 N CB -0.278 38.239 38.487 0.050 0.000 0.974 156 N HN 0.678 nan 8.380 nan 0.000 0.437 157 K N 0.808 121.230 120.400 0.037 0.000 2.217 157 K HA 0.097 4.417 4.320 0.000 0.000 0.202 157 K C 0.542 177.164 176.600 0.036 0.000 1.051 157 K CA 0.847 57.151 56.287 0.028 0.000 0.952 157 K CB 0.021 32.533 32.500 0.020 0.000 0.736 157 K HN 0.233 nan 8.250 nan 0.000 0.453 158 N N -0.473 118.259 118.700 0.054 0.000 2.313 158 N HA 0.053 4.793 4.740 0.000 0.000 0.207 158 N C -0.078 175.472 175.510 0.066 0.000 1.141 158 N CA 0.296 53.381 53.050 0.059 0.000 0.830 158 N CB 0.827 39.358 38.487 0.073 0.000 1.008 158 N HN 0.350 nan 8.380 nan 0.000 0.481 159 G N 0.173 109.009 108.800 0.059 0.000 2.131 159 G HA2 -0.173 3.787 3.960 0.000 0.000 0.201 159 G HA3 -0.173 3.787 3.960 0.000 0.000 0.201 159 G C 0.232 175.165 174.900 0.055 0.000 1.000 159 G CA -0.342 44.787 45.100 0.048 0.000 0.680 159 G HN 0.452 nan 8.290 nan 0.000 0.514 160 G N -0.680 108.176 108.800 0.094 0.000 2.511 160 G HA2 0.541 4.501 3.960 0.000 0.000 0.316 160 G HA3 0.541 4.501 3.960 0.000 0.000 0.316 160 G C 0.061 174.940 174.900 -0.034 0.000 1.210 160 G CA -0.006 45.151 45.100 0.096 0.000 0.969 160 G HN 0.776 nan 8.290 nan 0.000 0.492 161 N N -1.389 117.161 118.700 -0.251 0.000 2.622 161 N HA 0.187 4.927 4.740 0.000 0.000 0.293 161 N C -1.471 173.890 175.510 -0.248 0.000 1.788 161 N CA -0.473 52.459 53.050 -0.196 0.000 0.860 161 N CB 0.046 38.424 38.487 -0.182 0.000 1.388 161 N HN 0.382 nan 8.380 nan 0.000 0.496 162 Y N 0.360 120.684 120.300 0.040 0.000 2.354 162 Y HA 0.732 5.282 4.550 -0.000 0.000 0.322 162 Y C 0.747 176.636 175.900 -0.017 0.000 1.253 162 Y CA -0.715 57.425 58.100 0.066 0.000 1.272 162 Y CB 1.384 39.972 38.460 0.214 0.000 1.255 162 Y HN 0.171 nan 8.280 nan 0.000 0.500 163 A N 0.541 123.452 122.820 0.152 0.000 2.401 163 A HA 0.769 5.089 4.320 0.000 0.000 0.310 163 A C -0.136 177.422 177.584 -0.044 0.000 1.075 163 A CA -0.375 51.659 52.037 -0.006 0.000 0.746 163 A CB 0.797 19.732 19.000 -0.109 0.000 1.277 163 A HN 0.873 nan 8.150 nan 0.000 0.425 164 G N -0.058 108.683 108.800 -0.099 0.000 2.400 164 G HA2 0.542 4.502 3.960 0.000 0.000 0.301 164 G HA3 0.542 4.502 3.960 0.000 0.000 0.301 164 G C -0.677 173.898 174.900 -0.541 0.000 1.154 164 G CA -0.324 44.637 45.100 -0.232 0.000 0.852 164 G HN 0.707 nan 8.290 nan 0.000 0.511 165 Q N 0.392 119.520 119.800 -1.120 0.000 2.309 165 Q HA 0.511 4.851 4.340 0.000 0.000 0.270 165 Q C -1.558 173.611 176.000 -1.385 0.000 1.023 165 Q CA -0.307 54.734 55.803 -1.270 0.000 0.758 165 Q CB 2.281 30.030 28.738 -1.649 0.000 1.247 165 Q HN 0.490 nan 8.270 nan 0.000 0.455 166 F N 0.129 120.035 119.950 -0.073 0.000 2.613 166 F HA 0.579 5.106 4.527 0.000 0.000 0.314 166 F C -0.401 175.507 175.800 0.179 0.000 1.075 166 F CA -1.130 56.922 58.000 0.086 0.000 0.945 166 F CB 1.475 40.488 39.000 0.022 0.000 1.310 166 F HN 0.102 nan 8.300 nan 0.000 0.467 167 V N 2.528 122.545 119.914 0.172 0.000 2.417 167 V HA 0.454 4.574 4.120 0.000 0.000 0.291 167 V C -0.570 175.576 176.094 0.086 0.000 1.024 167 V CA -0.926 61.302 62.300 -0.120 0.000 0.861 167 V CB 1.619 32.877 31.823 -0.942 0.000 0.985 167 V HN 0.532 nan 8.190 nan 0.000 0.436 168 V N 5.615 125.618 119.914 0.149 0.000 2.368 168 V HA 0.303 4.423 4.120 0.000 0.000 0.266 168 V C -0.674 175.662 176.094 0.404 0.000 1.045 168 V CA -0.262 62.225 62.300 0.312 0.000 0.899 168 V CB 0.404 32.389 31.823 0.271 0.000 1.006 168 V HN 0.818 nan 8.190 nan 0.000 0.470 169 Y N 4.213 124.697 120.300 0.306 0.000 2.520 169 Y HA 0.480 5.030 4.550 0.000 0.000 0.339 169 Y C -0.286 175.707 175.900 0.156 0.000 1.113 169 Y CA -0.977 57.259 58.100 0.227 0.000 1.255 169 Y CB 1.054 39.685 38.460 0.286 0.000 1.099 169 Y HN 0.664 nan 8.280 nan 0.000 0.628 170 D N 3.132 123.497 120.400 -0.058 0.000 2.881 170 D HA 0.177 4.817 4.640 0.000 0.000 0.325 170 D C -0.518 175.747 176.300 -0.059 0.000 1.621 170 D CA 0.110 53.942 54.000 -0.280 0.000 0.785 170 D CB 0.189 40.522 40.800 -0.778 0.000 1.233 170 D HN 0.466 nan 8.370 nan 0.000 0.447 171 L N 1.801 122.904 121.223 -0.201 0.000 2.499 171 L HA 0.198 4.538 4.340 0.000 0.000 0.281 171 L C -1.683 175.097 176.870 -0.149 0.000 1.234 171 L CA -0.796 53.791 54.840 -0.421 0.000 0.839 171 L CB 0.258 41.953 42.059 -0.608 0.000 1.104 171 L HN 0.039 nan 8.230 nan 0.000 0.500 172 P HA 0.056 nan 4.420 nan 0.000 0.275 172 P C -0.781 176.586 177.300 0.111 0.000 1.227 172 P CA -0.122 63.027 63.100 0.083 0.000 0.781 172 P CB 0.851 32.597 31.700 0.077 0.000 0.906 173 D N -0.858 119.601 120.400 0.099 0.000 2.699 173 D HA -0.174 4.466 4.640 0.000 0.000 0.239 173 D C 0.391 176.799 176.300 0.180 0.000 1.136 173 D CA 0.904 54.973 54.000 0.114 0.000 0.668 173 D CB -1.179 39.682 40.800 0.102 0.000 1.060 173 D HN 0.457 nan 8.370 nan 0.000 0.429 174 R N 0.907 121.444 120.500 0.062 0.000 2.679 174 R HA 0.099 4.439 4.340 0.000 0.000 0.268 174 R C 0.073 176.414 176.300 0.068 0.000 1.044 174 R CA 0.192 56.284 56.100 -0.012 0.000 1.105 174 R CB 0.466 30.640 30.300 -0.209 0.000 0.989 174 R HN 0.152 nan 8.270 nan 0.000 0.447 175 D N 2.223 122.692 120.400 0.115 0.000 2.737 175 D HA -0.185 4.455 4.640 0.000 0.000 0.238 175 D C 1.264 177.642 176.300 0.131 0.000 1.157 175 D CA 0.953 55.033 54.000 0.133 0.000 0.694 175 D CB -1.582 39.266 40.800 0.080 0.000 1.021 175 D HN 0.777 nan 8.370 nan 0.000 0.420 176 c N -1.042 117.677 118.600 0.199 0.000 2.409 176 c HA 0.126 4.696 4.570 0.000 0.000 0.284 176 c C 2.353 176.487 174.090 0.072 0.000 1.354 176 c CA 0.874 57.272 56.329 0.115 0.000 1.787 176 c CB -0.749 41.792 42.510 0.053 0.000 1.900 176 c HN 0.622 nan 8.230 nan 0.000 0.520 177 A N 0.302 123.172 122.820 0.083 0.000 2.308 177 A HA 0.689 5.009 4.320 0.000 0.000 0.217 177 A C 1.268 178.877 177.584 0.043 0.000 1.216 177 A CA 0.625 52.694 52.037 0.054 0.000 0.864 177 A CB -0.534 18.499 19.000 0.055 0.000 0.902 177 A HN 0.873 nan 8.150 nan 0.000 0.499 178 A N -0.025 122.818 122.820 0.039 0.000 2.327 178 A HA 0.542 4.862 4.320 0.000 0.000 0.283 178 A C 1.035 178.676 177.584 0.095 0.000 1.127 178 A CA -0.490 51.587 52.037 0.067 0.000 0.810 178 A CB 0.220 19.232 19.000 0.020 0.000 1.066 178 A HN 0.184 nan 8.150 nan 0.000 0.492 179 L N 0.632 121.935 121.223 0.133 0.000 2.187 179 L HA -0.046 4.294 4.340 0.000 0.000 0.213 179 L C 1.257 178.162 176.870 0.059 0.000 1.100 179 L CA 2.269 57.155 54.840 0.077 0.000 0.765 179 L CB -1.817 40.264 42.059 0.036 0.000 0.904 179 L HN 0.850 nan 8.230 nan 0.000 0.437 180 A N -1.471 121.393 122.820 0.074 0.000 2.488 180 A HA 0.577 4.897 4.320 0.000 0.000 0.295 180 A C -0.528 177.099 177.584 0.072 0.000 1.045 180 A CA -0.305 51.773 52.037 0.067 0.000 0.703 180 A CB 1.768 20.807 19.000 0.065 0.000 1.271 180 A HN -0.017 nan 8.150 nan 0.000 0.400 181 S N 0.660 116.394 115.700 0.057 0.000 2.566 181 S HA 0.518 4.988 4.470 0.000 0.000 0.298 181 S C -0.071 174.548 174.600 0.033 0.000 1.083 181 S CA -0.690 57.538 58.200 0.046 0.000 0.978 181 S CB 1.025 64.245 63.200 0.034 0.000 1.073 181 S HN 0.624 nan 8.310 nan 0.000 0.491 182 N N 1.923 120.638 118.700 0.025 0.000 2.230 182 N HA 0.146 4.886 4.740 0.000 0.000 0.202 182 N C 0.719 176.203 175.510 -0.043 0.000 1.119 182 N CA 0.035 53.091 53.050 0.010 0.000 0.851 182 N CB 0.353 38.862 38.487 0.037 0.000 0.990 182 N HN 0.727 nan 8.380 nan 0.000 0.497 183 G N 1.824 110.581 108.800 -0.071 0.000 2.265 183 G HA2 -0.103 3.857 3.960 0.000 0.000 0.240 183 G HA3 -0.103 3.857 3.960 0.000 0.000 0.240 183 G C 1.057 175.873 174.900 -0.139 0.000 1.270 183 G CA -0.107 44.913 45.100 -0.134 0.000 0.901 183 G HN 0.392 nan 8.290 nan 0.000 0.507 184 E N 1.431 121.470 120.200 -0.268 0.000 2.299 184 E HA -0.022 4.328 4.350 0.000 0.000 0.193 184 E C -0.533 175.890 176.600 -0.294 0.000 0.998 184 E CA 0.338 56.535 56.400 -0.338 0.000 0.851 184 E CB 0.072 29.453 29.700 -0.531 0.000 0.795 184 E HN 0.496 nan 8.360 nan 0.000 0.492 185 Y N 1.522 121.801 120.300 -0.034 0.000 2.409 185 Y HA 0.396 4.946 4.550 0.000 0.000 0.339 185 Y C 0.057 175.952 175.900 -0.008 0.000 1.033 185 Y CA -1.665 56.427 58.100 -0.014 0.000 1.094 185 Y CB 2.048 40.505 38.460 -0.006 0.000 1.210 185 Y HN 0.005 nan 8.280 nan 0.000 0.456 186 S N 1.779 117.585 115.700 0.176 0.000 2.500 186 S HA 0.515 4.985 4.470 0.000 0.000 0.301 186 S C 0.539 175.183 174.600 0.073 0.000 1.092 186 S CA -0.774 57.484 58.200 0.097 0.000 1.030 186 S CB 0.854 64.094 63.200 0.067 0.000 1.031 186 S HN 0.658 nan 8.310 nan 0.000 0.483 187 I N 1.931 122.533 120.570 0.053 0.000 2.264 187 I HA -0.188 3.982 4.170 0.000 0.000 0.248 187 I C 2.745 178.872 176.117 0.017 0.000 1.111 187 I CA 1.697 63.014 61.300 0.029 0.000 1.382 187 I CB -0.626 37.385 38.000 0.018 0.000 1.060 187 I HN 0.870 nan 8.210 nan 0.000 0.418 188 A N -0.523 122.309 122.820 0.020 0.000 2.172 188 A HA -0.190 4.130 4.320 0.000 0.000 0.216 188 A C 1.187 178.781 177.584 0.017 0.000 1.154 188 A CA 1.443 53.488 52.037 0.014 0.000 0.701 188 A CB -0.373 18.635 19.000 0.014 0.000 0.789 188 A HN 0.410 nan 8.150 nan 0.000 0.465 189 D N -1.535 118.881 120.400 0.026 0.000 2.943 189 D HA 0.404 5.044 4.640 0.000 0.000 0.347 189 D C 0.873 177.184 176.300 0.018 0.000 1.305 189 D CA 0.436 54.453 54.000 0.028 0.000 0.870 189 D CB -0.567 40.260 40.800 0.045 0.000 1.081 189 D HN 0.368 nan 8.370 nan 0.000 0.492 190 G N 0.370 109.168 108.800 -0.002 0.000 2.203 190 G HA2 -0.320 3.640 3.960 0.000 0.000 0.263 190 G HA3 -0.320 3.640 3.960 0.000 0.000 0.263 190 G C 1.252 176.116 174.900 -0.061 0.000 1.012 190 G CA 0.399 45.480 45.100 -0.030 0.000 0.749 190 G HN 0.593 nan 8.290 nan 0.000 0.512 191 G N -0.443 108.342 108.800 -0.025 0.000 2.469 191 G HA2 -0.098 3.862 3.960 0.000 0.000 0.219 191 G HA3 -0.098 3.862 3.960 0.000 0.000 0.219 191 G C 1.784 176.645 174.900 -0.065 0.000 1.150 191 G CA 1.904 46.987 45.100 -0.027 0.000 0.763 191 G HN 0.912 nan 8.290 nan 0.000 0.561 192 V N 1.338 121.230 119.914 -0.037 0.000 2.358 192 V HA -0.087 4.033 4.120 0.000 0.000 0.246 192 V C 3.288 179.341 176.094 -0.068 0.000 1.047 192 V CA 1.957 64.241 62.300 -0.026 0.000 1.035 192 V CB -0.702 31.104 31.823 -0.029 0.000 0.658 192 V HN 0.488 nan 8.190 nan 0.000 0.452 193 A N -0.237 122.519 122.820 -0.106 0.000 1.930 193 A HA -0.209 4.111 4.320 0.000 0.000 0.217 193 A C 2.273 179.749 177.584 -0.180 0.000 1.175 193 A CA 1.806 53.761 52.037 -0.137 0.000 0.627 193 A CB -0.370 18.566 19.000 -0.106 0.000 0.815 193 A HN 0.541 nan 8.150 nan 0.000 0.443 194 K N -1.842 118.397 120.400 -0.268 0.000 2.097 194 K HA -0.111 4.209 4.320 0.000 0.000 0.205 194 K C 1.910 178.241 176.600 -0.449 0.000 1.050 194 K CA 1.459 57.450 56.287 -0.493 0.000 0.938 194 K CB -0.323 31.605 32.500 -0.954 0.000 0.718 194 K HN 0.582 nan 8.250 nan 0.000 0.442 195 Y N 2.290 122.358 120.300 -0.387 0.000 2.181 195 Y HA -0.198 4.352 4.550 -0.000 0.000 0.288 195 Y C 1.685 177.614 175.900 0.049 0.000 1.146 195 Y CA 1.534 59.578 58.100 -0.094 0.000 1.164 195 Y CB 0.125 38.567 38.460 -0.031 0.000 0.982 195 Y HN -0.109 nan 8.280 nan 0.000 0.515 196 K N -0.224 120.122 120.400 -0.090 0.000 2.097 196 K HA -0.232 4.088 4.320 0.000 0.000 0.206 196 K C 1.902 178.465 176.600 -0.062 0.000 1.049 196 K CA 1.546 57.677 56.287 -0.260 0.000 0.933 196 K CB -0.338 31.775 32.500 -0.645 0.000 0.717 196 K HN 0.322 nan 8.250 nan 0.000 0.442 197 N N 0.635 119.291 118.700 -0.074 0.000 2.188 197 N HA -0.212 4.528 4.740 0.000 0.000 0.184 197 N C 1.748 177.268 175.510 0.017 0.000 1.018 197 N CA 0.991 54.029 53.050 -0.019 0.000 0.858 197 N CB -0.204 38.263 38.487 -0.033 0.000 0.989 197 N HN 0.237 nan 8.380 nan 0.000 0.426 198 Y N 0.755 120.978 120.300 -0.128 0.000 2.128 198 Y HA -0.135 4.415 4.550 -0.000 0.000 0.284 198 Y C 1.886 177.698 175.900 -0.147 0.000 1.154 198 Y CA 1.562 59.599 58.100 -0.105 0.000 1.149 198 Y CB -0.335 38.067 38.460 -0.098 0.000 0.976 198 Y HN 0.055 nan 8.280 nan 0.000 0.505 199 I N 0.827 121.231 120.570 -0.277 0.000 2.226 199 I HA -0.276 3.894 4.170 0.000 0.000 0.245 199 I C 1.902 177.927 176.117 -0.153 0.000 1.100 199 I CA 1.594 62.727 61.300 -0.278 0.000 1.374 199 I CB -1.365 36.619 38.000 -0.026 0.000 1.057 199 I HN 0.316 nan 8.210 nan 0.000 0.413 200 D N 0.620 121.010 120.400 -0.016 0.000 2.123 200 D HA -0.153 4.487 4.640 0.000 0.000 0.196 200 D C 2.144 178.398 176.300 -0.076 0.000 0.992 200 D CA 1.663 55.656 54.000 -0.013 0.000 0.833 200 D CB -0.312 40.513 40.800 0.042 0.000 0.954 200 D HN 0.283 nan 8.370 nan 0.000 0.455 201 T N 1.086 115.578 114.554 -0.103 0.000 2.746 201 T HA -0.077 4.273 4.350 0.000 0.000 0.267 201 T C 2.236 176.841 174.700 -0.159 0.000 1.039 201 T CA 0.595 62.630 62.100 -0.108 0.000 1.142 201 T CB -0.149 68.664 68.868 -0.091 0.000 0.866 201 T HN 0.183 nan 8.240 nan 0.000 0.444 202 I N 0.616 121.033 120.570 -0.254 0.000 2.252 202 I HA -0.130 4.040 4.170 0.000 0.000 0.245 202 I C 2.835 178.846 176.117 -0.176 0.000 1.102 202 I CA 1.096 62.238 61.300 -0.264 0.000 1.385 202 I CB -0.393 37.389 38.000 -0.364 0.000 1.064 202 I HN 0.134 nan 8.210 nan 0.000 0.414 203 R N 0.798 121.207 120.500 -0.151 0.000 2.083 203 R HA -0.215 4.125 4.340 0.000 0.000 0.237 203 R C 2.361 178.612 176.300 -0.083 0.000 1.137 203 R CA 1.516 57.550 56.100 -0.111 0.000 0.951 203 R CB -0.100 30.133 30.300 -0.112 0.000 0.851 203 R HN 0.316 nan 8.270 nan 0.000 0.434 204 Q N 0.528 120.283 119.800 -0.076 0.000 2.135 204 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 204 Q C 2.208 178.184 176.000 -0.040 0.000 0.981 204 Q CA 1.509 57.278 55.803 -0.055 0.000 0.856 204 Q CB -0.211 28.499 28.738 -0.048 0.000 0.902 204 Q HN 0.498 nan 8.270 nan 0.000 0.425 205 I N -0.181 120.364 120.570 -0.043 0.000 2.226 205 I HA -0.230 3.940 4.170 0.000 0.000 0.245 205 I C 2.200 178.354 176.117 0.062 0.000 1.100 205 I CA 0.795 62.103 61.300 0.013 0.000 1.374 205 I CB -0.238 37.718 38.000 -0.072 0.000 1.057 205 I HN -0.032 nan 8.210 nan 0.000 0.413 206 V N 0.149 120.053 119.914 -0.016 0.000 2.626 206 V HA -0.179 3.941 4.120 0.000 0.000 0.252 206 V C 2.340 178.443 176.094 0.015 0.000 1.067 206 V CA 1.111 63.414 62.300 0.006 0.000 1.081 206 V CB -0.180 31.625 31.823 -0.031 0.000 0.686 206 V HN 0.236 nan 8.190 nan 0.000 0.468 207 V N -0.091 119.812 119.914 -0.018 0.000 2.379 207 V HA -0.243 3.877 4.120 0.000 0.000 0.245 207 V C 2.447 178.506 176.094 -0.058 0.000 1.044 207 V CA 2.209 64.486 62.300 -0.037 0.000 1.036 207 V CB -0.391 31.402 31.823 -0.050 0.000 0.664 207 V HN 0.635 nan 8.190 nan 0.000 0.453 208 E N -0.427 119.727 120.200 -0.077 0.000 2.085 208 E HA -0.223 4.127 4.350 0.000 0.000 0.194 208 E C 0.822 177.224 176.600 -0.331 0.000 0.994 208 E CA 1.442 57.718 56.400 -0.207 0.000 0.801 208 E CB -0.052 29.509 29.700 -0.233 0.000 0.743 208 E HN 0.725 nan 8.360 nan 0.000 0.453 209 Y N 0.642 120.906 120.300 -0.060 0.000 2.897 209 Y HA 0.115 4.665 4.550 -0.000 0.000 0.372 209 Y C 1.423 177.297 175.900 -0.042 0.000 1.034 209 Y CA 0.045 58.112 58.100 -0.054 0.000 1.627 209 Y CB 0.318 38.739 38.460 -0.065 0.000 1.474 209 Y HN 0.084 nan 8.280 nan 0.000 0.517 210 S N -1.640 114.075 115.700 0.025 0.000 2.537 210 S HA -0.174 4.296 4.470 0.000 0.000 0.240 210 S C 1.310 175.927 174.600 0.028 0.000 0.981 210 S CA 1.155 59.366 58.200 0.019 0.000 0.948 210 S CB -0.175 63.016 63.200 -0.015 0.000 0.759 210 S HN 0.643 nan 8.310 nan 0.000 0.531 211 D N 0.907 121.329 120.400 0.037 0.000 2.340 211 D HA 0.116 4.756 4.640 0.000 0.000 0.220 211 D C 0.338 176.667 176.300 0.049 0.000 1.039 211 D CA -0.120 53.900 54.000 0.033 0.000 0.866 211 D CB -0.132 40.680 40.800 0.020 0.000 0.913 211 D HN 0.483 nan 8.370 nan 0.000 0.523 212 I N 0.842 121.454 120.570 0.070 0.000 2.418 212 I HA 0.247 4.417 4.170 0.000 0.000 0.287 212 I C 0.251 176.388 176.117 0.033 0.000 1.008 212 I CA -1.107 60.220 61.300 0.045 0.000 1.104 212 I CB 2.202 40.226 38.000 0.040 0.000 1.264 212 I HN -0.303 nan 8.210 nan 0.000 0.438 213 R N 3.921 124.423 120.500 0.003 0.000 2.484 213 R HA 0.232 4.572 4.340 0.000 0.000 0.293 213 R C -0.815 175.458 176.300 -0.045 0.000 1.023 213 R CA 0.441 56.525 56.100 -0.027 0.000 1.037 213 R CB 0.513 30.758 30.300 -0.092 0.000 0.951 213 R HN 0.578 nan 8.270 nan 0.000 0.418 214 T N 6.315 120.858 114.554 -0.017 0.000 2.786 214 T HA 0.342 4.692 4.350 0.000 0.000 0.283 214 T C -0.405 174.292 174.700 -0.006 0.000 0.992 214 T CA -0.628 61.489 62.100 0.030 0.000 0.954 214 T CB 0.835 69.771 68.868 0.113 0.000 0.934 214 T HN 0.398 nan 8.240 nan 0.000 0.440 215 L N 4.530 125.717 121.223 -0.059 0.000 2.272 215 L HA 0.629 4.969 4.340 0.000 0.000 0.289 215 L C -0.548 176.453 176.870 0.218 0.000 1.032 215 L CA -0.786 54.053 54.840 -0.001 0.000 0.810 215 L CB 0.822 42.757 42.059 -0.206 0.000 1.205 215 L HN 0.373 nan 8.230 nan 0.000 0.422 216 L N 3.862 125.278 121.223 0.321 0.000 2.381 216 L HA 0.643 4.983 4.340 0.000 0.000 0.268 216 L C -0.660 176.405 176.870 0.325 0.000 0.997 216 L CA -0.950 54.094 54.840 0.340 0.000 0.818 216 L CB 2.683 44.877 42.059 0.224 0.000 1.310 216 L HN 0.221 nan 8.230 nan 0.000 0.416 217 V N 3.966 123.995 119.914 0.191 0.000 2.384 217 V HA 0.372 4.492 4.120 0.000 0.000 0.287 217 V C 0.005 176.118 176.094 0.032 0.000 1.020 217 V CA -0.491 61.824 62.300 0.024 0.000 0.850 217 V CB 1.856 33.510 31.823 -0.280 0.000 0.987 217 V HN 0.398 nan 8.190 nan 0.000 0.436 218 I N 4.828 125.445 120.570 0.079 0.000 2.312 218 I HA 0.319 4.489 4.170 0.000 0.000 0.291 218 I C 0.623 176.798 176.117 0.097 0.000 1.031 218 I CA -0.387 60.979 61.300 0.110 0.000 1.293 218 I CB 0.598 38.676 38.000 0.130 0.000 1.403 218 I HN 0.687 nan 8.210 nan 0.000 0.484 219 E N 4.642 124.930 120.200 0.147 0.000 2.359 219 E HA -0.195 4.155 4.350 0.000 0.000 0.157 219 E C -2.319 174.366 176.600 0.142 0.000 1.718 219 E CA 0.088 56.598 56.400 0.184 0.000 0.620 219 E CB -1.089 28.668 29.700 0.095 0.000 1.057 219 E HN 0.398 nan 8.360 nan 0.000 0.322 220 P HA 0.013 nan 4.420 nan 0.000 0.270 220 P C 0.332 177.743 177.300 0.185 0.000 1.223 220 P CA 0.145 63.286 63.100 0.069 0.000 0.785 220 P CB 0.437 32.112 31.700 -0.042 0.000 0.923 221 D N -0.324 120.174 120.400 0.164 0.000 2.751 221 D HA -0.177 4.463 4.640 0.000 0.000 0.233 221 D C 0.407 176.832 176.300 0.207 0.000 1.149 221 D CA 1.479 55.623 54.000 0.240 0.000 0.682 221 D CB -1.186 39.765 40.800 0.252 0.000 1.068 221 D HN 0.325 nan 8.370 nan 0.000 0.429 222 S N -1.718 114.048 115.700 0.109 0.000 3.393 222 S HA 0.211 4.681 4.470 0.000 0.000 0.209 222 S C 2.024 176.731 174.600 0.178 0.000 0.897 222 S CA 0.094 58.334 58.200 0.067 0.000 0.825 222 S CB -0.527 62.534 63.200 -0.231 0.000 0.898 222 S HN 0.182 nan 8.310 nan 0.000 0.615 223 L N 2.212 123.506 121.223 0.120 0.000 2.127 223 L HA -0.002 4.338 4.340 0.000 0.000 0.211 223 L C 3.120 179.982 176.870 -0.012 0.000 1.089 223 L CA 1.336 56.254 54.840 0.130 0.000 0.757 223 L CB -0.826 41.380 42.059 0.245 0.000 0.899 223 L HN 0.588 nan 8.230 nan 0.000 0.434 224 A N 0.090 122.803 122.820 -0.177 0.000 1.972 224 A HA -0.202 4.118 4.320 0.000 0.000 0.219 224 A C 2.038 179.420 177.584 -0.336 0.000 1.169 224 A CA 1.683 53.329 52.037 -0.653 0.000 0.635 224 A CB -0.492 17.514 19.000 -1.658 0.000 0.810 224 A HN 0.444 nan 8.150 nan 0.000 0.446 225 N N 0.001 118.743 118.700 0.070 0.000 2.309 225 N HA -0.030 4.710 4.740 0.000 0.000 0.182 225 N C 1.477 177.081 175.510 0.157 0.000 1.018 225 N CA 0.982 54.224 53.050 0.321 0.000 0.876 225 N CB -0.270 38.420 38.487 0.338 0.000 0.972 225 N HN 0.533 nan 8.380 nan 0.000 0.434 226 L N 0.105 121.377 121.223 0.081 0.000 2.395 226 L HA 0.015 4.355 4.340 0.000 0.000 0.218 226 L C 1.920 178.781 176.870 -0.015 0.000 1.130 226 L CA 0.272 55.126 54.840 0.022 0.000 0.826 226 L CB 0.003 42.075 42.059 0.021 0.000 0.941 226 L HN -0.067 nan 8.230 nan 0.000 0.451 227 V N -0.656 119.235 119.914 -0.039 0.000 2.599 227 V HA -0.123 3.997 4.120 0.000 0.000 0.245 227 V C 2.283 178.389 176.094 0.019 0.000 1.046 227 V CA 2.098 64.360 62.300 -0.063 0.000 1.065 227 V CB -0.093 31.635 31.823 -0.158 0.000 0.703 227 V HN 0.637 nan 8.190 nan 0.000 0.464 228 T N -4.689 109.936 114.554 0.117 0.000 2.975 228 T HA 0.150 4.500 4.350 0.000 0.000 0.261 228 T C 0.946 175.717 174.700 0.119 0.000 0.984 228 T CA -0.011 62.179 62.100 0.150 0.000 0.911 