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 1ocb_1_B DATA FIRST_RESID 90 DATA SEQUENCE NGNPFEGVQL WANNYYRSEV HTLAIPQITD PALRAAASAV AEVPSFQWLD DATA SEQUENCE RNVTVDTLLV QTLSEIREAN QAGANPQYAA QIVVYDLPDR DcAAAASNGE DATA SEQUENCE WAIANNGVNN YKAYINRIRE ILISFSDVRT ILVIEPDSLA NMVTNMNVPK DATA SEQUENCE cSGAASTYRE LTIYALKQLD LPHVAMYMDA GHAGWLGWPA NIQPAAELFA DATA SEQUENCE KIYEDAGKPR AVRGLATNVA NYNAWSVSSP PPYTSPNPNY DEKHYIEAFR DATA SEQUENCE PLLEARGFPA QFIVDQGRSG KQPTGQKEWG HWcNAIGTGF GMRPTANTGH DATA SEQUENCE QYVDAFVWVK PGGECDGTSD TTAARYDYHc GLEDALKPAP EAGQWFNEYF DATA SEQUENCE IQLLRNANPP F 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 90 N HA 0.000 nan 4.740 nan 0.000 0.220 90 N C 0.000 175.526 175.510 0.027 0.000 1.280 90 N CA 0.000 53.063 53.050 0.022 0.000 0.885 90 N CB 0.000 38.498 38.487 0.019 0.000 1.341 91 G N 0.768 109.581 108.800 0.022 0.000 2.370 91 G HA2 0.201 4.162 3.960 0.001 0.000 0.272 91 G HA3 0.201 4.162 3.960 0.001 0.000 0.272 91 G C -0.451 174.478 174.900 0.049 0.000 1.208 91 G CA -0.221 44.896 45.100 0.029 0.000 0.856 91 G HN 0.325 nan 8.290 nan 0.000 0.500 92 N N 3.286 122.030 118.700 0.073 0.000 2.434 92 N HA 0.074 4.814 4.740 0.001 0.000 0.268 92 N C -0.928 174.656 175.510 0.123 0.000 1.256 92 N CA -1.951 51.178 53.050 0.131 0.000 0.914 92 N CB 1.512 40.078 38.487 0.132 0.000 1.088 92 N HN 0.176 nan 8.380 nan 0.000 0.478 93 P HA -0.045 nan 4.420 nan 0.000 0.230 93 P C 0.570 177.772 177.300 -0.163 0.000 1.158 93 P CA 0.884 63.960 63.100 -0.040 0.000 0.769 93 P CB -0.023 31.619 31.700 -0.097 0.000 0.807 94 F N -0.165 119.818 119.950 0.054 0.000 2.789 94 F HA 0.127 4.655 4.527 0.001 0.000 0.300 94 F C 1.345 177.146 175.800 0.002 0.000 1.132 94 F CA 0.255 58.268 58.000 0.023 0.000 1.404 94 F CB -0.154 38.851 39.000 0.008 0.000 1.114 94 F HN -0.205 nan 8.300 nan 0.000 0.584 95 E N 0.222 120.505 120.200 0.139 0.000 2.283 95 E HA 0.341 4.691 4.350 0.001 0.000 0.278 95 E C 1.078 177.696 176.600 0.030 0.000 1.027 95 E CA 0.386 56.830 56.400 0.072 0.000 0.843 95 E CB 1.223 30.958 29.700 0.057 0.000 1.062 95 E HN 0.296 nan 8.360 nan 0.000 0.401 96 G N 1.453 110.261 108.800 0.013 0.000 2.148 96 G HA2 -0.255 3.706 3.960 0.001 0.000 0.254 96 G HA3 -0.255 3.706 3.960 0.001 0.000 0.254 96 G C 0.174 175.058 174.900 -0.026 0.000 0.981 96 G CA 0.485 45.580 45.100 -0.008 0.000 0.670 96 G HN 0.549 nan 8.290 nan 0.000 0.528 97 V N -3.831 116.068 119.914 -0.025 0.000 3.078 97 V HA 0.864 4.984 4.120 0.001 0.000 0.311 97 V C -0.277 175.785 176.094 -0.053 0.000 1.138 97 V CA -1.318 60.952 62.300 -0.050 0.000 1.007 97 V CB 1.816 33.613 31.823 -0.043 0.000 1.045 97 V HN 0.319 nan 8.190 nan 0.000 0.432 98 Q N 2.154 121.880 119.800 -0.123 0.000 2.222 98 Q HA 0.673 5.014 4.340 0.001 0.000 0.252 98 Q C -1.128 174.924 176.000 0.087 0.000 0.926 98 Q CA -0.706 55.040 55.803 -0.095 0.000 0.899 98 Q CB 2.490 31.016 28.738 -0.353 0.000 1.250 98 Q HN 0.705 nan 8.270 nan 0.000 0.441 99 L N 1.719 123.035 121.223 0.156 0.000 2.265 99 L HA 0.273 4.614 4.340 0.001 0.000 0.288 99 L C -0.233 176.837 176.870 0.333 0.000 1.058 99 L CA -0.627 54.337 54.840 0.206 0.000 0.809 99 L CB 0.520 42.657 42.059 0.130 0.000 1.179 99 L HN 0.541 nan 8.230 nan 0.000 0.429 100 W N 4.173 125.562 121.300 0.149 0.000 2.251 100 W HA 0.321 4.982 4.660 0.001 0.000 0.327 100 W C -0.363 176.134 176.519 -0.037 0.000 1.361 100 W CA -0.735 56.616 57.345 0.010 0.000 1.234 100 W CB 0.926 30.331 29.460 -0.093 0.000 1.212 100 W HN 0.530 nan 8.180 nan 0.000 0.557 101 A N 6.017 128.537 122.820 -0.500 0.000 2.269 101 A HA 0.226 4.547 4.320 0.001 0.000 0.302 101 A C -0.090 177.160 177.584 -0.557 0.000 1.266 101 A CA -0.590 51.221 52.037 -0.377 0.000 0.894 101 A CB -0.110 18.701 19.000 -0.315 0.000 1.147 101 A HN 0.720 nan 8.150 nan 0.000 0.537 102 N N 1.505 120.115 118.700 -0.150 0.000 2.467 102 N HA 0.058 4.798 4.740 0.001 0.000 0.262 102 N C 0.378 175.752 175.510 -0.226 0.000 1.234 102 N CA -0.215 52.796 53.050 -0.066 0.000 0.952 102 N CB 0.436 39.033 38.487 0.185 0.000 1.158 102 N HN 0.501 nan 8.380 nan 0.000 0.463 103 N N -0.561 117.865 118.700 -0.457 0.000 2.494 103 N HA -0.026 4.715 4.740 0.001 0.000 0.182 103 N C 0.252 175.523 175.510 -0.399 0.000 1.076 103 N CA 0.637 53.425 53.050 -0.437 0.000 0.908 103 N CB -0.077 38.176 38.487 -0.390 0.000 0.967 103 N HN 0.604 nan 8.380 nan 0.000 0.449 104 Y N -1.174 119.196 120.300 0.118 0.000 2.206 104 Y HA -0.029 4.522 4.550 0.001 0.000 0.292 104 Y C 1.984 177.949 175.900 0.108 0.000 1.123 104 Y CA 0.845 59.010 58.100 0.108 0.000 1.142 104 Y CB -1.141 37.408 38.460 0.147 0.000 1.006 104 Y HN 0.098 nan 8.280 nan 0.000 0.518 105 Y N 1.341 121.729 120.300 0.147 0.000 2.181 105 Y HA -0.224 4.327 4.550 0.001 0.000 0.288 105 Y C 2.820 178.706 175.900 -0.023 0.000 1.146 105 Y CA 1.769 59.930 58.100 0.102 0.000 1.164 105 Y CB -0.306 38.270 38.460 0.194 0.000 0.982 105 Y HN 0.003 nan 8.280 nan 0.000 0.515 106 R N -0.436 120.092 120.500 0.046 0.000 2.091 106 R HA -0.166 4.175 4.340 0.001 0.000 0.238 106 R C 2.254 178.502 176.300 -0.087 0.000 1.136 106 R CA 1.903 57.991 56.100 -0.021 0.000 0.959 106 R CB -0.432 29.851 30.300 -0.028 0.000 0.856 106 R HN 0.305 nan 8.270 nan 0.000 0.437 107 S N 0.622 116.256 115.700 -0.110 0.000 2.368 107 S HA -0.135 4.336 4.470 0.001 0.000 0.225 107 S C 1.590 176.033 174.600 -0.262 0.000 1.030 107 S CA 1.486 59.613 58.200 -0.121 0.000 0.999 107 S CB -0.145 63.024 63.200 -0.051 0.000 0.844 107 S HN 0.464 nan 8.310 nan 0.000 0.459 108 E N 0.566 120.516 120.200 -0.416 0.000 2.051 108 E HA -0.117 4.234 4.350 0.001 0.000 0.192 108 E C 2.134 178.047 176.600 -1.146 0.000 0.991 108 E CA 1.325 57.240 56.400 -0.808 0.000 0.799 108 E CB -0.234 28.844 29.700 -1.037 0.000 0.748 108 E HN 0.266 nan 8.360 nan 0.000 0.449 109 V N 1.071 120.352 119.914 -1.056 0.000 2.358 109 V HA -0.232 3.889 4.120 0.001 0.000 0.246 109 V C 2.109 177.839 176.094 -0.607 0.000 1.047 109 V CA 1.724 63.453 62.300 -0.952 0.000 1.035 109 V CB -0.543 