228 T CB 0.000 69.044 68.868 0.293 0.000 1.127 228 T HN 0.285 nan 8.240 nan 0.000 0.514 229 N N 0.914 119.693 118.700 0.133 0.000 2.275 229 N HA 0.389 5.129 4.740 0.000 0.000 0.236 229 N C 1.063 176.596 175.510 0.038 0.000 1.154 229 N CA -0.075 53.027 53.050 0.086 0.000 0.866 229 N CB 0.515 39.075 38.487 0.121 0.000 1.093 229 N HN 0.351 nan 8.380 nan 0.000 0.515 230 L N -0.212 121.022 121.223 0.018 0.000 2.353 230 L HA -0.024 4.316 4.340 0.000 0.000 0.220 230 L C 2.065 178.929 176.870 -0.011 0.000 1.133 230 L CA 0.777 55.610 54.840 -0.011 0.000 0.798 230 L CB -0.227 41.821 42.059 -0.018 0.000 0.922 230 L HN 0.209 nan 8.230 nan 0.000 0.445 231 G N -1.111 107.689 108.800 -0.001 0.000 2.679 231 G HA2 -0.108 3.852 3.960 0.000 0.000 0.212 231 G HA3 -0.108 3.852 3.960 0.000 0.000 0.212 231 G C 0.643 175.541 174.900 -0.003 0.000 1.137 231 G CA 0.166 45.264 45.100 -0.004 0.000 0.787 231 G HN 0.218 nan 8.290 nan 0.000 0.534 232 T N 2.030 116.583 114.554 -0.000 0.000 2.733 232 T HA 0.345 4.695 4.350 0.000 0.000 0.294 232 T C -1.450 173.242 174.700 -0.014 0.000 0.956 232 T CA -1.060 61.040 62.100 0.000 0.000 0.987 232 T CB 2.114 70.990 68.868 0.013 0.000 0.920 232 T HN -0.118 nan 8.240 nan 0.000 0.470 233 P HA -0.200 nan 4.420 nan 0.000 0.218 233 P C 1.549 178.828 177.300 -0.036 0.000 1.154 233 P CA 1.091 64.178 63.100 -0.022 0.000 0.872 233 P CB 0.268 31.960 31.700 -0.013 0.000 0.790 234 K N -0.990 119.393 120.400 -0.028 0.000 2.147 234 K HA -0.155 4.165 4.320 0.000 0.000 0.205 234 K C 1.765 178.310 176.600 -0.092 0.000 1.049 234 K CA 1.541 57.804 56.287 -0.041 0.000 0.936 234 K CB -0.469 32.024 32.500 -0.012 0.000 0.722 234 K HN 0.160 nan 8.250 nan 0.000 0.446 235 c N -0.094 118.452 118.600 -0.089 0.000 2.486 235 c HA 0.076 4.646 4.570 0.000 0.000 0.279 235 c C 2.805 176.784 174.090 -0.186 0.000 1.302 235 c CA 0.606 56.838 56.329 -0.162 0.000 1.720 235 c CB -0.694 41.773 42.510 -0.070 0.000 2.030 235 c HN 0.619 nan 8.230 nan 0.000 0.490 236 A N 1.765 124.520 122.820 -0.108 0.000 1.883 236 A HA -0.207 4.113 4.320 0.000 0.000 0.217 236 A C 1.845 179.364 177.584 -0.109 0.000 1.186 236 A CA 2.021 54.003 52.037 -0.092 0.000 0.624 236 A CB -0.644 18.323 19.000 -0.056 0.000 0.822 236 A HN 0.681 nan 8.150 nan 0.000 0.444 237 N N 0.049 118.688 118.700 -0.102 0.000 2.459 237 N HA -0.002 4.738 4.740 0.000 0.000 0.181 237 N C 1.473 176.903 175.510 -0.134 0.000 1.046 237 N CA 1.199 54.194 53.050 -0.093 0.000 0.904 237 N CB -0.278 38.171 38.487 -0.064 0.000 0.964 237 N HN 0.517 nan 8.380 nan 0.000 0.444 238 A N 0.384 123.063 122.820 -0.234 0.000 2.220 238 A HA 0.018 4.338 4.320 0.000 0.000 0.211 238 A C 2.066 179.374 177.584 -0.459 0.000 1.176 238 A CA 0.031 51.843 52.037 -0.374 0.000 0.834 238 A CB -0.127 18.501 19.000 -0.620 0.000 0.868 238 A HN 0.196 nan 8.150 nan 0.000 0.488 239 Q N 0.118 119.719 119.800 -0.332 0.000 2.029 239 Q HA -0.248 4.092 4.340 0.000 0.000 0.209 239 Q C 2.285 178.237 176.000 -0.081 0.000 0.999 239 Q CA 2.428 58.107 55.803 -0.206 0.000 0.857 239 Q CB -0.270 28.397 28.738 -0.119 0.000 0.926 239 Q HN 0.608 nan 8.270 nan 0.000 0.415 240 S N -0.657 115.007 115.700 -0.061 0.000 2.359 240 S HA -0.225 4.245 4.470 0.000 0.000 0.223 240 S C 1.932 176.542 174.600 0.016 0.000 1.039 240 S CA 1.540 59.730 58.200 -0.016 0.000 1.042 240 S CB -0.496 62.691 63.200 -0.022 0.000 0.915 240 S HN 0.558 nan 8.310 nan 0.000 0.439 241 A N 0.254 123.081 122.820 0.012 0.000 1.902 241 A HA -0.033 4.287 4.320 0.000 0.000 0.217 241 A C 2.034 179.700 177.584 0.136 0.000 1.181 241 A CA 1.680 53.750 52.037 0.054 0.000 0.623 241 A CB -1.150 17.880 19.000 0.051 0.000 0.818 241 A HN 0.657 nan 8.150 nan 0.000 0.443 242 Y N 0.165 120.426 120.300 -0.065 0.000 2.128 242 Y HA -0.168 4.382 4.550 0.000 0.000 0.284 242 Y C 2.282 178.160 175.900 -0.036 0.000 1.154 242 Y CA 1.148 59.205 58.100 -0.072 0.000 1.149 242 Y CB -0.904 37.533 38.460 -0.038 0.000 0.976 242 Y HN 0.211 nan 8.280 nan 0.000 0.505 243 L N -0.502 120.820 121.223 0.166 0.000 2.093 243 L HA -0.192 4.148 4.340 0.000 0.000 0.208 243 L C 2.443 179.366 176.870 0.087 0.000 1.085 243 L CA 1.720 56.623 54.840 0.104 0.000 0.755 243 L CB -0.566 41.535 42.059 0.070 0.000 0.904 243 L HN 0.212 nan 8.230 nan 0.000 0.435 244 E N -0.147 120.099 120.200 0.077 0.000 2.047 244 E HA -0.221 4.129 4.350 0.000 0.000 0.191 244 E C 2.363 179.038 176.600 0.124 0.000 0.987 244 E CA 1.674 58.122 56.400 0.080 0.000 0.799 244 E CB 0.010 29.739 29.700 0.049 0.000 0.752 244 E HN 0.514 nan 8.360 nan 0.000 0.449 245 C N 0.454 119.807 119.300 0.089 0.000 2.432 245 C HA -0.082 4.378 4.460 0.000 0.000 0.277 245 C C 2.610 177.748 174.990 0.246 0.000 1.249 245 C CA 0.459 59.556 59.018 0.132 0.000 1.725 245 C CB -0.830 26.741 27.740 -0.283 0.000 2.028 245 C HN 0.503 nan 8.230 nan 0.000 0.477 246 I N 1.538 122.178 120.570 0.116 0.000 2.286 246 I HA -0.208 3.962 4.170 0.000 0.000 0.248 246 I C 2.598 178.811 176.117 0.160 0.000 1.115 246 I CA 1.462 62.850 61.300 0.146 0.000 1.392 246 I CB -0.677 37.378 38.000 0.093 0.000 1.065 246 I HN 0.535 nan 8.210 nan 0.000 0.418 247 N N 0.766 119.551 118.700 0.142 0.000 2.188 247 N HA -0.275 4.465 4.740 0.000 0.000 0.184 247 N C 2.131 177.720 175.510 0.132 0.000 1.018 247 N CA 1.525 54.637 53.050 0.104 0.000 0.858 247 N CB -0.168 38.370 38.487 0.085 0.000 0.989 247 N HN 0.329 nan 8.380 nan 0.000 0.426 248 Y N 1.499 121.851 120.300 0.086 0.000 2.145 248 Y HA -0.078 4.472 4.550 0.000 0.000 0.286 248 Y C 2.552 178.500 175.900 0.081 0.000 1.145 248 Y CA 1.906 60.057 58.100 0.084 0.000 1.148 248 Y CB -0.668 37.868 38.460 0.127 0.000 0.981 248 Y HN 0.187 nan 8.280 nan 0.000 0.507 249 A N -0.722 122.244 122.820 0.244 0.000 1.865 249 A HA -0.184 4.136 4.320 0.000 0.000 0.217 249 A C 2.306 179.901 177.584 0.018 0.000 1.191 249 A CA 2.176 54.296 52.037 0.138 0.000 0.623 249 A CB -1.365 17.813 19.000 0.296 0.000 0.826 249 A HN 0.303 nan 8.150 nan 0.000 0.444 250 V N 0.680 120.618 119.914 0.039 0.000 2.759 250 V HA -0.188 3.932 4.120 0.000 0.000 0.256 250 V C 2.779 178.832 176.094 -0.068 0.000 1.080 250 V CA 2.261 64.558 62.300 -0.004 0.000 1.101 250 V CB -1.087 30.739 31.823 0.005 0.000 0.698 250 V HN 0.894 nan 8.190 nan 0.000 0.477 251 T N -3.822 110.667 114.554 -0.109 0.000 3.010 251 T HA -0.060 4.290 4.350 0.000 0.000 0.252 251 T C 1.748 176.329 174.700 -0.199 0.000 1.047 251 T CA 0.245 62.254 62.100 -0.151 0.000 1.140 251 T CB -0.101 68.677 68.868 -0.150 0.000 0.885 251 T HN 0.297 nan 8.240 nan 0.000 0.464 252 Q N 0.918 120.538 119.800 -0.299 0.000 2.297 252 Q HA 0.254 4.594 4.340 0.000 0.000 0.204 252 Q C 1.879 177.766 176.000 -0.189 0.000 0.962 252 Q CA 0.715 56.324 55.803 -0.323 0.000 0.879 252 Q CB -0.172 28.236 28.738 -0.550 0.000 0.947 252 Q HN 0.553 nan 8.270 nan 0.000 0.462 253 L N 0.668 121.809 121.223 -0.136 0.000 2.700 253 L HA 0.162 4.502 4.340 0.000 0.000 0.234 253 L C 0.552 177.390 176.870 -0.054 0.000 1.156 253 L CA -0.352 54.439 54.840 -0.082 0.000 0.946 253 L CB -0.051 41.977 42.059 -0.052 0.000 1.216 253 L HN -0.036 nan 8.230 nan 0.000 0.493 254 N N 1.987 120.644 118.700 -0.072 0.000 2.671 254 N HA 0.261 5.001 4.740 0.000 0.000 0.274 254 N C -0.897 174.581 175.510 -0.053 0.000 1.188 254 N CA 0.321 53.336 53.050 -0.058 0.000 1.065 254 N CB -0.095 38.343 38.487 -0.082 0.000 1.415 254 N HN 0.210 nan 8.380 nan 0.000 0.511 255 L N 2.868 124.074 121.223 -0.028 0.000 2.323 255 L HA 0.514 4.854 4.340 0.000 0.000 0.265 255 L C -1.298 175.568 176.870 -0.007 0.000 1.012 255 L CA -2.313 52.512 54.840 -0.025 0.000 0.820 255 L CB 1.993 44.039 42.059 -0.021 0.000 1.334 255 L HN 0.183 nan 8.230 nan 0.000 0.427 256 P HA -0.143 nan 4.420 nan 0.000 0.217 256 P C 0.571 177.893 177.300 0.037 0.000 1.148 256 P CA 1.175 64.255 63.100 -0.032 0.000 0.828 256 P CB 0.041 31.716 31.700 -0.040 0.000 0.783 257 N N -1.311 117.432 118.700 0.072 0.000 2.270 257 N HA 0.023 4.763 4.740 0.000 0.000 0.198 257 N C -0.208 175.392 175.510 0.150 0.000 1.117 257 N CA 0.183 53.307 53.050 0.124 0.000 0.845 257 N CB -0.160 38.369 38.487 0.070 0.000 0.980 257 N HN -0.003 nan 8.380 nan 0.000 0.486 258 V N 0.585 120.598 119.914 0.166 0.000 2.630 258 V HA 0.784 4.904 4.120 0.000 0.000 0.305 258 V C -0.191 176.027 176.094 0.207 0.000 1.046 258 V CA -1.050 61.331 62.300 0.135 0.000 0.934 258 V CB 1.469 33.336 31.823 0.074 0.000 1.003 258 V HN 0.371 nan 8.190 nan 0.000 0.451 259 A N 5.409 128.280 122.820 0.085 0.000 2.385 259 A HA 0.860 5.180 4.320 0.000 0.000 0.290 259 A C -0.811 176.796 177.584 0.037 0.000 1.094 259 A CA -0.522 51.538 52.037 0.038 0.000 0.729 259 A CB 1.125 20.022 19.000 -0.172 0.000 1.194 259 A HN 0.772 nan 8.150 nan 0.000 0.442 260 M N 1.712 121.289 119.600 -0.038 0.000 2.508 260 M HA 0.538 5.018 4.480 0.000 0.000 0.327 260 M C -1.644 174.564 176.300 -0.153 0.000 1.160 260 M CA -0.328 54.986 55.300 0.024 0.000 0.980 260 M CB 1.890 34.524 32.600 0.056 0.000 1.693 260 M HN 0.670 nan 8.290 nan 0.000 0.452 261 Y N 2.180 122.537 120.300 0.094 0.000 2.332 261 Y HA 0.442 4.992 4.550 0.000 0.000 0.326 261 Y C -0.501 175.406 175.900 0.012 0.000 0.978 261 Y CA -0.609 57.519 58.100 0.048 0.000 1.205 261 Y CB 1.210 39.684 38.460 0.024 0.000 1.131 261 Y HN 0.532 nan 8.280 nan 0.000 0.462 262 L N 3.370 124.666 121.223 0.121 0.000 2.453 262 L HA 0.074 4.414 4.340 0.000 0.000 0.272 262 L C 0.269 177.113 176.870 -0.042 0.000 1.182 262 L CA 0.065 54.940 54.840 0.058 0.000 0.858 262 L CB 0.563 42.671 42.059 0.082 0.000 1.120 262 L HN 0.685 nan 8.230 nan 0.000 0.474 263 D N 2.794 123.184 120.400 -0.018 0.000 2.424 263 D HA 0.248 4.888 4.640 0.000 0.000 0.244 263 D C 0.075 176.306 176.300 -0.114 0.000 1.134 263 D CA 0.230 54.204 54.000 -0.043 0.000 0.881 263 D CB 1.140 41.938 40.800 -0.002 0.000 1.191 263 D HN 0.550 nan 8.370 nan 0.000 0.445 264 A N 3.437 126.185 122.820 -0.120 0.000 2.674 264 A HA 0.634 4.954 4.320 0.000 0.000 0.286 264 A C 1.009 178.657 177.584 0.107 0.000 0.980 264 A CA 0.227 52.187 52.037 -0.129 0.000 1.028 264 A CB -0.367 18.358 19.000 -0.460 0.000 1.199 264 A HN 0.962 nan 8.150 nan 0.000 0.499 265 G N 0.760 109.552 108.800 -0.013 0.000 2.582 265 G HA2 -0.080 3.880 3.960 0.000 0.000 0.288 265 G HA3 -0.080 3.880 3.960 0.000 0.000 0.288 265 G C -0.048 174.945 174.900 0.155 0.000 1.247 265 G CA 1.140 46.214 45.100 -0.044 0.000 0.972 265 G HN 2.260 nan 8.290 nan 0.000 0.557 266 H N -3.995 115.069 119.070 -0.011 0.000 2.933 266 H HA 0.793 5.349 4.556 0.000 0.000 0.310 266 H C 1.212 176.168 175.328 -0.620 0.000 1.351 266 H CA 0.370 56.314 56.048 -0.174 0.000 1.137 266 H CB 0.819 30.616 29.762 0.059 0.000 1.853 266 H HN 1.318 nan 8.280 nan 0.000 0.539 267 A N 0.308 122.913 122.820 -0.359 0.000 1.927 267 A HA -0.113 4.207 4.320 0.000 0.000 0.220 267 A C 2.226 179.564 177.584 -0.410 0.000 1.185 267 A CA 2.231 54.056 52.037 -0.353 0.000 0.639 267 A CB -1.670 17.417 19.000 0.145 0.000 0.820 267 A HN 0.938 nan 8.150 nan 0.000 0.451 268 G N -3.018 105.491 108.800 -0.485 0.000 2.650 268 G HA2 -0.064 3.896 3.960 0.000 0.000 0.214 268 G HA3 -0.064 3.896 3.960 0.000 0.000 0.214 268 G C 1.205 175.782 174.900 -0.537 0.000 1.136 268 G CA 0.823 44.991 45.100 -1.553 0.000 0.789 268 G HN 0.584 nan 8.290 nan 0.000 0.536 269 W N 0.437 121.263 121.300 -0.791 0.000 2.848 269 W HA 0.324 4.984 4.660 -0.000 0.000 0.288 269 W C 1.675 178.084 176.519 -0.184 0.000 1.060 269 W CA 0.564 57.605 57.345 -0.507 0.000 1.712 269 W CB -0.404 28.596 29.460 -0.767 0.000 1.155 269 W HN 0.060 nan 8.180 nan 0.000 0.540 270 L N 0.517 121.708 121.223 -0.052 0.000 2.640 270 L HA 0.308 4.648 4.340 0.000 0.000 0.230 270 L C 2.164 179.097 176.870 0.105 0.000 1.123 270 L CA 0.579 55.438 54.840 0.032 0.000 0.900 270 L CB -0.762 41.317 42.059 0.033 0.000 1.146 270 L HN 0.050 nan 8.230 nan 0.000 0.484 271 G N -0.434 108.297 108.800 -0.115 0.000 2.572 271 G HA2 -0.138 3.822 3.960 0.000 0.000 0.216 271 G HA3 -0.138 3.822 3.960 0.000 0.000 0.216 271 G C 0.101 175.034 174.900 0.056 0.000 1.133 271 G CA -0.392 44.704 45.100 -0.008 0.000 0.791 271 G HN 0.153 nan 8.290 nan 0.000 0.538 272 W N 0.520 121.847 121.300 0.046 0.000 2.193 272 W HA 0.355 5.015 4.660 0.000 0.000 0.338 272 W C -1.168 175.405 176.519 0.090 0.000 1.310 272 W CA -1.988 55.406 57.345 0.082 0.000 1.243 272 W CB 0.201 29.698 29.460 0.062 0.000 1.165 272 W HN -0.029 nan 8.180 nan 0.000 0.566 273 P HA -0.360 nan 4.420 nan 0.000 0.216 273 P C 1.469 178.880 177.300 0.184 0.000 1.167 273 P CA 3.390 66.612 63.100 0.204 0.000 0.914 273 P CB -0.105 31.707 31.700 0.186 0.000 0.793 274 A N -1.237 121.697 122.820 0.190 0.000 2.070 274 A HA -0.200 4.120 4.320 0.000 0.000 0.220 274 A C 1.922 179.576 177.584 0.117 0.000 1.159 274 A CA 1.824 53.939 52.037 0.130 0.000 0.656 274 A CB -1.116 17.944 19.000 0.101 0.000 0.800 274 A HN 0.182 nan 8.150 nan 0.000 0.453 275 N N -0.595 118.202 118.700 0.162 0.000 2.405 275 N HA -0.020 4.720 4.740 0.000 0.000 0.175 275 N C 1.706 177.289 175.510 0.121 0.000 1.051 275 N CA 0.732 53.860 53.050 0.130 0.000 0.899 275 N CB -0.321 38.270 38.487 0.173 0.000 1.000 275 N HN 0.635 nan 8.380 nan 0.000 0.451 276 Q N 0.735 120.631 119.800 0.161 0.000 2.014 276 Q HA -0.199 4.141 4.340 0.000 0.000 0.207 276 Q C 1.270 177.341 176.000 0.118 0.000 0.993 276 Q CA 1.878 57.780 55.803 0.166 0.000 0.850 276 Q CB -0.173 28.663 28.738 0.164 0.000 0.916 276 Q HN 0.322 nan 8.270 nan 0.000 0.417 277 D N -0.270 120.193 120.400 0.105 0.000 2.084 277 D HA -0.113 4.527 4.640 0.000 0.000 0.196 277 D C -0.891 175.414 176.300 0.009 0.000 0.985 277 D CA 1.238 55.303 54.000 0.110 0.000 0.826 277 D CB -0.589 40.290 40.800 0.132 0.000 0.978 277 D HN 0.133 nan 8.370 nan 0.000 0.456 278 P HA -0.139 nan 4.420 nan 0.000 0.218 278 P C 1.086 178.264 177.300 -0.204 0.000 1.148 278 P CA 1.753 64.792 63.100 -0.101 0.000 0.822 278 P CB -0.069 31.595 31.700 -0.060 0.000 0.784 279 A N 0.822 123.526 122.820 -0.194 0.000 1.855 279 A HA -0.012 4.308 4.320 0.000 0.000 0.215 279 A C 2.551 179.806 177.584 -0.548 0.000 1.191 279 A CA 2.157 53.934 52.037 -0.434 0.000 0.613 279 A CB -1.590 17.303 19.000 -0.179 0.000 0.829 279 A HN 0.211 nan 8.150 nan 0.000 0.442 280 A N -0.833 121.919 122.820 -0.113 0.000 1.940 280 A HA -0.247 4.073 4.320 0.000 0.000 0.219 280 A C 2.195 179.747 177.584 -0.052 0.000 1.176 280 A CA 1.931 54.022 52.037 0.089 0.000 0.631 280 A CB -0.597 18.527 19.000 0.208 0.000 0.814 280 A HN 0.682 nan 8.150 nan 0.000 0.446 281 Q N -1.060 118.536 119.800 -0.339 0.000 2.079 281 Q HA -0.155 4.185 4.340 0.000 0.000 0.200 281 Q C 1.975 177.819 176.000 -0.259 0.000 0.974 281 Q CA 1.581 57.031 55.803 -0.589 0.000 0.840 281 Q CB -0.209 28.140 28.738 -0.649 0.000 0.898 281 Q HN 0.557 nan 8.270 nan 0.000 0.430 282 L N -0.044 121.004 121.223 -0.291 0.000 2.027 282 L HA -0.105 4.235 4.340 0.000 0.000 0.206 282 L C 1.776 178.608 176.870 -0.063 0.000 1.074 282 L CA 1.689 56.388 54.840 -0.234 0.000 0.745 282 L CB -0.674 41.161 42.059 -0.375 0.000 0.898 282 L HN 0.202 nan 8.230 nan 0.000 0.433 283 F N 0.270 120.280 119.950 0.100 0.000 2.102 283 F HA -0.108 4.419 4.527 0.000 0.000 0.298 283 F C 2.618 178.626 175.800 0.347 0.000 1.105 283 F CA 1.049 59.189 58.000 0.233 0.000 1.239 283 F CB -1.745 37.402 39.000 0.244 0.000 0.991 283 F HN 0.196 nan 8.300 nan 0.000 0.474 284 A N 0.279 123.400 122.820 0.503 0.000 1.933 284 A HA -0.186 4.134 4.320 0.000 0.000 0.218 284 A C 2.183 179.916 177.584 0.248 0.000 1.175 284 A CA 1.805 54.120 52.037 0.464 0.000 0.628 284 A CB -0.809 18.430 19.000 0.399 0.000 0.814 284 A HN 0.343 nan 8.150 nan 0.000 0.444 285 N N 0.203 118.988 118.700 0.141 0.000 2.120 285 N HA -0.120 4.620 4.740 0.000 0.000 0.188 285 N C 1.739 177.281 175.510 0.055 0.000 1.024 285 N CA 1.576 54.668 53.050 0.069 0.000 0.852 285 N CB -0.522 37.975 38.487 0.018 0.000 1.003 285 N HN 0.272 nan 8.380 nan 0.000 0.424 286 V N 0.854 120.822 119.914 0.090 0.000 2.295 286 V HA -0.252 3.868 4.120 0.000 0.000 0.246 286 V C 2.078 178.157 176.094 -0.024 0.000 1.049 286 V CA 1.486 63.822 62.300 0.062 0.000 1.024 286 V CB -0.756 31.150 31.823 0.138 0.000 0.648 286 V HN 0.259 nan 8.190 nan 0.000 0.447 287 Y N 1.308 121.452 120.300 -0.261 0.000 2.097 287 Y HA -0.276 4.274 4.550 0.000 0.000 0.282 287 Y C 2.545 178.236 175.900 -0.350 0.000 1.152 287 Y CA 2.055 59.821 58.100 -0.556 0.000 1.136 287 Y CB -0.288 37.444 38.460 -1.212 0.000 0.975 287 Y HN 0.152 nan 8.280 nan 0.000 0.498 288 K N -0.266 120.022 120.400 -0.186 0.000 2.026 288 K HA -0.220 4.100 4.320 0.000 0.000 0.208 288 K C 1.973 178.462 176.600 -0.185 0.000 1.048 288 K CA 1.506 57.671 56.287 -0.203 0.000 0.929 288 K CB -0.441 32.048 32.500 -0.017 0.000 0.713 288 K HN 0.268 nan 8.250 nan 0.000 0.439 289 N N 0.822 119.458 118.700 -0.107 0.000 2.348 289 N HA -0.147 4.593 4.740 0.000 0.000 0.185 289 N C 0.979 176.424 175.510 -0.108 0.000 1.019 289 N CA 1.121 54.124 53.050 -0.079 0.000 0.880 289 N CB 0.037 38.503 38.487 -0.034 0.000 0.965 289 N HN 0.197 nan 8.380 nan 0.000 0.437 290 A N -1.300 121.416 122.820 -0.173 0.000 2.379 290 A HA 0.375 4.695 4.320 0.000 0.000 0.236 290 A C 0.683 178.120 177.584 -0.245 0.000 1.272 290 A CA 0.247 52.175 52.037 -0.180 0.000 0.886 290 A CB -0.099 18.794 19.000 -0.180 0.000 0.962 290 A HN 0.110 nan 8.150 nan 0.000 0.504 291 S N -0.659 114.880 115.700 -0.268 0.000 3.695 291 S HA -0.163 4.307 4.470 0.000 0.000 0.310 291 S C 0.425 174.775 174.600 -0.417 0.000 1.166 291 S CA 0.667 58.704 58.200 -0.271 0.000 0.882 291 S CB -2.354 60.737 63.200 -0.183 0.000 0.949 291 S HN 1.532 nan 8.310 nan 0.000 0.540 292 S N -0.613 114.626 115.700 -0.768 0.000 3.572 292 S HA -0.129 4.341 4.470 0.000 0.000 0.394 292 S C -1.960 172.213 174.600 -0.712 0.000 0.923 292 S CA 0.499 57.896 58.200 -1.338 0.000 1.291 292 S CB -1.067 61.654 63.200 -0.799 0.000 0.914 292 S HN 0.556 nan 8.310 nan 0.000 0.545 293 P HA 0.069 nan 4.420 nan 0.000 0.261 293 P C 0.988 178.244 177.300 -0.073 0.000 1.183 293 P CA -0.186 62.780 63.100 -0.224 0.000 0.761 293 P CB 0.505 32.104 31.700 -0.169 0.000 0.785 294 R N 4.190 124.659 120.500 -0.052 0.000 2.148 294 R HA -0.132 4.208 4.340 0.000 0.000 0.227 294 R C 1.493 177.809 176.300 0.026 0.000 1.103 294 R CA 1.666 57.767 56.100 0.001 0.000 0.983 294 R CB -0.467 29.805 30.300 -0.048 0.000 0.874 294 R HN 0.497 nan 8.270 nan 0.000 0.451 295 A N 0.874 123.701 122.820 0.013 0.000 2.167 295 A HA 0.013 4.333 4.320 0.000 0.000 0.214 295 A C 0.930 178.551 177.584 0.062 0.000 1.151 295 A CA 0.003 52.075 52.037 0.057 0.000 0.735 295 A CB -0.035 18.987 19.000 0.036 0.000 0.802 295 A HN 0.266 nan 8.150 nan 0.000 0.467 296 L N 0.794 122.057 121.223 0.068 0.000 2.401 296 L HA 0.330 4.670 4.340 0.000 0.000 0.283 296 L C 1.352 178.317 176.870 0.157 0.000 1.151 296 L CA -0.061 54.834 54.840 0.091 0.000 0.942 296 L CB -0.079 42.041 42.059 0.102 0.000 1.283 296 L HN 0.408 nan 8.230 nan 0.000 0.442 297 R N 2.917 123.389 120.500 -0.046 0.000 2.090 297 R HA 0.267 4.607 4.340 0.000 0.000 0.228 297 R C 0.810 177.065 176.300 -0.075 0.000 1.110 297 R CA 1.220 57.266 56.100 -0.090 0.000 0.973 297 R CB 0.112 30.189 30.300 -0.371 0.000 0.869 297 R HN 0.737 nan 8.270 nan 0.000 0.440 298 G N -1.143 107.542 108.800 -0.192 0.000 2.552 298 G HA2 0.217 4.177 3.960 0.000 0.000 0.137 298 G HA3 0.217 4.177 3.960 0.000 0.000 0.137 298 G C -1.678 173.075 174.900 -0.245 0.000 1.135 298 G CA -0.582 44.324 45.100 -0.322 0.000 1.047 298 G HN 0.043 nan 8.290 nan 0.000 0.501 299 L N 0.441 121.415 121.223 -0.416 0.000 2.341 299 L HA 0.825 5.165 4.340 0.000 0.000 0.267 299 L C 0.099 176.990 176.870 0.034 0.000 1.009 299 L CA -1.111 53.572 54.840 -0.261 0.000 0.819 299 L CB 2.195 43.919 42.059 -0.557 0.000 1.323 299 L HN 0.829 nan 8.230 nan 0.000 0.425 300 A N 0.780 123.615 122.820 0.026 0.000 2.318 300 A HA 0.785 5.105 4.320 0.000 0.000 0.324 300 A C -0.235 177.385 177.584 0.058 0.000 1.170 300 A CA -0.404 51.637 52.037 0.008 0.000 0.810 300 A CB 1.336 20.294 19.000 -0.070 0.000 1.198 300 A HN 0.724 nan 8.150 nan 0.000 0.484 301 T N -0.808 113.819 114.554 0.122 0.000 2.930 301 T HA 0.542 4.892 4.350 0.000 0.000 0.290 301 T C 0.253 175.067 174.700 0.190 0.000 1.052 301 T CA -0.263 61.973 62.100 