30.843 31.823 -0.729 0.000 0.658 109 V HN 0.354 nan 8.190 nan 0.000 0.452 110 H N 0.196 119.046 119.070 -0.366 0.000 2.436 110 H HA -0.043 4.513 4.556 0.001 0.000 0.294 110 H C 2.493 177.698 175.328 -0.204 0.000 1.048 110 H CA 1.994 57.907 56.048 -0.224 0.000 1.353 110 H CB 0.043 29.706 29.762 -0.165 0.000 1.414 110 H HN 0.632 nan 8.280 nan 0.000 0.536 111 T N -1.914 112.551 114.554 -0.148 0.000 3.051 111 T HA 0.120 4.470 4.350 0.001 0.000 0.255 111 T C 1.982 176.579 174.700 -0.172 0.000 1.085 111 T CA 0.151 62.173 62.100 -0.131 0.000 1.109 111 T CB -0.086 68.715 68.868 -0.113 0.000 0.921 111 T HN 0.119 nan 8.240 nan 0.000 0.488 112 L N -0.115 120.922 121.223 -0.310 0.000 2.515 112 L HA 0.558 4.898 4.340 0.001 0.000 0.202 112 L C 3.059 179.804 176.870 -0.208 0.000 1.056 112 L CA 0.583 55.251 54.840 -0.287 0.000 0.847 112 L CB -0.586 41.194 42.059 -0.465 0.000 1.131 112 L HN 0.251 nan 8.230 nan 0.000 0.484 113 A N 0.690 123.302 122.820 -0.347 0.000 1.850 113 A HA -0.009 4.311 4.320 0.001 0.000 0.212 113 A C 2.149 179.724 177.584 -0.015 0.000 1.208 113 A CA 0.983 52.975 52.037 -0.074 0.000 0.609 113 A CB -0.602 18.264 19.000 -0.222 0.000 0.860 113 A HN 0.227 nan 8.150 nan 0.000 0.448 114 I N 0.381 120.889 120.570 -0.104 0.000 2.208 114 I HA -0.168 4.003 4.170 0.001 0.000 0.245 114 I C -0.762 175.352 176.117 -0.004 0.000 1.097 114 I CA 1.307 62.581 61.300 -0.044 0.000 1.363 114 I CB -0.836 37.092 38.000 -0.120 0.000 1.051 114 I HN 0.243 nan 8.210 nan 0.000 0.413 115 P HA -0.134 nan 4.420 nan 0.000 0.230 115 P C 1.006 178.321 177.300 0.025 0.000 1.158 115 P CA 1.193 64.297 63.100 0.006 0.000 0.769 115 P CB -0.036 31.660 31.700 -0.006 0.000 0.807 116 Q N -1.128 118.697 119.800 0.043 0.000 2.282 116 Q HA 0.209 4.549 4.340 0.001 0.000 0.206 116 Q C 0.295 176.342 176.000 0.077 0.000 0.878 116 Q CA -0.026 55.817 55.803 0.066 0.000 0.944 116 Q CB 0.358 29.152 28.738 0.093 0.000 1.100 116 Q HN 0.315 nan 8.270 nan 0.000 0.509 117 I N 0.289 120.904 120.570 0.075 0.000 2.339 117 I HA 0.121 4.292 4.170 0.001 0.000 0.290 117 I C 0.679 176.829 176.117 0.055 0.000 0.994 117 I CA -0.126 61.222 61.300 0.079 0.000 1.191 117 I CB 1.999 40.063 38.000 0.107 0.000 1.343 117 I HN -0.055 nan 8.210 nan 0.000 0.458 118 T N 2.004 116.586 114.554 0.047 0.000 3.010 118 T HA -0.036 4.314 4.350 0.001 0.000 0.252 118 T C 0.450 175.170 174.700 0.033 0.000 1.047 118 T CA 0.272 62.394 62.100 0.036 0.000 1.140 118 T CB -0.198 68.688 68.868 0.031 0.000 0.885 118 T HN 0.641 nan 8.240 nan 0.000 0.464 119 D N 2.297 122.718 120.400 0.034 0.000 2.401 119 D HA 0.070 4.711 4.640 0.001 0.000 0.254 119 D C -1.670 174.650 176.300 0.033 0.000 1.192 119 D CA -1.645 52.373 54.000 0.030 0.000 0.885 119 D CB 1.266 42.083 40.800 0.028 0.000 1.147 119 D HN -0.021 nan 8.370 nan 0.000 0.478 120 P HA -0.160 nan 4.420 nan 0.000 0.216 120 P C 0.866 178.188 177.300 0.036 0.000 1.150 120 P CA 1.256 64.375 63.100 0.031 0.000 0.837 120 P CB 0.083 31.799 31.700 0.027 0.000 0.786 121 A N -0.641 122.200 122.820 0.035 0.000 1.898 121 A HA -0.139 4.181 4.320 0.001 0.000 0.216 121 A C 2.242 179.855 177.584 0.048 0.000 1.181 121 A CA 1.301 53.363 52.037 0.042 0.000 0.620 121 A CB -1.589 17.434 19.000 0.038 0.000 0.819 121 A HN 0.119 nan 8.150 nan 0.000 0.442 122 L N -1.194 120.055 121.223 0.043 0.000 2.141 122 L HA -0.147 4.193 4.340 0.001 0.000 0.209 122 L C 2.869 179.772 176.870 0.055 0.000 1.094 122 L CA 1.070 55.937 54.840 0.045 0.000 0.763 122 L CB -0.366 41.718 42.059 0.041 0.000 0.908 122 L HN 0.384 nan 8.230 nan 0.000 0.437 123 R N -0.239 120.292 120.500 0.051 0.000 2.073 123 R HA -0.130 4.211 4.340 0.001 0.000 0.234 123 R C 2.433 178.753 176.300 0.034 0.000 1.134 123 R CA 1.345 57.472 56.100 0.045 0.000 0.952 123 R CB -0.486 29.837 30.300 0.037 0.000 0.850 123 R HN 0.321 nan 8.270 nan 0.000 0.433 124 A N 1.301 124.146 122.820 0.042 0.000 1.902 124 A HA -0.132 4.189 4.320 0.001 0.000 0.217 124 A C 2.373 179.988 177.584 0.052 0.000 1.181 124 A CA 1.756 53.822 52.037 0.048 0.000 0.623 124 A CB -0.682 18.350 19.000 0.054 0.000 0.818 124 A HN 0.408 nan 8.150 nan 0.000 0.443 125 A N -0.246 122.609 122.820 0.059 0.000 1.930 125 A HA 0.192 4.512 4.320 0.001 0.000 0.217 125 A C 2.490 180.033 177.584 -0.069 0.000 1.175 125 A CA 1.986 54.060 52.037 0.062 0.000 0.627 125 A CB -0.957 18.101 19.000 0.096 0.000 0.815 125 A HN 1.045 nan 8.150 nan 0.000 0.443 126 A N -0.758 122.059 122.820 -0.005 0.000 1.902 126 A HA -0.103 4.218 4.320 0.001 0.000 0.217 126 A C 2.473 180.041 177.584 -0.027 0.000 1.181 126 A CA 2.118 54.204 52.037 0.082 0.000 0.623 126 A CB -0.936 18.214 19.000 0.251 0.000 0.818 126 A HN 0.583 nan 8.150 nan 0.000 0.443 127 S N -0.449 115.211 115.700 -0.066 0.000 2.399 127 S HA -0.026 4.444 4.470 0.001 0.000 0.231 127 S C 2.094 176.697 174.600 0.005 0.000 1.022 127 S CA 1.533 59.695 58.200 -0.064 0.000 0.983 127 S CB -0.414 62.805 63.200 0.031 0.000 0.803 127 S HN 0.786 nan 8.310 nan 0.000 0.480 128 A N 0.429 123.243 122.820 -0.009 0.000 1.897 128 A HA 0.067 4.387 4.320 0.001 0.000 0.215 128 A C 2.347 179.881 177.584 -0.083 0.000 1.181 128 A CA 1.444 53.499 52.037 0.030 0.000 0.620 128 A CB -1.078 18.026 19.000 0.174 0.000 0.821 128 A HN 0.501 nan 8.150 nan 0.000 0.443 129 V N -0.082 119.588 119.914 -0.406 0.000 2.626 129 V HA -0.095 4.025 4.120 0.001 0.000 0.252 129 V C 2.691 178.800 176.094 0.024 0.000 1.067 129 V CA 1.829 63.816 62.300 -0.522 0.000 1.081 129 V CB -0.624 30.583 31.823 -1.027 0.000 0.686 129 V HN 0.581 nan 8.190 nan 0.000 0.468 130 A N -0.391 122.480 122.820 0.085 0.000 2.024 130 A HA -0.184 4.137 4.320 0.001 0.000 0.220 130 A C 1.945 179.624 177.584 0.159 0.000 1.164 130 A CA 1.815 53.958 52.037 0.178 0.000 0.643 130 A CB -0.329 18.699 19.000 0.047 0.000 0.806 130 A HN 0.613 nan 8.150 nan 0.000 0.451 131 E N -0.309 119.923 120.200 0.055 0.000 2.479 131 E HA 0.129 4.480 4.350 0.001 0.000 0.193 131 E C -0.004 176.558 176.600 -0.063 0.000 1.049 131 E CA -0.039 56.351 