0.226 0.000 1.017 301 T CB 1.093 70.193 68.868 0.387 0.000 1.137 301 T HN 0.914 nan 8.240 nan 0.000 0.511 302 N N -0.562 118.286 118.700 0.248 0.000 2.708 302 N HA -0.142 4.598 4.740 0.000 0.000 0.251 302 N C -0.338 175.223 175.510 0.084 0.000 1.123 302 N CA 0.681 53.843 53.050 0.186 0.000 0.739 302 N CB -1.196 37.400 38.487 0.181 0.000 1.113 302 N HN 0.644 nan 8.380 nan 0.000 0.561 303 V N 0.523 120.490 119.914 0.089 0.000 2.493 303 V HA 0.252 4.372 4.120 0.000 0.000 0.292 303 V C 1.555 177.688 176.094 0.065 0.000 1.016 303 V CA 0.972 63.306 62.300 0.058 0.000 1.097 303 V CB 0.333 32.175 31.823 0.031 0.000 0.947 303 V HN 0.544 nan 8.190 nan 0.000 0.479 304 A N 3.275 126.104 122.820 0.014 0.000 2.979 304 A HA -0.254 4.066 4.320 0.000 0.000 0.260 304 A C 0.506 177.903 177.584 -0.311 0.000 1.282 304 A CA 1.573 53.547 52.037 -0.106 0.000 0.971 304 A CB -2.179 16.800 19.000 -0.034 0.000 1.124 304 A HN 0.890 nan 8.150 nan 0.000 0.826 305 N N -2.843 115.662 118.700 -0.324 0.000 2.879 305 N HA 0.774 5.514 4.740 0.000 0.000 0.329 305 N C 0.282 175.412 175.510 -0.632 0.000 1.337 305 N CA -0.192 52.567 53.050 -0.485 0.000 0.844 305 N CB 0.560 38.883 38.487 -0.272 0.000 1.236 305 N HN 0.211 nan 8.380 nan 0.000 0.601 306 Y N -1.561 118.738 120.300 -0.002 0.000 2.672 306 Y HA 0.420 4.970 4.550 -0.000 0.000 0.252 306 Y C -0.292 175.670 175.900 0.103 0.000 1.132 306 Y CA -0.738 57.387 58.100 0.041 0.000 1.228 306 Y CB -0.791 37.683 38.460 0.024 0.000 1.310 306 Y HN 0.278 nan 8.280 nan 0.000 0.549 307 N N 1.008 119.872 118.700 0.273 0.000 2.374 307 N HA 0.197 4.937 4.740 0.000 0.000 0.241 307 N C 0.727 176.405 175.510 0.280 0.000 1.262 307 N CA 0.349 53.595 53.050 0.327 0.000 0.880 307 N CB 0.620 39.332 38.487 0.376 0.000 1.105 307 N HN 0.383 nan 8.380 nan 0.000 0.438 308 G N 0.042 109.000 108.800 0.262 0.000 2.503 308 G HA2 -0.054 3.906 3.960 0.000 0.000 0.257 308 G HA3 -0.054 3.906 3.960 0.000 0.000 0.257 308 G C 0.343 175.410 174.900 0.278 0.000 1.214 308 G CA -0.691 44.549 45.100 0.233 0.000 0.839 308 G HN 0.857 nan 8.290 nan 0.000 0.559 309 W N 2.165 123.541 121.300 0.126 0.000 2.452 309 W HA -0.059 4.601 4.660 -0.000 0.000 0.313 309 W C 0.646 177.235 176.519 0.117 0.000 1.176 309 W CA 1.245 58.682 57.345 0.153 0.000 1.350 309 W CB 0.269 29.853 29.460 0.206 0.000 1.148 309 W HN 0.609 nan 8.180 nan 0.000 0.498 310 N N 0.911 119.419 118.700 -0.319 0.000 2.451 310 N HA 0.078 4.818 4.740 0.000 0.000 0.271 310 N C -0.040 175.379 175.510 -0.151 0.000 1.410 310 N CA -0.168 52.593 53.050 -0.481 0.000 0.884 310 N CB -1.425 36.701 38.487 -0.602 0.000 1.332 310 N HN 0.298 nan 8.380 nan 0.000 0.498 311 I N -1.094 119.462 120.570 -0.024 0.000 2.775 311 I HA 0.063 4.233 4.170 0.000 0.000 0.290 311 I C 1.103 177.277 176.117 0.094 0.000 1.203 311 I CA 0.047 61.377 61.300 0.050 0.000 1.433 311 I CB 0.500 38.554 38.000 0.090 0.000 1.354 311 I HN 0.087 nan 8.210 nan 0.000 0.579 312 T N 0.702 115.293 114.554 0.063 0.000 3.100 312 T HA 0.137 4.487 4.350 0.000 0.000 0.253 312 T C 0.656 175.397 174.700 0.068 0.000 1.118 312 T CA -0.110 62.035 62.100 0.074 0.000 1.058 312 T CB -0.210 68.668 68.868 0.016 0.000 0.953 312 T HN 0.615 nan 8.240 nan 0.000 0.515 313 S N 3.611 119.311 115.700 -0.001 0.000 2.478 313 S HA 0.523 4.993 4.470 0.000 0.000 0.312 313 S C -2.849 171.520 174.600 -0.385 0.000 1.094 313 S CA -1.269 56.829 58.200 -0.171 0.000 1.081 313 S CB 1.819 64.933 63.200 -0.143 0.000 1.007 313 S HN 0.255 nan 8.310 nan 0.000 0.475 314 P HA 0.327 nan 4.420 nan 0.000 0.282 314 P C -2.725 174.165 177.300 -0.683 0.000 1.274 314 P CA -1.424 60.972 63.100 -1.172 0.000 0.770 314 P CB -0.230 30.549 31.700 -1.535 0.000 0.867 315 P HA -0.041 nan 4.420 nan 0.000 0.269 315 P C 1.445 178.242 177.300 -0.838 0.000 1.217 315 P CA 0.116 62.732 63.100 -0.806 0.000 0.783 315 P CB 0.286 31.254 31.700 -1.221 0.000 0.898 316 S N 1.326 116.616 115.700 -0.684 0.000 2.370 316 S HA -0.269 4.201 4.470 0.000 0.000 0.226 316 S C 1.775 176.149 174.600 -0.377 0.000 1.033 316 S CA 1.633 59.579 58.200 -0.423 0.000 1.011 316 S CB -1.721 61.336 63.200 -0.239 0.000 0.852 316 S HN 0.588 nan 8.310 nan 0.000 0.457 317 Y N 2.859 123.037 120.300 -0.203 0.000 2.569 317 Y HA 0.134 4.684 4.550 0.000 0.000 0.293 317 Y C 2.285 178.027 175.900 -0.263 0.000 1.144 317 Y CA 0.654 58.659 58.100 -0.159 0.000 1.321 317 Y CB -1.892 36.495 38.460 -0.122 0.000 0.982 317 Y HN 0.451 nan 8.280 nan 0.000 0.558 318 T N -2.675 111.536 114.554 -0.571 0.000 3.107 318 T HA 0.012 4.362 4.350 0.000 0.000 0.249 318 T C 0.628 175.193 174.700 -0.225 0.000 1.096 318 T CA -0.328 61.320 62.100 -0.753 0.000 1.012 318 T CB -0.339 67.867 68.868 -1.105 0.000 0.977 318 T HN 0.500 nan 8.240 nan 0.000 0.527 319 Q N 0.811 120.538 119.800 -0.120 0.000 2.304 319 Q HA 0.292 4.632 4.340 0.000 0.000 0.315 319 Q C 1.374 177.459 176.000 0.141 0.000 1.075 319 Q CA 1.485 57.276 55.803 -0.020 0.000 0.988 319 Q CB -0.426 28.311 28.738 -0.002 0.000 1.146 319 Q HN 0.643 nan 8.270 nan 0.000 0.383 320 G N 3.180 112.042 108.800 0.103 0.000 2.213 320 G HA2 -0.262 3.698 3.960 0.000 0.000 0.226 320 G HA3 -0.262 3.698 3.960 0.000 0.000 0.226 320 G C -0.189 174.766 174.900 0.092 0.000 0.992 320 G CA 0.081 45.315 45.100 0.222 0.000 0.632 320 G HN 0.694 nan 8.290 nan 0.000 0.511 321 N N 0.485 119.080 118.700 -0.177 0.000 2.483 321 N HA 0.699 5.439 4.740 0.000 0.000 0.267 321 N C 1.078 176.537 175.510 -0.085 0.000 0.998 321 N CA 0.544 53.362 53.050 -0.385 0.000 0.918 321 N CB 1.306 39.179 38.487 -1.023 0.000 1.215 321 N HN 0.506 nan 8.380 nan 0.000 0.500 322 A N 2.833 125.645 122.820 -0.014 0.000 2.019 322 A HA 0.004 4.324 4.320 0.000 0.000 0.219 322 A C 0.585 178.217 177.584 0.081 0.000 1.164 322 A CA 0.836 52.919 52.037 0.076 0.000 0.644 322 A CB -0.064 18.965 19.000 0.047 0.000 0.805 322 A HN 0.427 nan 8.150 nan 0.000 0.449 323 V N 1.619 121.536 119.914 0.006 0.000 2.299 323 V HA 0.119 4.239 4.120 0.000 0.000 0.255 323 V C 0.400 176.547 176.094 0.089 0.000 1.100 323 V CA -0.007 62.279 62.300 -0.024 0.000 0.938 323 V CB -0.851 30.982 31.823 0.017 0.000 1.139 323 V HN 0.667 nan 8.190 nan 0.000 0.490 324 Y N 2.795 123.125 120.300 0.050 0.000 2.467 324 Y HA 0.466 5.016 4.550 -0.000 0.000 0.250 324 Y C 0.432 176.402 175.900 0.117 0.000 1.155 324 Y CA -1.162 56.978 58.100 0.068 0.000 1.249 324 Y CB -0.134 38.232 38.460 -0.157 0.000 1.146 324 Y HN 0.644 nan 8.280 nan 0.000 0.524 325 N N -1.398 117.235 118.700 -0.112 0.000 2.774 325 N HA 0.189 4.928 4.740 0.000 0.000 0.264 325 N C 0.212 175.747 175.510 0.042 0.000 1.415 325 N CA -0.715 52.331 53.050 -0.007 0.000 0.815 325 N CB 0.744 39.123 38.487 -0.180 0.000 1.514 325 N HN -0.107 nan 8.380 nan 0.000 0.523 326 E N 0.159 120.440 120.200 0.136 0.000 2.152 326 E HA -0.133 4.217 4.350 0.000 0.000 0.192 326 E C 1.098 177.741 176.600 0.071 0.000 0.983 326 E CA 0.882 57.439 56.400 0.261 0.000 0.818 326 E CB -0.101 29.887 29.700 0.481 0.000 0.758 326 E HN 0.739 nan 8.360 nan 0.000 0.467 327 K N 0.972 121.122 120.400 -0.416 0.000 2.026 327 K HA -0.109 4.211 4.320 0.000 0.000 0.208 327 K C 2.272 178.752 176.600 -0.199 0.000 1.048 327 K CA 0.926 56.801 56.287 -0.686 0.000 0.929 327 K CB -0.133 31.625 32.500 -1.235 0.000 0.713 327 K HN 0.037 nan 8.250 nan 0.000 0.439 328 L N 0.156 121.238 121.223 -0.234 0.000 2.083 328 L HA -0.203 4.137 4.340 0.000 0.000 0.209 328 L C 2.532 179.389 176.870 -0.022 0.000 1.083 328 L CA 1.130 55.882 54.840 -0.147 0.000 0.752 328 L CB -0.572 41.338 42.059 -0.247 0.000 0.899 328 L HN 0.291 nan 8.230 nan 0.000 0.433 329 Y N 1.403 121.632 120.300 -0.119 0.000 2.114 329 Y HA -0.246 4.304 4.550 -0.000 0.000 0.284 329 Y C 2.415 178.213 175.900 -0.169 0.000 1.143 329 Y CA 1.770 59.822 58.100 -0.079 0.000 1.135 329 Y CB -0.369 38.089 38.460 -0.004 0.000 0.980 329 Y HN 0.216 nan 8.280 nan 0.000 0.499 330 I N -2.535 117.709 120.570 -0.544 0.000 2.394 330 I HA -0.228 3.942 4.170 0.000 0.000 0.251 330 I C 1.883 177.491 176.117 -0.849 0.000 1.136 330 I CA 1.720 62.334 61.300 -1.145 0.000 1.425 330 I CB -0.803 36.212 38.000 -1.641 0.000 1.079 330 I HN 0.144 nan 8.210 nan 0.000 0.425 331 H N 1.274 120.098 119.070 -0.410 0.000 2.547 331 H HA 0.205 4.761 4.556 0.000 0.000 0.272 331 H C 2.241 177.459 175.328 -0.183 0.000 0.989 331 H CA 1.143 57.036 56.048 -0.258 0.000 1.214 331 H CB 0.442 30.086 29.762 -0.197 0.000 1.389 331 H HN 0.569 nan 8.280 nan 0.000 0.577 332 A N 0.525 123.284 122.820 -0.102 0.000 1.901 332 A HA 0.037 4.357 4.320 0.000 0.000 0.210 332 A C 2.327 179.877 177.584 -0.058 0.000 1.208 332 A CA 0.196 52.208 52.037 -0.041 0.000 0.644 332 A CB -0.289 18.722 19.000 0.018 0.000 0.863 332 A HN 0.291 nan 8.150 nan 0.000 0.454 333 I N -0.300 120.182 120.570 -0.147 0.000 2.617 333 I HA -0.009 4.161 4.170 0.000 0.000 0.256 333 I C 2.255 178.358 176.117 -0.023 0.000 1.167 333 I CA 1.025 62.281 61.300 -0.073 0.000 1.469 333 I CB -0.203 37.706 38.000 -0.152 0.000 1.098 333 I HN 0.323 nan 8.210 nan 0.000 0.436 334 G N 1.784 110.553 108.800 -0.052 0.000 2.553 334 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 334 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 334 G C -0.621 174.234 174.900 -0.074 0.000 1.195 334 G CA 1.105 46.200 45.100 -0.009 0.000 0.779 334 G HN 0.330 nan 8.290 nan 0.000 0.577 335 P HA -0.012 nan 4.420 nan 0.000 0.217 335 P C 2.056 179.340 177.300 -0.028 0.000 1.150 335 P CA 0.662 63.734 63.100 -0.046 0.000 0.832 335 P CB -0.123 31.559 31.700 -0.030 0.000 0.787 336 L N -1.631 119.595 121.223 0.006 0.000 2.131 336 L HA -0.154 4.186 4.340 0.000 0.000 0.210 336 L C 2.357 179.300 176.870 0.121 0.000 1.092 336 L CA 1.221 56.096 54.840 0.058 0.000 0.759 336 L CB -0.966 41.168 42.059 0.124 0.000 0.903 336 L HN 0.002 nan 8.230 nan 0.000 0.435 337 L N -0.211 121.057 121.223 0.075 0.000 2.056 337 L HA -0.159 4.181 4.340 0.000 0.000 0.207 337 L C 2.910 179.832 176.870 0.087 0.000 1.078 337 L CA 1.119 56.012 54.840 0.088 0.000 0.749 337 L CB -0.747 41.206 42.059 -0.176 0.000 0.901 337 L HN 0.227 nan 8.230 nan 0.000 0.433 338 A N 0.165 122.978 122.820 -0.011 0.000 1.972 338 A HA -0.190 4.130 4.320 0.000 0.000 0.219 338 A C 2.004 179.592 177.584 0.008 0.000 1.169 338 A CA 1.697 53.734 52.037 -0.000 0.000 0.635 338 A CB -0.509 18.465 19.000 -0.043 0.000 0.810 338 A HN 0.412 nan 8.150 nan 0.000 0.446 339 N N -0.190 118.481 118.700 -0.049 0.000 2.244 339 N HA -0.094 4.646 4.740 0.000 0.000 0.183 339 N C 0.815 176.196 175.510 -0.215 0.000 1.016 339 N CA 1.037 53.992 53.050 -0.160 0.000 0.866 339 N CB -0.365 37.956 38.487 -0.277 0.000 0.980 339 N HN 0.587 nan 8.380 nan 0.000 0.430 340 H N -0.992 118.126 119.070 0.079 0.000 2.537 340 H HA 0.305 4.861 4.556 0.000 0.000 0.295 340 H C 1.029 176.439 175.328 0.137 0.000 1.054 340 H CA 0.526 56.634 56.048 0.100 0.000 1.156 340 H CB 0.121 29.948 29.762 0.108 0.000 1.468 340 H HN 0.273 nan 8.280 nan 0.000 0.551 341 G N 0.624 109.549 108.800 0.208 0.000 2.176 341 G HA2 -0.234 3.726 3.960 0.000 0.000 0.232 341 G HA3 -0.234 3.726 3.960 0.000 0.000 0.232 341 G C -0.232 174.850 174.900 0.304 0.000 0.986 341 G CA -0.041 45.189 45.100 0.216 0.000 0.643 341 G HN 0.378 nan 8.290 nan 0.000 0.522 342 W N 3.560 124.880 121.300 0.033 0.000 2.406 342 W HA 0.707 5.367 4.660 0.000 0.000 0.308 342 W C 0.563 176.977 176.519 -0.176 0.000 0.965 342 W CA -1.143 56.107 57.345 -0.159 0.000 1.589 342 W CB 0.378 29.655 29.460 -0.304 0.000 1.417 342 W HN 0.531 nan 8.180 nan 0.000 0.415 343 S N 2.220 118.041 115.700 0.201 0.000 2.646 343 S HA 0.402 4.872 4.470 0.000 0.000 0.276 343 S C 0.364 174.981 174.600 0.027 0.000 1.222 343 S CA -0.104 58.124 58.200 0.048 0.000 1.014 343 S CB 1.012 64.253 63.200 0.069 0.000 0.991 343 S HN 0.533 nan 8.310 nan 0.000 0.533 344 N N -0.777 117.866 118.700 -0.094 0.000 2.780 344 N HA -0.145 4.595 4.740 0.000 0.000 0.248 344 N C -0.412 175.000 175.510 -0.163 0.000 1.102 344 N CA 0.438 53.449 53.050 -0.065 0.000 0.697 344 N CB -1.602 36.984 38.487 0.165 0.000 1.028 344 N HN 0.978 nan 8.380 nan 0.000 0.554 345 A N 0.242 122.723 122.820 -0.565 0.000 2.289 345 A HA 0.704 5.024 4.320 0.000 0.000 0.298 345 A C -0.131 176.947 177.584 -0.843 0.000 1.208 345 A CA -0.103 51.443 52.037 -0.819 0.000 0.845 345 A CB 0.412 18.409 19.000 -1.671 0.000 1.125 345 A HN 0.230 nan 8.150 nan 0.000 0.517 346 F N 0.559 120.241 119.950 -0.446 0.000 2.572 346 F HA 0.827 5.354 4.527 -0.000 0.000 0.342 346 F C -0.275 175.325 175.800 -0.334 0.000 1.064 346 F CA -0.595 57.287 58.000 -0.197 0.000 1.008 346 F CB 1.526 40.546 39.000 0.033 0.000 1.303 346 F HN 0.482 nan 8.300 nan 0.000 0.492 347 F N 0.675 120.730 119.950 0.174 0.000 2.620 347 F HA 0.710 5.237 4.527 0.000 0.000 0.320 347 F C -0.383 175.353 175.800 -0.106 0.000 1.069 347 F CA -1.458 56.575 58.000 0.055 0.000 0.953 347 F CB 1.670 40.615 39.000 -0.091 0.000 1.322 347 F HN 0.235 nan 8.300 nan 0.000 0.479 348 I N -1.298 119.234 120.570 -0.064 0.000 2.730 348 I HA 0.865 5.035 4.170 0.000 0.000 0.298 348 I C -1.160 174.861 176.117 -0.160 0.000 1.089 348 I CA -0.609 60.488 61.300 -0.339 0.000 1.041 348 I CB 2.465 40.072 38.000 -0.656 0.000 1.235 348 I HN 0.440 nan 8.210 nan 0.000 0.423 349 T N 2.315 116.771 114.554 -0.163 0.000 2.921 349 T HA 0.231 4.581 4.350 0.000 0.000 0.297 349 T C -0.972 173.754 174.700 0.042 0.000 1.013 349 T CA -0.303 61.796 62.100 -0.002 0.000 0.990 349 T CB 1.524 70.448 68.868 0.093 0.000 1.023 349 T HN 0.653 nan 8.240 nan 0.000 0.447 350 D N 2.174 122.608 120.400 0.056 0.000 2.383 350 D HA 0.120 4.760 4.640 0.000 0.000 0.252 350 D C 0.328 176.697 176.300 0.115 0.000 1.166 350 D CA 0.199 54.243 54.000 0.073 0.000 0.879 350 D CB 0.886 41.699 40.800 0.022 0.000 1.164 350 D HN 0.321 nan 8.370 nan 0.000 0.462 351 Q N 2.208 122.094 119.800 0.143 0.000 2.093 351 Q HA 0.171 4.511 4.340 0.000 0.000 0.217 351 Q C 1.516 177.452 176.000 -0.105 0.000 0.785 351 Q CA -0.103 55.766 55.803 0.110 0.000 1.038 351 Q CB 1.205 30.057 28.738 0.189 0.000 1.190 351 Q HN 0.658 nan 8.270 nan 0.000 0.468 352 G N 1.049 109.611 108.800 -0.398 0.000 2.479 352 G HA2 -0.216 3.744 3.960 0.000 0.000 0.220 352 G HA3 -0.216 3.744 3.960 0.000 0.000 0.220 352 G C 1.197 175.765 174.900 -0.554 0.000 1.115 352 G CA 0.392 44.857 45.100 -1.059 0.000 0.757 352 G HN 0.139 nan 8.290 nan 0.000 0.560 353 R N -0.414 119.930 120.500 -0.260 0.000 2.615 353 R HA 0.216 4.556 4.340 0.000 0.000 0.448 353 R C 0.450 176.777 176.300 0.045 0.000 1.009 353 R CA -0.034 55.997 56.100 -0.115 0.000 1.111 353 R CB 0.823 31.096 30.300 -0.044 0.000 1.461 353 R HN 0.155 nan 8.270 nan 0.000 0.587 354 S N -0.336 115.379 115.700 0.025 0.000 2.554 354 S HA 0.076 4.546 4.470 0.000 0.000 0.226 354 S C 1.589 176.243 174.600 0.089 0.000 0.980 354 S CA 0.052 58.315 58.200 0.105 0.000 0.939 354 S CB 1.186 64.467 63.200 0.135 0.000 0.832 354 S HN 0.545 nan 8.310 nan 0.000 0.486 355 G N 2.108 110.941 108.800 0.056 0.000 2.442 355 G HA2 -0.161 3.799 3.960 0.000 0.000 0.219 355 G HA3 -0.161 3.799 3.960 0.000 0.000 0.219 355 G C 0.591 175.514 174.900 0.039 0.000 1.141 355 G CA 0.540 45.676 45.100 0.060 0.000 0.763 355 G HN 0.404 nan 8.290 nan 0.000 0.554 356 K N 0.903 121.314 120.400 0.018 0.000 2.253 356 K HA 0.315 4.635 4.320 0.000 0.000 0.277 356 K C -0.819 175.797 176.600 0.027 0.000 1.053 356 K CA -0.362 55.927 56.287 0.003 0.000 0.892 356 K CB 0.534 33.011 32.500 -0.038 0.000 1.102 356 K HN -0.001 nan 8.250 nan 0.000 0.469 357 Q N 4.275 124.092 119.800 0.029 0.000 2.304 357 Q HA 0.380 4.720 4.340 0.000 0.000 0.270 357 Q C -2.177 173.824 176.000 0.002 0.000 1.035 357 Q CA -1.832 53.996 55.803 0.040 0.000 0.781 357 Q CB 1.720 30.491 28.738 0.054 0.000 1.261 357 Q HN 0.702 nan 8.270 nan 0.000 0.444 358 P HA 0.163 nan 4.420 nan 0.000 0.274 358 P C -0.039 177.316 177.300 0.092 0.000 1.246 358 P CA -0.198 62.929 63.100 0.045 0.000 0.795 358 P CB 0.657 32.329 31.700 -0.047 0.000 1.006 359 T N -3.322 111.338 114.554 0.178 0.000 2.771 359 T HA 0.362 4.712 4.350 0.000 0.000 0.290 359 T C 1.311 176.008 174.700 -0.006 0.000 1.005 359 T CA -0.035 62.077 62.100 0.019 0.000 0.944 359 T CB 0.113 68.920 68.868 -0.102 0.000 1.147 359 T HN 0.455 nan 8.240 nan 0.000 0.534 360 G N -0.599 108.129 108.800 -0.120 0.000 3.181 360 G HA2 0.160 4.120 3.960 0.000 0.000 0.219 360 G HA3 0.160 4.120 3.960 0.000 0.000 0.219 360 G C 0.356 175.167 174.900 -0.149 0.000 1.182 360 G CA -0.391 44.644 45.100 -0.108 0.000 0.791 360 G HN 0.720 nan 8.290 nan 0.000 0.537 361 Q N 0.063 119.701 119.800 -0.270 0.000 2.300 361 Q HA 0.140 4.480 4.340 0.000 0.000 0.280 361 Q C 0.911 176.794 176.000 -0.195 0.000 1.033 361 Q CA 0.313 55.891 55.803 -0.375 0.000 0.903 361 Q CB 0.766 29.044 28.738 -0.768 0.000 1.195 361 Q HN 0.425 nan 8.270 nan 0.000 0.386 362 Q N 1.195 120.935 119.800 -0.100 0.000 2.396 362 Q HA 0.039 4.379 4.340 0.000 0.000 0.209 362 Q C -0.155 175.875 176.000 0.050 0.000 0.906 362 Q CA 0.426 56.233 55.803 0.006 0.000 0.927 362 Q CB 0.752 29.485 28.738 -0.008 0.000 1.069 362 Q HN 0.367 nan 8.270 nan 0.000 0.523 363 Q N -1.115 118.692 119.800 0.012 0.000 2.289 363 Q HA 0.101 4.441 4.340 0.000 0.000 0.270 363 Q C -0.857 175.222 176.000 0.132 0.000 1.038 363 Q CA -0.448 55.420 55.803 0.108 0.000 0.812 363 Q CB 1.048 29.840 28.738 0.090 0.000 1.300 363 Q HN 0.124 nan 8.270 nan 0.000 0.427 364 W N 3.323 124.659 121.300 0.059 0.000 2.350 364 W HA -0.027 4.633 4.660 0.000 0.000 0.289 364 W C 1.251 177.821 176.519 0.086 0.000 1.215 364 W CA 2.224 59.610 57.345 0.069 0.000 1.236 364 W CB -0.274 29.369 29.460 0.306 0.000 1.130 364 W HN 0.818 nan 8.180 nan 0.000 0.541 365 G N -0.384 108.578 108.800 0.270 0.000 2.679 365 G HA2 -0.135 3.825 3.960 0.000 0.000 0.212 365 G HA3 -0.135 3.825 3.960 0.000 0.000 0.212 365 G C 0.068 175.040 174.900 0.121 0.000 1.137 365 G CA 0.022 45.197 45.100 0.125 0.000 0.787 365 G HN -0.002 nan 8.290 nan 0.000 0.534 366 D N 0.595 121.040 120.400 0.075 0.000 2.358 366 D HA 0.102 4.742 4.640 0.000 0.000 0.258 366 D C 1.091 177.375 176.300 -0.026 0.000 1.223 366 D CA -0.422 53.543 54.000 -0.058 0.000 0.886 366 D CB 0.436 41.178 40.800 -0.097 0.000 1.120 366 D HN 0.611 nan 8.370 nan 0.000 0.482 367 W N 1.192 122.475 121.300 -0.029 0.000 2.868 367 W HA 0.191 4.851 4.660 -0.000 0.000 0.320 367 W C -0.167 176.426 176.519 0.123 0.000 1.076 367 W CA -0.551 56.840 57.345 0.076 0.000 1.576 367 W CB -0.438 29.014 29.460 -0.014 0.000 1.030 367 W HN 0.212 nan 8.180 nan 0.000 0.558 368 c N 5.495 123.704 118.600 -0.651 0.000 2.394 368 c HA 0.211 4.781 4.570 0.000 0.000 0.362 368 c C 1.047 175.036 174.090 -0.167 0.000 1.268 368 c CA -0.260 55.775 56.329 -0.490 0.000 1.828 368 c CB -1.338 40.593 42.510 -0.965 0.000 2.442 368 c HN 0.339 nan 8.230 nan 0.000 0.549 369 N N 3.961 122.635 118.700 -0.043 0.000 2.702 369 N HA -0.158 4.582 4.740 0.000 0.000 0.261 369 N C -0.114 175.441 175.510 0.075 0.000 0.965 369 N CA 0.597 53.570 53.050 -0.129 0.000 0.795 369 N CB -0.871 37.611 38.487 -0.008 0.000 0.909 369 N HN 0.609 nan 8.380 nan 0.000 0.546 370 V N 1.506 121.394 119.914 -0.044 0.000 2.617 370 V HA -0.021 4.099 4.120 0.000 0.000 0.304 370 V C 1.640 177.670 176.094 -0.108 0.000 1.040 370 V CA -0.184 61.949 62.300 -0.278 0.000 1.149 370 V CB 0.284 31.541 31.823 -0.943 0.000 0.914 370 V HN 0.330 nan 8.190 nan 0.000 0.487 371 I N 1.969 122.452 120.570 -0.146 0.000 3.079 371 I HA 0.682 4.852 4.170 0.000 0.000 0.295 371 I C 1.148 177.135 176.117 -0.217 0.000 1.094 371 I CA 0.046 61.243 61.300 -0.171 0.000 1.295 371 I CB 0.385 38.308 38.000 -0.128 0.000 1.443 371 I HN 0.823 nan 8.210 nan 0.000 0.607 372 G N 2.365 111.028 108.800 -0.227 0.000 2.273 372 G HA2 -0.219 3.741 3.960 0.000 0.000 0.280 372 G HA3 -0.219 3.741 3.960 0.000 0.000 0.280 372 G C 0.094 174.884 174.900 -0.184 0.000 1.047 372 G CA 0.499 45.486 45.100 -0.187 0.000 0.869 372 G HN 1.301 nan 8.290 nan 0.000 0.502 373 T N -2.592 111.814 114.554 -0.247 0.000 2.940 373 T HA 0.916 5.266 4.350 0.000 0.000 0.288 373 T C 0.280 174.832 174.700 -0.246 0.000 1.045 373 T CA -0.029 61.965 62.100 -0.177 0.000 1.018 373 T CB 2.948 71.773 68.868 -0.071 0.000 1.151 373 T HN 1.659 nan 8.240 nan 0.000 0.529 374 G N 0.031 108.724 108.800 -0.178 0.000 