56.400 -0.016 0.000 0.870 131 E CB -0.120 29.568 29.700 -0.019 0.000 0.944 131 E HN 0.326 nan 8.360 nan 0.000 0.492 132 V N 4.777 124.638 119.914 -0.088 0.000 2.521 132 V HA 0.070 4.190 4.120 0.001 0.000 0.286 132 V C -2.057 173.907 176.094 -0.216 0.000 1.034 132 V CA -1.111 61.029 62.300 -0.266 0.000 1.045 132 V CB 0.644 32.102 31.823 -0.608 0.000 0.974 132 V HN 0.012 nan 8.190 nan 0.000 0.480 133 P HA 0.201 nan 4.420 nan 0.000 0.274 133 P C -0.284 177.019 177.300 0.005 0.000 1.470 133 P CA -0.081 62.974 63.100 -0.075 0.000 1.001 133 P CB 0.540 32.221 31.700 -0.032 0.000 1.332 134 S N 2.997 118.749 115.700 0.087 0.000 2.687 134 S HA 0.536 5.007 4.470 0.001 0.000 0.283 134 S C 0.036 174.824 174.600 0.314 0.000 1.170 134 S CA -0.670 57.706 58.200 0.293 0.000 1.008 134 S CB 0.475 63.850 63.200 0.292 0.000 1.026 134 S HN 0.076 nan 8.310 nan 0.000 0.541 135 F N 1.290 121.400 119.950 0.267 0.000 2.518 135 F HA 0.266 4.793 4.527 0.001 0.000 0.359 135 F C 1.108 177.114 175.800 0.343 0.000 1.118 135 F CA 0.143 58.279 58.000 0.227 0.000 1.287 135 F CB 0.603 39.655 39.000 0.086 0.000 1.132 135 F HN 0.640 nan 8.300 nan 0.000 0.587 136 Q N 2.871 122.918 119.800 0.411 0.000 2.243 136 Q HA 0.236 4.576 4.340 0.001 0.000 0.252 136 Q C -1.738 174.521 176.000 0.432 0.000 0.909 136 Q CA -0.666 55.417 55.803 0.467 0.000 0.922 136 Q CB 0.784 29.746 28.738 0.373 0.000 1.215 136 Q HN 0.606 nan 8.270 nan 0.000 0.427 137 W N 4.439 125.880 121.300 0.235 0.000 2.429 137 W HA 0.361 5.021 4.660 0.001 0.000 0.314 137 W C -0.642 175.989 176.519 0.187 0.000 1.062 137 W CA -0.547 56.925 57.345 0.213 0.000 1.211 137 W CB 1.020 30.588 29.460 0.180 0.000 1.305 137 W HN 0.535 nan 8.180 nan 0.000 0.476 138 L N 5.025 126.479 121.223 0.384 0.000 2.536 138 L HA 0.083 4.423 4.340 0.001 0.000 0.242 138 L C 1.238 178.349 176.870 0.402 0.000 1.280 138 L CA -0.038 55.002 54.840 0.332 0.000 1.221 138 L CB -0.303 41.917 42.059 0.268 0.000 1.449 138 L HN 0.534 nan 8.230 nan 0.000 0.405 139 D N 0.336 120.957 120.400 0.368 0.000 2.348 139 D HA -0.041 4.600 4.640 0.001 0.000 0.211 139 D C 0.678 177.013 176.300 0.059 0.000 0.998 139 D CA 0.154 54.355 54.000 0.334 0.000 0.873 139 D CB 0.585 41.622 40.800 0.396 0.000 0.925 139 D HN 0.329 nan 8.370 nan 0.000 0.524 140 R N -0.331 120.188 120.500 0.033 0.000 2.725 140 R HA 0.231 4.572 4.340 0.001 0.000 0.277 140 R C 0.291 176.570 176.300 -0.035 0.000 0.987 140 R CA -0.688 55.338 56.100 -0.123 0.000 0.901 140 R CB 1.198 31.452 30.300 -0.076 0.000 1.207 140 R HN -0.213 nan 8.270 nan 0.000 0.463 141 N N 0.724 119.328 118.700 -0.160 0.000 2.149 141 N HA -0.165 4.576 4.740 0.001 0.000 0.188 141 N C 1.432 177.035 175.510 0.155 0.000 1.019 141 N CA 1.298 54.421 53.050 0.123 0.000 0.857 141 N CB 0.074 38.672 38.487 0.184 0.000 0.997 141 N HN 0.354 nan 8.380 nan 0.000 0.426 142 V N 0.489 120.448 119.914 0.075 0.000 2.660 142 V HA -0.226 3.895 4.120 0.001 0.000 0.257 142 V C 2.051 178.179 176.094 0.057 0.000 1.088 142 V CA 2.411 64.752 62.300 0.068 0.000 1.106 142 V CB -1.180 30.666 31.823 0.038 0.000 0.686 142 V HN 0.762 nan 8.190 nan 0.000 0.481 143 T N -3.492 111.099 114.554 0.061 0.000 3.035 143 T HA -0.088 4.263 4.350 0.001 0.000 0.268 143 T C 1.712 176.435 174.700 0.039 0.000 1.109 143 T CA 1.400 63.520 62.100 0.033 0.000 1.119 143 T CB -0.145 68.750 68.868 0.046 0.000 0.900 143 T HN 0.309 nan 8.240 nan 0.000 0.503 144 V N 2.190 122.147 119.914 0.072 0.000 2.270 144 V HA -0.110 4.011 4.120 0.001 0.000 0.245 144 V C 2.457 178.570 176.094 0.032 0.000 1.043 144 V CA 1.984 64.306 62.300 0.037 0.000 1.014 144 V CB -0.463 31.379 31.823 0.032 0.000 0.645 144 V HN 0.497 nan 8.190 nan 0.000 0.447 145 D N -0.652 119.778 120.400 0.050 0.000 2.340 145 D HA -0.003 4.637 4.640 0.001 0.000 0.220 145 D C 1.759 178.085 176.300 0.044 0.000 1.039 145 D CA 1.202 55.232 54.000 0.051 0.000 0.866 145 D CB 0.493 41.328 40.800 0.059 0.000 0.913 145 D HN 0.690 nan 8.370 nan 0.000 0.523 146 T N -2.431 112.141 114.554 0.029 0.000 3.571 146 T HA 0.111 4.462 4.350 0.001 0.000 0.217 146 T C 2.200 176.904 174.700 0.007 0.000 0.925 146 T CA -0.265 61.847 62.100 0.020 0.000 1.376 146 T CB -0.392 68.481 68.868 0.009 0.000 1.375 146 T HN -0.073 nan 8.240 nan 0.000 0.404 147 L N 0.923 122.116 121.223 -0.051 0.000 2.141 147 L HA 0.119 4.459 4.340 0.001 0.000 0.209 147 L C 2.680 179.554 176.870 0.007 0.000 1.094 147 L CA 0.853 55.625 54.840 -0.114 0.000 0.763 147 L CB -0.746 41.054 42.059 -0.432 0.000 0.908 147 L HN 0.223 nan 8.230 nan 0.000 0.437 148 L N -0.213 121.003 121.223 -0.012 0.000 2.027 148 L HA -0.118 4.223 4.340 0.001 0.000 0.206 148 L C 2.403 179.207 176.870 -0.110 0.000 1.074 148 L CA 1.595 56.418 54.840 -0.028 0.000 0.745 148 L CB -0.406 41.636 42.059 -0.028 0.000 0.898 148 L HN -0.118 nan 8.230 nan 0.000 0.433 149 V N -0.235 119.632 119.914 -0.078 0.000 2.332 149 V HA -0.319 3.801 4.120 0.001 0.000 0.248 149 V C 2.647 178.657 176.094 -0.140 0.000 1.055 149 V CA 1.928 64.159 62.300 -0.114 0.000 1.038 149 V CB -0.733 31.118 31.823 0.048 0.000 0.651 149 V HN 0.598 nan 8.190 nan 0.000 0.450 150 Q N 0.299 120.088 119.800 -0.019 0.000 2.020 150 Q HA -0.187 4.153 4.340 0.001 0.000 0.202 150 Q C 2.245 178.221 176.000 -0.040 0.000 0.982 150 Q CA 2.729 58.547 55.803 0.026 0.000 0.838 150 Q CB -0.883 27.945 28.738 0.150 0.000 0.899 150 Q HN 0.606 nan 8.270 nan 0.000 0.423 151 T N 1.002 115.560 114.554 0.007 0.000 2.684 151 T HA -0.143 4.207 4.350 0.001 0.000 0.267 151 T C 1.699 176.141 174.700 -0.430 0.000 1.036 151 T CA 1.566 63.597 62.100 -0.115 0.000 1.148 151 T CB -0.348 68.547 68.868 0.046 0.000 0.863 151 T HN 0.245 nan 8.240 nan 0.000 0.436 152 L N 0.676 121.593 121.223 -0.510 0.000 2.083 152 L HA -0.094 4.247 4.340 0.001 0.000 0.209 152 L C 2.843 179.292 176.870 -0.701 0.000 1.083 152 L CA 0.928 55.295 54.840 -0.788 0.000 0.752 152 L CB -0.538 40.727 42.059 -1.325 0.000 0.899 152 L HN 0.240 nan 8.230 nan 0.000 0.433 153 S N -0.396 115.000 115.700 -0.507 