2.692 374 G HA2 0.568 4.528 3.960 0.000 0.000 0.291 374 G HA3 0.568 4.528 3.960 0.000 0.000 0.291 374 G C -1.282 173.515 174.900 -0.172 0.000 1.423 374 G CA -0.989 43.973 45.100 -0.231 0.000 0.843 374 G HN 0.576 nan 8.290 nan 0.000 0.486 375 F N 0.642 120.557 119.950 -0.058 0.000 2.602 375 F HA 0.419 4.946 4.527 -0.000 0.000 0.367 375 F C 1.387 177.206 175.800 0.031 0.000 1.126 375 F CA 1.444 59.385 58.000 -0.100 0.000 1.321 375 F CB 0.990 40.125 39.000 0.226 0.000 1.094 375 F HN 0.584 nan 8.300 nan 0.000 0.594 376 G N 2.300 111.226 108.800 0.210 0.000 3.135 376 G HA2 0.495 4.455 3.960 0.000 0.000 0.159 376 G HA3 0.495 4.455 3.960 0.000 0.000 0.159 376 G C -0.419 174.677 174.900 0.327 0.000 1.244 376 G CA -1.089 44.140 45.100 0.215 0.000 0.965 376 G HN 0.513 nan 8.290 nan 0.000 0.599 377 I N 1.986 122.640 120.570 0.142 0.000 2.906 377 I HA -0.039 4.131 4.170 0.000 0.000 0.301 377 I C 0.597 176.815 176.117 0.167 0.000 1.221 377 I CA -0.011 61.268 61.300 -0.036 0.000 1.435 377 I CB 0.233 37.942 38.000 -0.484 0.000 1.345 377 I HN 0.154 nan 8.210 nan 0.000 0.558 378 R N 6.958 127.459 120.500 0.001 0.000 2.643 378 R HA 0.239 4.579 4.340 0.000 0.000 0.270 378 R C -2.280 173.922 176.300 -0.164 0.000 1.061 378 R CA -2.072 53.925 56.100 -0.172 0.000 1.107 378 R CB -0.479 29.685 30.300 -0.227 0.000 0.999 378 R HN 0.271 nan 8.270 nan 0.000 0.460 379 P HA -0.022 nan 4.420 nan 0.000 0.262 379 P C -0.492 176.784 177.300 -0.040 0.000 1.182 379 P CA 0.699 63.734 63.100 -0.108 0.000 0.761 379 P CB 0.662 32.256 31.700 -0.175 0.000 0.795 380 S N 2.053 117.768 115.700 0.026 0.000 2.579 380 S HA 0.504 4.974 4.470 0.000 0.000 0.290 380 S C 0.445 174.994 174.600 -0.085 0.000 1.123 380 S CA -0.080 58.130 58.200 0.018 0.000 0.894 380 S CB 0.536 63.787 63.200 0.084 0.000 1.095 380 S HN 0.277 nan 8.310 nan 0.000 0.450 381 A N 3.196 125.960 122.820 -0.093 0.000 2.119 381 A HA 0.204 4.524 4.320 0.000 0.000 0.216 381 A C 0.683 178.193 177.584 -0.123 0.000 1.152 381 A CA 0.470 52.417 52.037 -0.150 0.000 0.708 381 A CB -0.370 18.615 19.000 -0.024 0.000 0.805 381 A HN 0.706 nan 8.150 nan 0.000 0.460 382 N N 1.286 119.959 118.700 -0.045 0.000 2.968 382 N HA 0.074 4.814 4.740 0.000 0.000 0.271 382 N C 0.943 176.467 175.510 0.025 0.000 1.174 382 N CA 0.840 53.887 53.050 -0.005 0.000 1.096 382 N CB 0.666 39.172 38.487 0.032 0.000 1.403 382 N HN 0.522 nan 8.380 nan 0.000 0.522 383 T N -3.163 111.314 114.554 -0.128 0.000 3.081 383 T HA 0.100 4.450 4.350 0.000 0.000 0.255 383 T C 1.357 176.077 174.700 0.032 0.000 1.113 383 T CA 0.344 62.281 62.100 -0.272 0.000 1.082 383 T CB 0.016 68.418 68.868 -0.777 0.000 0.939 383 T HN 0.404 nan 8.240 nan 0.000 0.506 384 G N 1.145 109.987 108.800 0.070 0.000 2.258 384 G HA2 -0.241 3.719 3.960 0.000 0.000 0.274 384 G HA3 -0.241 3.719 3.960 0.000 0.000 0.274 384 G C -0.300 174.699 174.900 0.166 0.000 1.021 384 G CA 0.463 45.639 45.100 0.128 0.000 0.798 384 G HN 0.835 nan 8.290 nan 0.000 0.507 385 D N -1.916 118.565 120.400 0.134 0.000 2.819 385 D HA 0.600 5.240 4.640 0.000 0.000 0.232 385 D C 1.444 177.849 176.300 0.175 0.000 1.160 385 D CA 0.216 54.347 54.000 0.219 0.000 0.858 385 D CB 1.045 42.058 40.800 0.356 0.000 1.610 385 D HN 0.175 nan 8.370 nan 0.000 0.481 386 S N 2.408 118.240 115.700 0.220 0.000 2.423 386 S HA -0.079 4.391 4.470 0.000 0.000 0.231 386 S C 1.543 176.285 174.600 0.238 0.000 1.014 386 S CA 0.563 58.888 58.200 0.209 0.000 0.965 386 S CB -0.180 63.135 63.200 0.191 0.000 0.785 386 S HN 0.582 nan 8.310 nan 0.000 0.495 387 L N -0.297 121.014 121.223 0.146 0.000 2.515 387 L HA 0.442 4.782 4.340 0.000 0.000 0.223 387 L C 0.308 177.338 176.870 0.267 0.000 1.079 387 L CA -0.154 54.749 54.840 0.106 0.000 0.857 387 L CB 0.051 41.958 42.059 -0.254 0.000 1.050 387 L HN 0.252 nan 8.230 nan 0.000 0.476 388 L N 0.744 122.030 121.223 0.104 0.000 2.283 388 L HA 0.141 4.481 4.340 0.000 0.000 0.287 388 L C 0.862 177.654 176.870 -0.130 0.000 1.073 388 L CA 0.344 55.140 54.840 -0.073 0.000 0.822 388 L CB 0.516 42.319 42.059 -0.426 0.000 1.186 388 L HN -0.047 nan 8.230 nan 0.000 0.436 389 D N 1.283 121.647 120.400 -0.060 0.000 2.178 389 D HA -0.030 4.610 4.640 0.000 0.000 0.202 389 D C 0.359 176.392 176.300 -0.446 0.000 0.974 389 D CA 0.969 54.893 54.000 -0.126 0.000 0.841 389 D CB 0.418 41.274 40.800 0.093 0.000 0.953 389 D HN 0.464 nan 8.370 nan 0.000 0.478 390 S N -1.758 113.527 115.700 -0.693 0.000 2.586 390 S HA 0.342 4.812 4.470 0.000 0.000 0.277 390 S C -1.739 172.386 174.600 -0.791 0.000 1.131 390 S CA -0.809 56.863 58.200 -0.880 0.000 0.848 390 S CB -0.013 62.305 63.200 -1.469 0.000 1.091 390 S HN -0.142 nan 8.310 nan 0.000 0.453 391 F N 2.446 122.131 119.950 -0.442 0.000 2.384 391 F HA 0.656 5.183 4.527 -0.000 0.000 0.338 391 F C 0.724 176.402 175.800 -0.203 0.000 1.103 391 F CA -0.162 57.645 58.000 -0.321 0.000 1.157 391 F CB 1.620 40.473 39.000 -0.246 0.000 1.167 391 F HN 0.505 nan 8.300 nan 0.000 0.529 392 V N -1.080 118.921 119.914 0.146 0.000 3.159 392 V HA 0.558 4.678 4.120 0.000 0.000 0.308 392 V C -1.997 174.387 176.094 0.484 0.000 1.190 392 V CA -1.141 61.301 62.300 0.237 0.000 1.037 392 V CB 2.143 34.063 31.823 0.161 0.000 1.060 392 V HN 0.632 nan 8.190 nan 0.000 0.437 393 W N 1.817 123.224 121.300 0.178 0.000 2.363 393 W HA 0.760 5.420 4.660 -0.000 0.000 0.314 393 W C 0.459 177.120 176.519 0.238 0.000 0.994 393 W CA -1.132 56.314 57.345 0.168 0.000 1.449 393 W CB 1.133 30.681 29.460 0.147 0.000 1.248 393 W HN 0.502 nan 8.180 nan 0.000 0.409 394 V N 1.661 121.734 119.914 0.265 0.000 2.341 394 V HA -0.057 4.063 4.120 0.000 0.000 0.240 394 V C 1.005 177.408 176.094 0.515 0.000 1.035 394 V CA 0.807 63.199 62.300 0.153 0.000 1.033 394 V CB -0.567 31.115 31.823 -0.234 0.000 0.678 394 V HN 0.106 nan 8.190 nan 0.000 0.464 395 K N 2.779 123.415 120.400 0.392 0.000 2.349 395 K HA 0.184 4.504 4.320 0.000 0.000 0.288 395 K C -2.801 173.911 176.600 0.187 0.000 1.058 395 K CA -1.999 54.463 56.287 0.293 0.000 0.953 395 K CB 0.638 33.162 32.500 0.040 0.000 0.997 395 K HN 0.162 nan 8.250 nan 0.000 0.477 396 P HA 0.121 nan 4.420 nan 0.000 0.275 396 P C -0.427 177.035 177.300 0.270 0.000 1.276 396 P CA -0.266 62.936 63.100 0.169 0.000 0.782 396 P CB 1.101 32.955 31.700 0.257 0.000 0.851 397 G N 2.787 111.783 108.800 0.327 0.000 2.248 397 G HA2 0.327 4.287 3.960 0.000 0.000 0.260 397 G HA3 0.327 4.287 3.960 0.000 0.000 0.260 397 G C 1.041 176.244 174.900 0.505 0.000 1.214 397 G CA 0.472 45.790 45.100 0.364 0.000 0.979 397 G HN 0.775 nan 8.290 nan 0.000 0.454 398 G N 2.016 110.904 108.800 0.146 0.000 2.545 398 G HA2 -0.188 3.772 3.960 0.000 0.000 0.195 398 G HA3 -0.188 3.772 3.960 0.000 0.000 0.195 398 G C 0.207 174.846 174.900 -0.434 0.000 1.009 398 G CA -0.124 44.774 45.100 -0.337 0.000 0.703 398 G HN 0.692 nan 8.290 nan 0.000 0.479 399 E N 0.819 121.013 120.200 -0.009 0.000 2.259 399 E HA 0.434 4.784 4.350 0.000 0.000 0.281 399 E C 0.383 176.967 176.600 -0.027 0.000 1.037 399 E CA -0.387 56.065 56.400 0.087 0.000 0.854 399 E CB 1.722 31.537 29.700 0.193 0.000 1.051 399 E HN 0.296 nan 8.360 nan 0.000 0.409 400 C N 3.288 122.595 119.300 0.012 0.000 2.703 400 C HA -0.038 4.422 4.460 0.000 0.000 0.411 400 C C 1.310 176.281 174.990 -0.032 0.000 1.290 400 C CA -0.148 58.870 59.018 -0.000 0.000 2.054 400 C CB -0.202 27.531 27.740 -0.013 0.000 2.732 400 C HN 0.761 nan 8.230 nan 0.000 0.650 401 D N 1.049 121.440 120.400 -0.014 0.000 2.271 401 D HA 0.248 4.888 4.640 0.000 0.000 0.206 401 D C 0.711 177.113 176.300 0.170 0.000 0.967 401 D CA 1.308 55.360 54.000 0.086 0.000 0.867 401 D CB 0.297 41.215 40.800 0.196 0.000 0.960 401 D HN 0.888 nan 8.370 nan 0.000 0.509 402 G N -0.731 108.123 108.800 0.090 0.000 2.355 402 G HA2 0.231 4.191 3.960 0.000 0.000 0.296 402 G HA3 0.231 4.191 3.960 0.000 0.000 0.296 402 G C -1.174 173.741 174.900 0.026 0.000 1.507 402 G CA -0.693 44.463 45.100 0.094 0.000 0.823 402 G HN -0.117 nan 8.290 nan 0.000 0.569 403 T N -0.739 113.848 114.554 0.055 0.000 2.897 403 T HA 0.468 4.818 4.350 0.000 0.000 0.294 403 T C 1.645 176.447 174.700 0.170 0.000 1.004 403 T CA 0.681 62.814 62.100 0.054 0.000 1.106 403 T CB 0.810 69.724 68.868 0.077 0.000 0.949 403 T HN 1.458 nan 8.240 nan 0.000 0.520 404 S N 2.328 118.094 115.700 0.110 0.000 2.556 404 S HA 0.120 4.590 4.470 0.000 0.000 0.216 404 S C 0.389 175.055 174.600 0.110 0.000 0.970 404 S CA -0.394 57.933 58.200 0.212 0.000 0.912 404 S CB 0.049 63.300 63.200 0.085 0.000 0.790 404 S HN 0.727 nan 8.310 nan 0.000 0.504 405 D N 3.014 123.421 120.400 0.012 0.000 2.359 405 D HA 0.238 4.878 4.640 0.000 0.000 0.250 405 D C 1.350 177.402 176.300 -0.413 0.000 1.264 405 D CA 0.231 54.136 54.000 -0.157 0.000 0.911 405 D CB 1.171 41.920 40.800 -0.086 0.000 1.056 405 D HN 0.272 nan 8.370 nan 0.000 0.499 406 S N 1.833 117.022 115.700 -0.851 0.000 2.419 406 S HA -0.212 4.258 4.470 0.000 0.000 0.233 406 S C 1.727 176.016 174.600 -0.519 0.000 1.016 406 S CA 1.076 58.485 58.200 -1.318 0.000 0.974 406 S CB -0.404 62.180 63.200 -1.026 0.000 0.786 406 S HN 0.410 nan 8.310 nan 0.000 0.492 407 S N 1.116 116.640 115.700 -0.294 0.000 2.603 407 S HA 0.566 5.036 4.470 0.000 0.000 0.220 407 S C 0.665 175.218 174.600 -0.078 0.000 0.967 407 S CA -0.094 58.019 58.200 -0.145 0.000 0.920 407 S CB -0.389 62.745 63.200 -0.109 0.000 0.773 407 S HN 0.777 nan 8.310 nan 0.000 0.529 408 A N 2.981 125.760 122.820 -0.068 0.000 2.279 408 A HA 0.730 5.050 4.320 0.000 0.000 0.303 408 A C -2.329 175.296 177.584 0.068 0.000 1.108 408 A CA -2.059 49.981 52.037 0.005 0.000 0.830 408 A CB 0.272 19.281 19.000 0.015 0.000 1.106 408 A HN 0.335 nan 8.150 nan 0.000 0.493 409 P HA 0.220 nan 4.420 nan 0.000 0.274 409 P C -0.542 176.828 177.300 0.115 0.000 1.237 409 P CA -0.114 63.037 63.100 0.085 0.000 0.793 409 P CB 0.545 32.279 31.700 0.056 0.000 0.977 410 R N -1.832 118.738 120.500 0.117 0.000 3.878 410 R HA -0.205 4.135 4.340 0.000 0.000 0.330 410 R C -0.057 176.330 176.300 0.146 0.000 1.186 410 R CA 0.374 56.542 56.100 0.112 0.000 0.885 410 R CB -3.283 27.071 30.300 0.090 0.000 1.377 410 R HN 