0.000 2.368 153 S HA -0.171 4.300 4.470 0.001 0.000 0.224 153 S C 1.822 176.326 174.600 -0.159 0.000 1.029 153 S CA 1.158 59.291 58.200 -0.111 0.000 0.988 153 S CB -0.112 63.097 63.200 0.015 0.000 0.838 153 S HN 0.445 nan 8.310 nan 0.000 0.462 154 E N 0.779 120.814 120.200 -0.275 0.000 2.077 154 E HA -0.099 4.251 4.350 0.001 0.000 0.193 154 E C 1.968 178.190 176.600 -0.630 0.000 0.989 154 E CA 1.084 57.283 56.400 -0.334 0.000 0.800 154 E CB -0.255 29.304 29.700 -0.234 0.000 0.746 154 E HN 0.454 nan 8.360 nan 0.000 0.452 155 I N 0.748 120.753 120.570 -0.941 0.000 2.179 155 I HA -0.280 3.891 4.170 0.001 0.000 0.242 155 I C 2.727 178.652 176.117 -0.320 0.000 1.088 155 I CA 1.017 61.796 61.300 -0.869 0.000 1.357 155 I CB -0.236 37.289 38.000 -0.792 0.000 1.051 155 I HN 0.041 nan 8.210 nan 0.000 0.409 156 R N 1.204 121.588 120.500 -0.194 0.000 2.096 156 R HA -0.239 4.102 4.340 0.001 0.000 0.240 156 R C 2.141 178.426 176.300 -0.025 0.000 1.139 156 R CA 1.953 58.035 56.100 -0.031 0.000 0.952 156 R CB -0.241 30.118 30.300 0.099 0.000 0.854 156 R HN 0.392 nan 8.270 nan 0.000 0.436 157 E N -0.269 119.903 120.200 -0.047 0.000 2.051 157 E HA -0.198 4.152 4.350 0.001 0.000 0.192 157 E C 1.969 178.581 176.600 0.020 0.000 0.991 157 E CA 1.229 57.624 56.400 -0.007 0.000 0.799 157 E CB -0.132 29.565 29.700 -0.005 0.000 0.748 157 E HN 0.532 nan 8.360 nan 0.000 0.449 158 A N 1.683 124.512 122.820 0.014 0.000 1.902 158 A HA -0.203 4.118 4.320 0.001 0.000 0.217 158 A C 1.849 179.528 177.584 0.158 0.000 1.181 158 A CA 1.497 53.609 52.037 0.126 0.000 0.623 158 A CB -0.394 18.717 19.000 0.186 0.000 0.818 158 A HN 0.147 nan 8.150 nan 0.000 0.443 159 N N -0.164 118.605 118.700 0.115 0.000 2.216 159 N HA -0.109 4.631 4.740 0.001 0.000 0.183 159 N C 1.844 177.387 175.510 0.055 0.000 1.017 159 N CA 1.408 54.516 53.050 0.097 0.000 0.861 159 N CB -0.487 38.041 38.487 0.067 0.000 0.986 159 N HN 0.656 nan 8.380 nan 0.000 0.428 160 Q N 0.180 120.003 119.800 0.038 0.000 2.226 160 Q HA 0.065 4.405 4.340 0.001 0.000 0.204 160 Q C 1.627 177.646 176.000 0.031 0.000 0.975 160 Q CA 1.236 57.054 55.803 0.025 0.000 0.866 160 Q CB -0.063 28.684 28.738 0.016 0.000 0.915 160 Q HN 0.361 nan 8.270 nan 0.000 0.440 161 A N -0.089 122.759 122.820 0.047 0.000 2.206 161 A HA 0.227 4.548 4.320 0.001 0.000 0.211 161 A C 1.452 179.067 177.584 0.050 0.000 1.158 161 A CA 0.974 53.040 52.037 0.049 0.000 0.761 161 A CB -0.101 18.936 19.000 0.062 0.000 0.801 161 A HN 0.460 nan 8.150 nan 0.000 0.473 162 G N -2.380 106.451 108.800 0.053 0.000 2.159 162 G HA2 0.215 4.175 3.960 0.001 0.000 0.170 162 G HA3 0.215 4.175 3.960 0.001 0.000 0.170 162 G C 0.315 175.240 174.900 0.042 0.000 1.007 162 G CA -0.027 45.096 45.100 0.039 0.000 0.672 162 G HN 1.484 nan 8.290 nan 0.000 0.507 163 A N 0.130 122.995 122.820 0.076 0.000 2.567 163 A HA 0.473 4.794 4.320 0.001 0.000 0.240 163 A C 0.440 178.002 177.584 -0.036 0.000 1.053 163 A CA 1.175 53.243 52.037 0.053 0.000 0.755 163 A CB 0.212 19.305 19.000 0.155 0.000 0.978 163 A HN 1.079 nan 8.150 nan 0.000 0.507 164 N N 2.724 121.381 118.700 -0.071 0.000 2.533 164 N HA 0.502 5.243 4.740 0.001 0.000 0.289 164 N C -3.046 172.403 175.510 -0.102 0.000 1.103 164 N CA -1.504 51.502 53.050 -0.074 0.000 0.877 164 N CB 1.432 39.898 38.487 -0.035 0.000 1.419 164 N HN 0.354 nan 8.380 nan 0.000 0.517 165 P HA 0.128 nan 4.420 nan 0.000 0.270 165 P C -0.296 176.882 177.300 -0.204 0.000 1.223 165 P CA -0.214 62.808 63.100 -0.129 0.000 0.785 165 P CB 0.363 31.995 31.700 -0.114 0.000 0.923 166 Q N 0.645 120.370 119.800 -0.126 0.000 2.414 166 Q HA 0.012 4.352 4.340 0.001 0.000 0.288 166 Q C -0.906 175.006 176.000 -0.147 0.000 1.086 166 Q CA 0.152 55.897 55.803 -0.097 0.000 0.943 166 Q CB -0.085 28.639 28.738 -0.023 0.000 1.282 166 Q HN 0.330 nan 8.270 nan 0.000 0.438 167 Y N 0.326 120.654 120.300 0.047 0.000 2.304 167 Y HA 0.443 4.993 4.550 0.001 0.000 0.327 167 Y C 0.372 176.274 175.900 0.003 0.000 1.209 167 Y CA 0.171 58.317 58.100 0.077 0.000 1.299 167 Y CB 1.368 39.935 38.460 0.179 0.000 1.249 167 Y HN 0.794 nan 8.280 nan 0.000 0.519 168 A N 1.699 124.625 122.820 0.177 0.000 2.380 168 A HA 0.880 5.201 4.320 0.001 0.000 0.315 168 A C -0.954 176.643 177.584 0.022 0.000 1.101 168 A CA -0.596 51.462 52.037 0.035 0.000 0.771 168 A CB 0.799 19.765 19.000 -0.057 0.000 1.287 168 A HN 0.820 nan 8.150 nan 0.000 0.436 169 A N 0.823 123.605 122.820 -0.064 0.000 2.304 169 A HA 0.657 4.978 4.320 0.001 0.000 0.301 169 A C -0.261 177.218 177.584 -0.175 0.000 1.132 169 A CA -0.366 51.617 52.037 -0.091 0.000 0.819 169 A CB 0.448 19.378 19.000 -0.118 0.000 1.094 169 A HN 0.788 nan 8.150 nan 0.000 0.492 170 Q N 1.286 120.932 119.800 -0.258 0.000 2.309 170 Q HA 0.521 4.862 4.340 0.001 0.000 0.270 170 Q C -1.367 174.413 176.000 -0.366 0.000 1.023 170 Q CA -0.389 55.018 55.803 -0.660 0.000 0.758 170 Q CB 1.962 29.884 28.738 -1.360 0.000 1.247 170 Q HN 0.593 nan 8.270 nan 0.000 0.455 171 I N 2.512 123.069 120.570 -0.020 0.000 2.582 171 I HA 0.418 4.589 4.170 0.001 0.000 0.292 171 I C -0.334 175.934 176.117 0.251 0.000 1.066 171 I CA -0.946 60.446 61.300 0.153 0.000 1.053 171 I CB 1.995 40.034 38.000 0.065 0.000 1.241 171 I HN 0.292 nan 8.210 nan 0.000 0.421 172 V N 5.943 125.890 119.914 0.055 0.000 2.427 172 V HA 0.381 4.501 4.120 0.001 0.000 0.286 172 V C 0.185 176.277 176.094 -0.003 0.000 1.034 172 V CA -0.821 61.346 62.300 -0.221 0.000 0.893 172 V CB 1.928 33.114 31.823 -1.063 0.000 0.982 172 V HN 0.418 nan 8.190 nan 0.000 0.452 173 V N 5.668 125.626 119.914 0.074 0.000 2.385 173 V HA 0.293 4.414 4.120 0.001 0.000 0.269 173 V C -0.631 175.690 176.094 0.378 0.000 1.043 173 V CA -0.224 62.223 62.300 0.244 0.000 0.906 173 V CB 0.479 32.431 31.823 0.215 0.000 0.995 173 V HN 0.821 nan 8.190 nan 0.000 0.467 174 Y N 4.177 124.658 120.300 0.301 0.000 2.542 174 Y HA 0.456 5.006 4.550 0.001 0.000 0.316 174 Y C -0.260 175.755 175.900 0.191 0.000 1.107 174 Y CA -0.965 57.285 58.100 0.250 0.000 1.233 174 Y CB 0.914 39.580 38.460 0.343 0.000 1.111 174 Y HN 0.675 nan 8.280 nan 0.000 0.613 175 D N 2.591 123.000 120.400 0.014 0.000 2.996 175 D HA 0.183 4.823 4.640 0.001 0.000 0.343 175 D C -0.581 175.693 176.300 -0.043 0.000 1.574 175 D CA 0.084 53.936 54.000 -0.246 0.000 0.773 175 D CB 0.161 40.585 40.800 -0.626 0.000 1.241 175 D HN 0.430 nan 8.370 nan 0.000 0.469 176 L N 1.778 122.903 121.223 -0.164 0.000 2.506 176 L HA 0.186 4.526 4.340 0.001 0.000 0.281 176 L C -1.652 175.153 176.870 -0.108 0.000 1.228 176 L CA -0.752 53.853 54.840 -0.393 0.000 0.850 176 L CB 0.255 41.995 42.059 -0.532 0.000 1.110 176 L HN 0.070 nan 8.230 nan 0.000 0.496 177 P HA 0.042 nan 4.420 nan 0.000 0.275 177 P C -0.770 176.603 177.300 0.122 0.000 1.228 177 P CA -0.128 63.046 63.100 0.123 0.000 0.786 177 P CB 0.736 32.507 31.700 0.118 0.000 0.927 178 D N -1.159 119.304 120.400 0.105 0.000 2.723 178 D HA -0.181 4.460 4.640 0.001 0.000 0.236 178 D C 0.428 176.822 176.300 0.156 0.000 1.138 178 D CA 0.926 54.986 54.000 0.100 0.000 0.676 178 D CB -1.365 39.473 40.800 0.064 0.000 1.069 178 D HN 0.484 nan 8.370 nan 0.000 0.430 179 R N 0.508 121.046 120.500 0.064 0.000 2.734 179 R HA 0.146 4.486 4.340 0.001 0.000 0.266 179 R C 0.396 176.731 176.300 0.058 0.000 1.044 179 R CA 0.324 56.424 56.100 -0.001 0.000 1.128 179 R CB 0.364 30.538 30.300 -0.209 0.000 1.010 179 R HN 0.121 nan 8.270 nan 0.000 0.461 180 D N 1.471 121.930 120.400 0.098 0.000 2.705 180 D HA -0.173 4.468 4.640 0.001 0.000 0.240 180 D C 0.973 177.331 176.300 0.096 0.000 1.137 180 D CA 0.993 55.052 54.000 0.098 0.000 0.677 180 D CB -1.110 39.724 40.800 0.057 0.000 1.049 180 D HN 0.661 nan 8.370 nan 0.000 0.427 181 c N -1.082 117.612 118.600 0.155 0.000 2.419 181 c HA 0.330 4.901 4.570 0.001 0.000 0.283 181 c C 2.433 176.568 174.090 0.075 0.000 1.373 181 c CA 0.751 57.141 56.329 0.101 0.000 1.781 181 c CB -1.148 41.398 42.510 0.059 0.000 1.886 181 c HN 0.629 nan 8.230 nan 0.000 0.520 182 A N 0.148 123.017 122.820 0.081 0.000 2.275 182 A HA 0.729 5.050 4.320 0.001 0.000 0.212 182 A C 1.024 178.653 177.584 0.075 0.000 1.201 182 A CA 0.790 52.869 52.037 0.070 0.000 0.843 182 A CB -0.426 18.610 19.000 0.061 0.000 0.873 182 A HN 1.084 nan 8.150 nan 0.000 0.492 183 A N -2.291 120.565 122.820 0.059 0.000 2.564 183 A HA 0.747 5.068 4.320 0.001 0.000 0.288 183 A C 0.602 178.245 177.584 0.099 0.000 1.164 183 A CA 0.153 52.253 52.037 0.105 0.000 0.712 183 A CB 0.360 19.364 19.000 0.006 0.000 1.303 183 A HN 0.876 nan 8.150 nan 0.000 0.418 184 A N -0.855 122.041 122.820 0.127 0.000 2.085 184 A HA 0.500 4.821 4.320 0.001 0.000 0.208 184 A C 1.993 179.632 177.584 0.092 0.000 1.191 184 A CA 1.567 53.662 52.037 0.096 0.000 0.799 184 A CB -0.696 18.358 19.000 0.090 0.000 0.877 184 A HN 1.847 nan 8.150 nan 0.000 0.473 185 A N -0.437 122.462 122.820 0.131 0.000 1.933 185 A HA 0.012 4.332 4.320 0.001 0.000 0.218 185 A C 1.803 179.442 177.584 0.091 0.000 1.175 185 A CA 1.895 54.011 52.037 0.132 0.000 0.628 185 A CB -0.326 18.831 19.000 0.263 0.000 0.814 185 A HN 0.354 nan 8.150 nan 0.000 0.444 186 S N 0.083 115.827 115.700 0.072 0.000 2.651 186 S HA 0.160 4.630 4.470 0.001 0.000 0.246 186 S C 0.161 174.784 174.600 0.039 0.000 1.039 186 S CA -0.687 57.561 58.200 0.079 0.000 1.013 186 S CB -0.472 62.818 63.200 0.150 0.000 0.861 186 S HN 0.586 nan 8.310 nan 0.000 0.485 187 N N 2.603 121.319 118.700 0.027 0.000 2.293 187 N HA 0.133 4.873 4.740 0.001 0.000 0.253 187 N C 0.557 176.045 175.510 -0.036 0.000 1.248 187 N CA 0.717 53.769 53.050 0.003 0.000 0.845 187 N CB 0.433 38.934 38.487 0.024 0.000 1.073 187 N HN 0.366 nan 8.380 nan 0.000 0.464 188 G N 1.547 110.299 108.800 -0.080 0.000 2.568 188 G HA2 0.203 4.164 3.960 0.001 0.000 0.293 188 G HA3 0.203 4.164 3.960 0.001 0.000 0.293 188 G C 0.500 175.322 174.900 -0.130 0.000 1.347 188 G CA -0.222 44.788 45.100 -0.149 0.000 1.039 188 G HN 0.766 nan 8.290 nan 0.000 0.523 189 E N -1.683 118.360 120.200 -0.261 0.000 2.371 189 E HA 0.008 4.358 4.350 0.001 0.000 0.194 189 E C -0.484 176.062 176.600 -0.090 0.000 1.012 189 E CA 0.197 56.443 56.400 -0.257 0.000 0.860 189 E CB 0.178 29.595 29.700 -0.471 0.000 0.811 189 E HN 0.330 nan 8.360 nan 0.000 0.502 190 W N 0.818 122.094 121.300 -0.039 0.000 2.606 190 W HA 0.675 5.336 4.660 0.001 0.000 0.332 190 W C -0.376 176.129 176.519 -0.024 0.000 1.052 190 W CA -1.684 55.645 57.345 -0.028 0.000 1.223 190 W CB 1.424 30.866 29.460 -0.030 0.000 1.383 190 W HN -0.058 nan 8.180 nan 0.000 0.524 191 A N 3.017 125.972 122.820 0.226 0.000 2.365 191 A HA 0.573 4.893 4.320 0.001 0.000 0.318 191 A C 0.773 178.398 177.584 0.069 0.000 1.091 191 A CA -0.608 51.497 52.037 0.114 0.000 0.763 191 A CB 1.059 20.106 19.000 0.078 0.000 1.248 191 A HN 0.643 nan 8.150 nan 0.000 0.442 192 I N 1.512 122.108 120.570 0.043 0.000 2.208 192 I HA -0.319 3.852 4.170 0.001 0.000 0.245 192 I C 2.712 178.827 176.117 -0.004 0.000 1.097 192 I CA 1.927 63.233 61.300 0.010 0.000 1.363 192 I CB -0.254 37.745 38.000 -0.001 0.000 1.051 192 I HN 0.757 nan 8.210 nan 0.000 0.413 193 A N 0.124 122.946 122.820 0.004 0.000 2.125 193 A HA -0.183 4.138 4.320 0.001 0.000 0.219 193 A C 1.367 178.950 177.584 -0.002 0.000 1.156 193 A CA 1.561 53.598 52.037 -0.000 0.000 0.671 193 A CB -0.517 18.487 19.000 0.006 0.000 0.794 193 A HN 0.475 nan 8.150 nan 0.000 0.459 194 N N -0.416 118.285 118.700 0.001 0.000 2.757 194 N HA 0.142 4.882 4.740 0.001 0.000 0.296 194 N C -0.174 175.309 175.510 -0.046 0.000 1.874 194 N CA -0.194 52.852 53.050 -0.006 0.000 0.885 194 N CB -0.549 37.953 38.487 0.025 0.000 1.242 194 N HN 0.181 nan 8.380 nan 0.000 0.488 195 N N -0.650 118.010 118.700 -0.068 0.000 2.741 195 N HA -0.156 4.585 4.740 0.001 0.000 0.250 195 N C 1.099 176.494 175.510 -0.193 0.000 1.115 195 N CA 1.044 54.022 53.050 -0.120 0.000 0.724 195 N CB -1.149 37.257 38.487 -0.134 0.000 1.090 195 N HN 0.609 nan 8.380 nan 0.000 0.558 196 G N -0.721 108.002 108.800 -0.129 0.000 2.440 196 G HA2 -0.206 