0.597 nan 8.270 nan 0.000 0.523 411 F N 2.377 122.352 119.950 0.042 0.000 2.504 411 F HA 0.271 4.798 4.527 -0.000 0.000 0.369 411 F C 0.425 176.261 175.800 0.060 0.000 1.082 411 F CA -0.835 57.187 58.000 0.037 0.000 1.216 411 F CB 0.537 39.544 39.000 0.013 0.000 1.108 411 F HN -0.020 nan 8.300 nan 0.000 0.554 412 D N 3.992 123.945 120.400 -0.746 0.000 2.344 412 D HA 0.107 4.747 4.640 0.000 0.000 0.239 412 D C 0.832 176.523 176.300 -1.016 0.000 1.064 412 D CA 0.030 53.675 54.000 -0.591 0.000 0.829 412 D CB 1.991 42.770 40.800 -0.035 0.000 1.129 412 D HN 0.674 nan 8.370 nan 0.000 0.506 413 S N 3.336 118.519 115.700 -0.863 0.000 2.440 413 S HA -0.215 4.255 4.470 0.000 0.000 0.238 413 S C 1.528 175.883 174.600 -0.409 0.000 1.010 413 S CA 0.842 58.694 58.200 -0.580 0.000 0.972 413 S CB -0.401 62.623 63.200 -0.294 0.000 0.774 413 S HN 0.588 nan 8.310 nan 0.000 0.501 414 H N 0.289 119.151 119.070 -0.348 0.000 2.489 414 H HA 0.034 4.590 4.556 -0.000 0.000 0.293 414 H C 1.547 176.569 175.328 -0.509 0.000 1.066 414 H CA 1.196 56.981 56.048 -0.437 0.000 1.305 414 H CB -0.393 28.996 29.762 -0.622 0.000 1.386 414 H HN 0.513 nan 8.280 nan 0.000 0.551 415 c N 0.254 118.653 118.600 -0.335 0.000 2.613 415 c HA 0.352 4.922 4.570 0.000 0.000 0.273 415 c C 2.230 176.289 174.090 -0.051 0.000 1.304 415 c CA 0.430 56.624 56.329 -0.225 0.000 1.702 415 c CB -0.878 41.539 42.510 -0.156 0.000 1.792 415 c HN 0.521 nan 8.230 nan 0.000 0.588 416 A N -0.400 122.402 122.820 -0.031 0.000 2.431 416 A HA 0.414 4.734 4.320 0.000 0.000 0.239 416 A C 0.664 178.247 177.584 -0.002 0.000 1.230 416 A CA -0.069 52.010 52.037 0.071 0.000 0.928 416 A CB -0.015 19.124 19.000 0.233 0.000 1.006 416 A HN 0.497 nan 8.150 nan 0.000 0.520 417 L N -0.215 120.969 121.223 -0.065 0.000 2.479 417 L HA 0.082 4.422 4.340 0.000 0.000 0.270 417 L C -1.325 175.515 176.870 -0.049 0.000 1.236 417 L CA -1.284 53.515 54.840 -0.068 0.000 0.823 417 L CB 0.239 42.238 42.059 -0.100 0.000 1.098 417 L HN 0.040 nan 8.230 nan 0.000 0.500 418 P HA -0.164 nan 4.420 nan 0.000 0.218 418 P C 0.317 177.590 177.300 -0.047 0.000 1.148 418 P CA 1.160 64.239 63.100 -0.035 0.000 0.822 418 P CB 0.015 31.697 31.700 -0.031 0.000 0.784 419 D N -1.636 118.723 120.400 -0.069 0.000 2.358 419 D HA 0.204 4.844 4.640 0.000 0.000 0.224 419 D C 0.072 176.311 176.300 -0.102 0.000 1.123 419 D CA -0.444 53.501 54.000 -0.093 0.000 0.833 419 D CB -0.541 40.186 40.800 -0.121 0.000 0.946 419 D HN -0.011 nan 8.370 nan 0.000 0.505 420 A N 0.684 123.462 122.820 -0.071 0.000 2.287 420 A HA 0.523 4.843 4.320 0.000 0.000 0.317 420 A C -0.496 177.109 177.584 0.035 0.000 1.220 420 A CA -0.847 51.162 52.037 -0.047 0.000 0.835 420 A CB 0.727 19.674 19.000 -0.088 0.000 1.180 420 A HN 0.264 nan 8.150 nan 0.000 0.500 421 L N 2.098 123.388 121.223 0.112 0.000 2.453 421 L HA 0.305 4.645 4.340 0.000 0.000 0.272 421 L C 0.215 177.263 176.870 0.297 0.000 1.182 421 L CA 1.357 56.301 54.840 0.173 0.000 0.858 421 L CB 0.364 42.521 42.059 0.163 0.000 1.120 421 L HN 0.811 nan 8.230 nan 0.000 0.474 422 Q N 4.601 124.541 119.800 0.233 0.000 2.456 422 Q HA 0.583 4.923 4.340 0.000 0.000 0.283 422 Q C -2.344 173.763 176.000 0.178 0.000 1.084 422 Q CA -1.678 54.243 55.803 0.198 0.000 0.801 422 Q CB 1.637 30.429 28.738 0.090 0.000 1.434 422 Q HN 0.583 nan 8.270 nan 0.000 0.419 423 P HA 0.460 nan 4.420 nan 0.000 0.277 423 P C -1.639 175.560 177.300 -0.169 0.000 1.240 423 P CA -0.393 62.710 63.100 0.005 0.000 0.798 423 P CB 1.098 32.784 31.700 -0.023 0.000 0.979 424 A N 3.319 125.959 122.820 -0.299 0.000 2.355 424 A HA 0.715 5.035 4.320 0.000 0.000 0.317 424 A C -2.500 174.806 177.584 -0.464 0.000 1.094 424 A CA -1.736 49.846 52.037 -0.758 0.000 0.764 424 A CB 1.273 19.993 19.000 -0.468 0.000 1.230 424 A HN 0.436 nan 8.150 nan 0.000 0.448 425 P HA 0.134 nan 4.420 nan 0.000 0.279 425 P C -0.601 176.624 177.300 -0.125 0.000 1.282 425 P CA -0.293 62.666 63.100 -0.235 0.000 0.788 425 P CB 0.477 32.061 31.700 -0.194 0.000 1.139 426 Q N -0.710 119.065 119.800 -0.042 0.000 2.479 426 Q HA 0.180 4.520 4.340 0.000 0.000 0.267 426 Q C 0.264 176.274 176.000 0.016 0.000 1.071 426 Q CA 0.311 56.119 55.803 0.008 0.000 0.935 426 Q CB -0.036 28.721 28.738 0.031 0.000 1.295 426 Q HN 0.530 nan 8.270 nan 0.000 0.476 427 A N 0.487 123.332 122.820 0.042 0.000 2.546 427 A HA 0.391 4.711 4.320 0.000 0.000 0.243 427 A C 1.215 178.827 177.584 0.048 0.000 1.063 427 A CA 0.854 52.918 52.037 0.045 0.000 0.757 427 A CB -0.419 18.623 19.000 0.071 0.000 0.991 427 A HN 0.945 nan 8.150 nan 0.000 0.503 428 G N 0.965 109.784 108.800 0.032 0.000 2.299 428 G HA2 0.117 4.077 3.960 0.000 0.000 0.237 428 G HA3 0.117 4.077 3.960 0.000 0.000 0.237 428 G C 0.729 175.717 174.900 0.147 0.000 1.027 428 G CA 0.498 45.641 45.100 0.072 0.000 0.619 428 G HN 2.216 nan 8.290 nan 0.000 0.513 429 A N 0.595 123.488 122.820 0.122 0.000 2.366 429 A HA 0.473 4.793 4.320 0.000 0.000 0.249 429 A C 0.416 178.135 177.584 0.224 0.000 1.084 429 A CA 0.199 52.332 52.037 0.160 0.000 0.794 429 A CB 0.204 19.259 19.000 0.093 0.000 1.034 429 A HN 0.943 nan 8.150 nan 0.000 0.491 430 W N 2.554 123.889 121.300 0.059 0.000 2.303 430 W HA 0.308 4.968 4.660 -0.000 0.000 0.318 430 W C -1.432 175.194 176.519 0.178 0.000 1.362 430 W CA 0.034 57.435 57.345 0.093 0.000 1.234 430 W CB 0.636 30.103 29.460 0.011 0.000 1.248 430 W HN 0.472 nan 8.180 nan 0.000 0.546 431 F N 6.969 126.637 119.950 -0.470 0.000 2.363 431 F HA 0.107 4.634 4.527 0.000 0.000 0.366 431 F C 1.111 176.679 175.800 -0.387 0.000 1.083 431 F CA -1.209 56.620 58.000 -0.284 0.000 1.176 431 F CB 0.482 39.366 39.000 -0.193 0.000 1.432 431 F HN 0.463 nan 8.300 nan 0.000 0.482 432 Q N 4.523 124.395 119.800 0.120 0.000 2.045 432 Q HA -0.179 4.161 4.340 0.000 0.000 0.206 432 Q C 2.030 178.093 176.000 0.105 0.000 0.991 432 Q CA 2.714 58.612 55.803 0.157 0.000 0.851 432 Q CB -0.250 28.672 28.738 0.307 0.000 0.911 432 Q HN 0.687 nan 8.270 nan 0.000 0.418 433 A N -0.919 121.960 122.820 0.098 0.000 1.940 433 A HA -0.220 4.100 4.320 0.000 0.000 0.219 433 A C 2.077 179.453 177.584 -0.346 0.000 1.176 433 A CA 1.700 53.693 52.037 -0.073 0.000 0.631 433 A CB -1.096 17.919 19.000 0.026 0.000 0.814 433 A HN 0.636 nan 8.150 nan 0.000 0.446 434 Y N -1.494 118.295 120.300 -0.852 0.000 2.314 434 Y HA -0.089 4.461 4.550 0.000 0.000 0.293 434 Y C 1.943 177.570 175.900 -0.455 0.000 1.129 434 Y CA 1.574 59.184 58.100 -0.817 0.000 1.201 434 Y CB -0.314 37.442 38.460 -1.173 0.000 0.999 434 Y HN 0.383 nan 8.280 nan 0.000 0.541 435 F N -0.517 119.230 119.950 -0.338 0.000 2.102 435 F HA -0.196 4.331 4.527 0.000 0.000 0.298 435 F C 2.051 177.760 175.800 -0.151 0.000 1.105 435 F CA 1.686 59.554 58.000 -0.219 0.000 1.239 435 F CB -0.808 38.111 39.000 -0.134 0.000 0.991 435 F HN -0.164 nan 8.300 nan 0.000 0.474 436 V N 0.959 120.802 119.914 -0.119 0.000 2.407 436 V HA -0.341 3.779 4.120 0.000 0.000 0.248 436 V C 2.478 178.389 176.094 -0.304 0.000 1.055 436 V CA 2.243 64.438 62.300 -0.174 0.000 1.049 436 V CB -0.963 30.849 31.823 -0.019 0.000 0.662 436 V HN 0.531 nan 8.190 nan 0.000 0.455 437 Q N -0.177 119.385 119.800 -0.397 0.000 2.061 437 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 437 Q C 2.286 177.982 176.000 -0.506 0.000 0.984 437 Q CA 1.996 57.525 55.803 -0.457 0.000 0.846 437 Q CB -0.187 28.165 28.738 -0.644 0.000 0.902 437 Q HN 0.612 nan 8.270 nan 0.000 0.421 438 L N 0.356 121.155 121.223 -0.706 0.000 2.046 438 L HA -0.209 4.131 4.340 0.000 0.000 0.208 438 L C 2.565 179.093 176.870 -0.569 0.000 1.077 438 L CA 0.660 54.984 54.840 -0.861 0.000 0.747 438 L CB -0.489 40.674 42.059 -1.493 0.000 0.896 438 L HN 0.336 nan 8.230 nan 0.000 0.432 439 L N -0.624 120.345 121.223 -0.424 0.000 2.046 439 L HA -0.165 4.175 4.340 0.000 0.000 0.208 439 L C 2.431 179.314 176.870 0.022 0.000 1.077 439 L CA 2.055 56.878 54.840 -0.027 0.000 0.747 439 L CB -0.756 41.145 42.059 -0.264 0.000 0.896 439 L HN 0.131 nan 8.230 nan 0.000 0.432 440 T N -0.187 114.310 114.554 -0.095 0.000 2.777 440 T HA -0.143 4.207 4.350 0.000 0.000 0.266 440 T C 1.473 176.150 174.700 -0.039 0.000 1.040 440 T CA 1.968 64.035 62.100 -0.054 0.000 1.141 440 T CB -0.475 68.337 68.868 -0.094 0.000 0.868 440 T HN 0.502 nan 8.240 nan 0.000 0.444 441 N N 1.099 119.744 118.700 -0.091 0.000 2.383 441 N HA 0.351 5.091 4.740 0.000 0.000 0.192 441 N C 0.296 175.802 175.510 -0.008 0.000 1.141 441 N CA -0.568 52.438 53.050 -0.072 0.000 0.851 441 N CB 0.145 38.550 38.487 -0.137 0.000 0.976 441 N HN 0.305 nan 8.380 nan 0.000 0.465 442 A N 1.697 124.567 122.820 0.084 0.000 2.531 442 A HA 0.087 4.407 4.320 0.000 0.000 0.236 442 A C 0.238 177.888 177.584 0.110 0.000 1.062 442 A CA 0.470 52.637 52.037 0.216 0.000 0.760 442 A CB 0.022 19.334 19.000 0.520 0.000 0.995 442 A HN 0.407 nan 8.150 nan 0.000 0.501 443 N N 1.709 120.467 118.700 0.095 0.000 2.655 443 N HA 0.414 5.154 4.740 0.000 0.000 0.277 443 N C -3.328 172.197 175.510 0.025 0.000 1.177 443 N CA -1.147 51.919 53.050 0.028 0.000 0.882 443 N CB 1.574 40.075 38.487 0.022 0.000 1.481 443 N HN 0.235 nan 8.380 nan 0.000 0.547 444 P HA 0.013 nan 4.420 nan 0.000 0.265 444 P C -0.392 176.793 177.300 -0.192 0.000 1.187 444 P CA 0.065 63.094 63.100 -0.118 0.000 0.766 444 P CB 0.648 32.246 31.700 -0.169 0.000 0.820 445 S N 1.594 117.209 115.700 -0.140 0.000 2.585 445 S HA 0.233 4.703 4.470 0.000 0.000 0.273 445 S C 0.456 174.929 174.600 -0.212 0.000 1.339 445 S CA -0.193 57.951 58.200 -0.092 0.000 1.028 445 S CB -0.194 62.999 63.200 -0.012 0.000 0.906 445 S HN 0.249 nan 8.310 nan 0.000 0.528 446 F N 1.858 121.847 119.950 0.065 0.000 2.622 446 F HA 0.386 4.913 4.527 0.000 0.000 0.288 446 F C 0.940 176.764 175.800 0.041 0.000 1.120 446 F CA -0.101 57.930 58.000 0.052 0.000 1.423 446 F CB -0.041 38.999 39.000 0.066 0.000 1.127 446 F HN 0.339 nan 8.300 nan 0.000 0.588 447 L N 0.000 121.347 121.223 0.207 0.000 2.949 447 L HA 0.000 4.340 4.340 0.000 0.000 0.249 447 L CA 0.000 54.914 54.840 0.124 0.000 0.813 447 L CB 0.000 42.117 42.059 0.096 0.000 0.961 447 L HN 0.000 nan 8.230 nan 0.000 0.502