3.754 3.960 0.001 0.000 0.218 196 G HA3 -0.206 3.754 3.960 0.001 0.000 0.218 196 G C 1.557 176.385 174.900 -0.120 0.000 1.154 196 G CA 1.147 46.172 45.100 -0.124 0.000 0.767 196 G HN 0.305 nan 8.290 nan 0.000 0.552 197 V N 1.581 121.446 119.914 -0.082 0.000 2.261 197 V HA -0.217 3.903 4.120 0.001 0.000 0.246 197 V C 2.719 178.754 176.094 -0.098 0.000 1.047 197 V CA 1.999 64.264 62.300 -0.059 0.000 1.015 197 V CB -0.516 31.270 31.823 -0.061 0.000 0.642 197 V HN 0.323 nan 8.190 nan 0.000 0.446 198 N N 0.830 119.444 118.700 -0.144 0.000 2.069 198 N HA -0.164 4.577 4.740 0.001 0.000 0.191 198 N C 1.638 177.011 175.510 -0.228 0.000 1.031 198 N CA 1.638 54.591 53.050 -0.163 0.000 0.852 198 N CB -0.702 37.698 38.487 -0.146 0.000 1.018 198 N HN 0.483 nan 8.380 nan 0.000 0.423 199 N N 0.384 118.836 118.700 -0.414 0.000 2.069 199 N HA -0.174 4.567 4.740 0.001 0.000 0.191 199 N C 1.739 176.904 175.510 -0.575 0.000 1.031 199 N CA 0.779 53.363 53.050 -0.776 0.000 0.852 199 N CB -0.790 36.647 38.487 -1.750 0.000 1.018 199 N HN 0.360 nan 8.380 nan 0.000 0.423 200 Y N 1.734 121.789 120.300 -0.408 0.000 2.181 200 Y HA -0.126 4.424 4.550 0.001 0.000 0.288 200 Y C 2.082 178.080 175.900 0.164 0.000 1.146 200 Y CA 1.608 59.732 58.100 0.040 0.000 1.164 200 Y CB -0.040 38.469 38.460 0.082 0.000 0.982 200 Y HN -0.012 nan 8.280 nan 0.000 0.515 201 K N -0.474 119.966 120.400 0.067 0.000 2.097 201 K HA -0.168 4.153 4.320 0.001 0.000 0.206 201 K C 2.294 178.942 176.600 0.080 0.000 1.049 201 K CA 1.151 57.425 56.287 -0.021 0.000 0.933 201 K CB -0.349 31.959 32.500 -0.320 0.000 0.717 201 K HN 0.373 nan 8.250 nan 0.000 0.442 202 A N 0.600 123.435 122.820 0.025 0.000 1.930 202 A HA -0.189 4.132 4.320 0.001 0.000 0.217 202 A C 2.032 179.686 177.584 0.117 0.000 1.175 202 A CA 1.157 53.228 52.037 0.056 0.000 0.627 202 A CB -0.693 18.312 19.000 0.009 0.000 0.815 202 A HN 0.454 nan 8.150 nan 0.000 0.443 203 Y N 0.759 121.054 120.300 -0.009 0.000 2.097 203 Y HA -0.238 4.313 4.550 0.001 0.000 0.282 203 Y C 1.995 177.863 175.900 -0.053 0.000 1.152 203 Y CA 1.864 59.982 58.100 0.030 0.000 1.136 203 Y CB -0.179 38.356 38.460 0.126 0.000 0.975 203 Y HN 0.226 nan 8.280 nan 0.000 0.498 204 I N 1.137 121.657 120.570 -0.082 0.000 2.163 204 I HA -0.331 3.839 4.170 0.001 0.000 0.243 204 I C 1.873 177.952 176.117 -0.063 0.000 1.085 204 I CA 1.520 62.739 61.300 -0.135 0.000 1.347 204 I CB -1.542 36.484 38.000 0.044 0.000 1.044 204 I HN 0.387 nan 8.210 nan 0.000 0.408 205 N N 0.715 119.442 118.700 0.045 0.000 2.166 205 N HA -0.209 4.532 4.740 0.001 0.000 0.186 205 N C 1.969 177.476 175.510 -0.005 0.000 1.019 205 N CA 1.058 54.129 53.050 0.035 0.000 0.856 205 N CB -0.391 38.149 38.487 0.089 0.000 0.993 205 N HN 0.264 nan 8.380 nan 0.000 0.426 206 R N 0.990 121.483 120.500 -0.012 0.000 2.073 206 R HA 0.192 4.532 4.340 0.001 0.000 0.229 206 R C 2.055 178.326 176.300 -0.047 0.000 1.120 206 R CA 0.698 56.791 56.100 -0.012 0.000 0.967 206 R CB -0.544 29.767 30.300 0.019 0.000 0.862 206 R HN 0.188 nan 8.270 nan 0.000 0.436 207 I N 0.442 120.934 120.570 -0.130 0.000 2.163 207 I HA -0.314 3.857 4.170 0.001 0.000 0.243 207 I C 2.631 178.711 176.117 -0.061 0.000 1.085 207 I CA 1.644 62.862 61.300 -0.137 0.000 1.347 207 I CB -0.402 37.438 38.000 -0.266 0.000 1.044 207 I HN 0.251 nan 8.210 nan 0.000 0.408 208 R N 1.293 121.755 120.500 -0.063 0.000 2.096 208 R HA -0.245 4.096 4.340 0.001 0.000 0.240 208 R C 2.138 178.442 176.300 0.007 0.000 1.139 208 R CA 2.070 58.151 56.100 -0.032 0.000 0.952 208 R CB -0.266 30.003 30.300 -0.052 0.000 0.854 208 R HN 0.409 nan 8.270 nan 0.000 0.436 209 E N 0.136 120.338 120.200 0.004 0.000 2.058 209 E HA -0.220 4.130 4.350 0.001 0.000 0.194 209 E C 2.120 178.746 176.600 0.043 0.000 0.997 209 E CA 1.760 58.169 56.400 0.016 0.000 0.801 209 E CB -0.164 29.544 29.700 0.013 0.000 0.746 209 E HN 0.463 nan 8.360 nan 0.000 0.450 210 I N 0.938 121.549 120.570 0.068 0.000 2.252 210 I HA -0.276 3.895 4.170 0.001 0.000 0.245 210 I C 2.352 178.609 176.117 0.234 0.000 1.102 210 I CA 0.928 62.321 61.300 0.155 0.000 1.385 210 I CB -0.185 37.891 38.000 0.126 0.000 1.064 210 I HN 0.110 nan 8.210 nan 0.000 0.414 211 L N 0.221 121.543 121.223 0.165 0.000 2.141 211 L HA -0.198 4.142 4.340 0.001 0.000 0.209 211 L C 2.501 179.523 176.870 0.253 0.000 1.094 211 L CA 1.338 56.331 54.840 0.255 0.000 0.763 211 L CB -0.453 41.714 42.059 0.180 0.000 0.908 211 L HN 0.243 nan 8.230 nan 0.000 0.437 212 I N -0.118 120.532 120.570 0.132 0.000 2.252 212 I HA -0.282 3.888 4.170 0.001 0.000 0.245 212 I C 2.806 178.881 176.117 -0.069 0.000 1.102 212 I CA 1.611 62.931 61.300 0.034 0.000 1.385 212 I CB -0.203 37.806 38.000 0.015 0.000 1.064 212 I HN 0.348 nan 8.210 nan 0.000 0.414 213 S N 0.640 116.303 115.700 -0.061 0.000 2.402 213 S HA -0.114 4.357 4.470 0.001 0.000 0.229 213 S C 1.223 175.572 174.600 -0.417 0.000 1.021 213 S CA 0.911 58.974 58.200 -0.228 0.000 0.974 213 S CB -0.609 62.445 63.200 -0.244 0.000 0.800 213 S HN 0.356 nan 8.310 nan 0.000 0.484 214 F N 2.078 121.968 119.950 -0.100 0.000 2.983 214 F HA 0.491 5.018 4.527 0.001 0.000 0.307 214 F C 1.634 177.266 175.800 -0.280 0.000 1.218 214 F CA -0.594 57.329 58.000 -0.129 0.000 1.323 214 F CB 0.049 39.007 39.000 -0.069 0.000 0.989 214 F HN 0.078 nan 8.300 nan 0.000 0.509 215 S N 0.098 115.569 115.700 -0.381 0.000 2.442 215 S HA -0.177 4.294 4.470 0.001 0.000 0.236 215 S C 1.894 176.210 174.600 -0.473 0.000 1.007 215 S CA 1.382 59.025 58.200 -0.929 0.000 0.965 215 S CB -0.230 62.621 63.200 -0.581 0.000 0.773 215 S HN 0.601 nan 8.310 nan 0.000 0.504 216 D N 0.905 121.181 120.400 -0.207 0.000 2.371 216 D HA -0.041 4.600 4.640 0.001 0.000 0.221 216 D C 0.237 176.525 176.300 -0.020 0.000 0.986 216 D CA 0.320 54.267 54.000 -0.088 0.000 0.899 216 D CB -0.163 40.601 40.800 -0.060 0.000 0.902 216 D HN 0.174 nan 8.370 nan 0.000 0.530 217 V N 1.339 121.263 119.914 0.016 0.000 2.347 217 V HA 0.192 4.312 4.120 0.001 0.000 0.280 217 V C 0.487 176.657 176.094 0.126 0.000 1.021 217 V CA -1.050 61.282 62.300 0.053 0.000 0.847 217 V CB 1.420 33.264 31.823 0.036 0.000 0.990 217 V HN 0.028 nan 8.190 nan 0.000 0.444 218 R N 3.053 123.597 120.500 0.073 0.000 2.522 218 R HA 0.270 4.610 4.340 0.001 0.000 0.284 218 R C -0.517 175.783 176.300 -0.001 0.000 1.032 218 R CA 0.408 56.540 56.100 0.054 0.000 1.049 218 R CB 0.400 30.695 30.300 -0.009 0.000 0.956 218 R HN 0.765 nan 8.270 nan 0.000 0.422 219 T N 6.066 120.599 114.554 -0.035 0.000 2.879 219 T HA 0.413 4.764 4.350 0.001 0.000 0.290 219 T C -0.351 174.282 174.700 -0.111 0.000 0.993 219 T CA -0.512 61.541 62.100 -0.078 0.000 0.975 219 T CB 0.996 69.832 68.868 -0.054 0.000 0.981 219 T HN 0.459 nan 8.240 nan 0.000 0.439 220 I N 3.899 124.406 120.570 -0.105 0.000 2.378 220 I HA 0.471 4.642 4.170 0.001 0.000 0.291 220 I C -0.568 175.632 176.117 0.138 0.000 0.992 220 I CA -0.773 60.521 61.300 -0.010 0.000 1.154 220 I CB 1.304 39.225 38.000 -0.133 0.000 1.315 220 I HN 0.319 nan 8.210 nan 0.000 0.448 221 L N 6.557 127.908 121.223 0.212 0.000 2.346 221 L HA 0.618 4.959 4.340 0.001 0.000 0.276 221 L C -0.622 176.428 176.870 0.300 0.000 1.006 221 L CA -1.064 53.914 54.840 0.230 0.000 0.817 221 L CB 2.146 44.263 42.059 0.097 0.000 1.272 221 L HN 0.238 nan 8.230 nan 0.000 0.421 222 V N 4.106 124.139 119.914 0.199 0.000 2.398 222 V HA 0.366 4.487 4.120 0.001 0.000 0.286 222 V C 0.056 176.159 176.094 0.014 0.000 1.026 222 V CA -0.509 61.808 62.300 0.028 0.000 0.868 222 V CB 2.017 33.663 31.823 -0.296 0.000 0.982 222 V HN 0.396 nan 8.190 nan 0.000 0.443 223 I N 4.695 125.305 120.570 0.067 0.000 2.307 223 I HA 0.371 4.541 4.170 0.001 0.000 0.289 223 I C 0.485 176.665 176.117 0.105 0.000 1.021 223 I CA -0.474 60.889 61.300 0.105 0.000 1.224 223 I CB 0.625 38.700 38.000 0.126 0.000 1.376 223 I HN 0.696 nan 8.210 nan 0.000 0.470 224 E N 4.624 124.908 120.200 0.141 0.000 2.369 224 E HA -0.180 4.170 4.350 0.001 0.000 0.165 224 E C -2.290 174.403 176.600 0.156 0.000 1.622 224 E CA 0.021 56.534 56.400 0.188 0.000 0.660 224 E CB -1.175 28.578 29.700 0.089 0.000 1.085 224 E HN 0.394 nan 8.360 nan 0.000 0.346 225 P HA -0.077 nan 4.420 nan 0.000 0.263 225 P C 0.485 177.905 177.300 0.201 0.000 1.175 225 P CA 0.646 63.807 63.100 0.102 0.000 0.761 225 P CB 0.496 32.193 31.700 -0.004 0.000 0.794 226 D N -0.008 120.482 120.400 0.150 0.000 2.439 226 D HA -0.183 4.458 4.640 0.001 0.000 0.172 226 D C 1.402 177.784 176.300 0.137 0.000 1.026 226 D CA 1.979 56.094 54.000 0.191 0.000 1.043 226 D CB -1.707 39.280 40.800 0.312 0.000 1.098 226 D HN 0.507 nan 8.370 nan 0.000 0.467 227 S N 0.743 116.490 115.700 0.079 0.000 2.343 227 S HA -0.079 4.392 4.470 0.001 0.000 0.219 227 S C 2.227 176.893 174.600 0.109 0.000 1.033 227 S CA 1.312 59.516 58.200 0.007 0.000 1.014 227 S CB -0.704 62.283 63.200 -0.355 0.000 0.915 227 S HN 0.448 nan 8.310 nan 0.000 0.435 228 L N 1.445 122.683 121.223 0.025 0.000 2.156 228 L HA 0.082 4.422 4.340 0.001 0.000 0.208 228 L C 3.149 179.956 176.870 -0.104 0.000 1.095 228 L CA 0.861 55.654 54.840 -0.078 0.000 0.770 228 L CB -0.886 40.990 42.059 -0.305 0.000 0.914 228 L HN 0.471 nan 8.230 nan 0.000 0.439 229 A N 0.424 123.151 122.820 -0.155 0.000 1.933 229 A HA -0.208 4.113 4.320 0.001 0.000 0.218 229 A C 2.048 179.481 177.584 -0.252 0.000 1.175 229 A CA 1.708 53.419 52.037 -0.544 0.000 0.628 229 A CB -0.493 17.610 19.000 -1.494 0.000 0.814 229 A HN 0.407 nan 8.150 nan 0.000 0.444 230 N N -0.363 118.378 118.700 0.068 0.000 2.223 230 N HA -0.107 4.633 4.740 0.001 0.000 0.185 230 N C 1.580 177.179 175.510 0.148 0.000 1.016 230 N CA 1.420 54.641 53.050 0.285 0.000 0.863 230 N CB -0.335 38.346 38.487 0.324 0.000 0.983 230 N HN 0.367 nan 8.380 nan 0.000 0.429 231 M N 0.170 119.820 119.600 0.083 0.000 2.296 231 M HA -0.031 4.450 4.480 0.001 0.000 0.265 231 M C 1.989 178.295 176.300 0.010 0.000 1.064 231 M CA 0.610 55.926 55.300 0.027 0.000 1.109 231 M CB -0.813 31.791 32.600 0.006 0.000 1.396 231 M HN -0.091 nan 8.290 nan 0.000 0.430 232 V N 0.041 119.957 119.914 0.002 0.000 2.346 232 V HA -0.157 3.964 4.120 0.001 0.000 0.244 232 V C 2.425 178.560 176.094 0.068 0.000 1.037 232 V CA 2.210 64.522 62.300 0.018 0.000 1.029 232 V CB -1.056 30.767 31.823 0.000 0.000 0.663 232 V HN 0.589 nan 8.190 nan 0.000 0.454 233 T N -3.969 110.667 114.554 0.136 0.000 3.001 233 T HA 0.128 4.479 4.350 0.001 0.000 0.251 233 T C 0.974 175.759 174.700 0.141 0.000 1.040 233 T CA 0.156 62.360 62.100 0.173 0.000 0.985 233 T CB -0.057 69.005 68.868 0.324 0.000 1.011 233 T HN 0.307 nan 8.240 nan 0.000 0.509 234 N N 0.751 119.535 118.700 0.139 0.000 2.401 234 N HA 0.313 5.054 4.740 0.001 0.000 0.264 234 N C 0.757 176.300 175.510 0.055 0.000 1.238 234 N CA -0.180 52.933 53.050 0.105 0.000 0.889 234 N CB 0.663 39.234 38.487 0.140 0.000 1.196 234 N HN 0.245 nan 8.380 nan 0.000 0.511 235 M N 0.201 119.824 119.600 0.038 0.000 2.460 235 M HA -0.071 4.410 4.480 0.001 0.000 0.263 235 M C 1.247 177.552 176.300 0.008 0.000 1.071 235 M CA 1.001 56.308 55.300 0.010 0.000 1.096 235 M CB -1.075 31.528 32.600 0.006 0.000 1.408 235 M HN 0.310 nan 8.290 nan 0.000 0.463 236 N N -0.118 118.594 118.700 0.019 0.000 2.512 236 N HA -0.015 4.725 4.740 0.001 0.000 0.183 236 N C 0.074 175.594 175.510 0.017 0.000 1.073 236 N CA 0.159 53.218 53.050 0.016 0.000 0.911 236 N CB -0.121 38.378 38.487 0.019 0.000 0.964 236 N HN 0.064 nan 8.380 nan 0.000 0.447 237 V N 1.879 121.806 119.914 0.022 0.000 2.385 237 V HA 0.172 4.292 4.120 0.001 0.000 0.269 237 V C -1.276 174.821 176.094 0.004 0.000 1.043 237 V CA -1.485 60.829 62.300 0.024 0.000 0.906 237 V CB 1.365 33.212 31.823 0.041 0.000 0.995 237 V HN 0.011 nan 8.190 nan 0.000 0.467 238 P HA -0.211 nan 4.420 nan 0.000 0.216 238 P C 1.695 178.980 177.300 -0.026 0.000 1.157 238 P CA 1.313 64.407 63.100 -0.011 0.000 0.880 238 P CB 0.270 31.969 31.700 -0.003 0.000 0.791 239 K N -0.913 119.477 120.400 -0.017 0.000 2.097 239 K HA -0.152 4.169 4.320 0.001 0.000 0.206 239 K C 1.816 178.363 176.600 -0.089 0.000 1.049 239 K CA 1.595 57.861 56.287 -0.034 0.000 0.933 239 K CB -0.530 31.967 32.500 -0.004 0.000 0.717 239 K HN 0.134 nan 8.250 nan 0.000 0.442 240 c N 0.326 118.880 118.600 -0.076 0.000 2.476 240 c HA -0.056 4.515 4.570 0.001 0.000 0.278 240 c C 3.012 177.002 174.090 -0.167 0.000 1.274 240 c CA 1.101 57.347 56.329 -0.138 0.000 1.713 240 c CB -0.801 41.685 42.510 -0.040 0.000 2.039 240 c HN 0.692 nan 8.230 nan 0.000 0.484 241 S N 1.454 117.098 115.700 -0.093 0.000 2.382 241 S HA -0.070 4.400 4.470 0.001 0.000 0.228 241 S C 1.990 176.529 174.600 -0.102 0.000 1.027 241 S CA 1.714 59.865 58.200 -0.082 0.000 0.991 241 S CB -1.001 62.172 63.200 -0.044 0.000 0.823 241 S HN 0.610 nan 8.310 nan 0.000 0.469 242 G N 0.991 109.730 108.800 -0.102 0.000 2.443 242 G HA2 0.188 4.149 3.960 0.001 0.000 0.219 242 G HA3 0.188 4.149 3.960 0.001 0.000 0.219 242 G C 1.406 176.220 174.900 -0.143 0.000 1.131 242 G CA 0.608 45.649 45.100 -0.097 0.000 0.775 242 G HN 0.822 nan 8.290 nan 0.000 0.547 243 A N 0.234 122.904 122.820 -0.250 0.000 2.267 243 A HA 0.682 5.002 4.320 0.001 0.000 0.213 243 A C 2.514 179.830 177.584 -0.448 0.000 1.192 243 A CA 1.236 53.036 52.037 -0.395 0.000 0.851 243 A CB -0.185 18.399 19.000 -0.694 0.000 0.881 243 A HN 0.521 nan 8.150 nan 0.000 0.494 244 A N 1.072 123.704 122.820 -0.313 0.000 1.873 244 A HA -0.211 4.109 4.320 0.001 0.000 0.218 244 A C 2.524 180.059 177.584 -0.082 0.000 1.193 244 A CA 2.609 54.529 52.037 -0.195 0.000 0.629 244 A CB -1.078 17.855 19.000 -0.113 0.000 0.826 244 A HN 1.033 nan 8.150 nan 0.000 0.447 245 S N -1.606 114.055 115.700 -0.066 0.000 2.402 245 S HA -0.107 4.363 4.470 0.001 0.000 0.229 245 S C 1.809 176.411 174.600 0.002 0.000 1.021 245 S CA 1.766 59.952 58.200 -0.024 0.000 0.974 245 S CB -0.953 62.231 63.200 -0.027 0.000 0.800 245 S HN 0.503 nan 8.310 nan 0.000 0.484 246 T N 1.162 115.713 114.554 -0.004 0.000 2.770 246 T HA 0.034 4.384 4.350 0.001 0.000 0.263 246 T C 1.441 176.217 174.700 0.127 0.000 1.039 246 T CA 1.216 63.338 62.100 0.036 0.000 1.142 246 T CB -0.508 68.371 68.868 0.019 0.000 0.868 246 T HN 0.376 nan 8.240 nan 0.000 0.435 247 Y N 1.753 122.013 120.300 -0.067 0.000 2.151 247 Y HA -0.094 4.457 4.550 0.001 0.000 0.284 247 Y C 2.634 178.508 175.900 -0.042 0.000 1.166 247 Y CA 0.743 58.800 58.100 -0.071 0.000 1.163 247 Y CB -0.708 37.716 38.460 -0.059 0.000 0.974 247 Y HN 0.108 nan 8.280 nan 0.000 0.511 248 R N 0.418 120.998 120.500 0.135 0.000 2.070 248 R HA -0.197 4.144 4.340 0.001 0.000 0.233 248 R C 2.337 178.676 176.300 0.065 0.000 1.137 248 R CA 1.910 58.050 56.100 0.066 0.000 0.945 248 R CB -0.379 29.940 30.300 0.033 0.000 0.845 248 R HN 0.434 nan 8.270 nan 0.000 0.430 249 E N 0.314 120.551 120.200 0.062 0.000 2.077 249 E HA -0.201 4.150 4.350 0.001 0.000 0.193 249 E C 2.033 178.702 176.600 0.115 0.000 0.989 249 E CA 1.338 57.778 56.400 0.067 0.000 0.800 249 E CB -0.049 29.672 29.700 0.035 0.000 0.746 249 E HN 0.433 nan 8.360 nan 0.000 0.452 250 L N 0.340 121.626 121.223 0.104 0.000 2.093 250 L HA -0.120 4.221 4.340 0.001 0.000 0.208 250 L C 2.665 179.686 176.870 0.252 0.000 1.085 250 L CA 1.335 56.281 54.840 0.178 0.000 0.755 250 L CB -0.467 41.597 42.059 0.008 0.000 0.904 250 L HN 0.175 nan 8.230 nan 0.000 0.435 251 T N 0.316 114.954 114.554 0.139 0.000 2.708 251 T HA -0.131 4.220 4.350 0.001 0.000 0.266 251 T C 1.951 176.734 174.700 0.137 0.000 1.037 251 T CA 1.306 63.485 62.100 0.131 0.000 1.146 251 T CB -0.171 68.736 68.868 0.065 0.000 0.865 251 T HN 0.167 nan 8.240 nan 0.000 0.435 252 I N -0.060 120.579 120.570 0.114 0.000 2.208 252 I HA -0.227 3.944 4.170 0.001 0.000 0.245 252 I C 2.244 178.434 176.117 0.121 0.000 1.097 252 I CA 1.571 62.923 61.300 0.086 0.000 1.363 252 I CB -0.396 37.643 38.000 0.065 0.000 1.051 252 I HN 0.232 nan 8.210 nan 0.000 0.413 253 Y N 1.563 121.901 120.300 0.064 0.000 2.128 253 Y HA -0.332 4.219 4.550 0.001 0.000 0.284 253 Y C 2.541 178.486 175.900 0.075 0.000 1.154 253 Y CA 1.637 59.780 58.100 0.072 0.000 1.149 253 Y CB -0.435 38.091 38.460 0.110 0.000 0.976 253 Y HN 0.139 nan 8.280 nan 0.000 0.505 254 A N 0.041 122.986 122.820 0.209 0.000 1.902 254 A HA -0.164 4.157 4.320 0.001 0.000 0.217 254 A C 2.276 179.859 177.584 -0.002 0.000 1.181 254 A CA 1.879 53.981 52.037 0.108 0.000 0.623 254 A CB -1.150 17.992 19.000 0.236 0.000 0.818 254 A HN 0.544 nan 8.150 nan 0.000 0.443 255 L N -1.005 120.228 121.223 0.017 0.000 2.093 255 L HA -0.182 4.158 4.340 0.001 0.000 0.208 255 L C 2.542 179.370 176.870 -0.071 0.000 1.085 255 L CA 1.639 56.469 54.840 -0.016 0.000 0.755 255 L CB -0.439 41.620 42.059 0.001 0.000 0.904 255 L HN 0.355 nan 8.230 nan 0.000 0.435 256 K N -0.619 119.719 120.400 -0.104 0.000 2.076 256 K HA -0.097 4.224 4.320 0.001 0.000 0.204 256 K C 2.219 178.709 176.600 -0.182 0.000 1.051 256 K CA 0.714 56.917 56.287 -0.139 0.000 0.949 256 K CB -0.035 32.380 32.500 -0.141 0.000 0.726 256 K HN 0.197 nan 8.250 nan 0.000 0.443 257 Q N 0.528 120.160 119.800 -0.280 0.000 2.226 257 Q HA -0.058 4.283 4.340 0.001 0.000 0.204 257 Q C 1.671 177.575 176.000 -0.159 0.000 0.975 257 Q CA 1.116 56.752 55.803 -0.280 0.000 0.866 257 Q CB 0.175 28.647 28.738 -0.444 0.000 0.915 257 Q HN 0.361 nan 8.270 nan 0.000 0.440 258 L N 0.463 121.611 121.223 -0.126 0.000 2.667 258 L HA 0.154 4.495 4.340 0.001 0.000 0.232 258 L C 0.275 177.086 176.870 -0.099 0.000 1.138 258 L CA -0.332 54.450 54.840 -0.098 0.000 0.921 258 L CB 0.268 42.280 42.059 -0.078 0.000 1.180 258 L HN -0.100 nan 8.230 nan 0.000 0.487 259 D N 2.043 122.386 120.400 -0.095 0.000 2.498 259 D HA 0.280 4.921 4.640 0.001 0.000 0.229 259 D C -0.418 175.839 176.300 -0.073 0.000 1.188 259 D CA 0.366 54.315 54.000 -0.086 0.000 1.028 259 D CB -0.057 40.693 40.800 -0.083 0.000 1.087 259 D HN 0.111 nan 8.370 nan 0.000 0.510 260 L N 3.571 124.742 121.223 -0.087 0.000 2.341 260 L HA 0.435 4.776 4.340 0.001 0.000 0.267 260 L C -1.367 175.483 176.870 -0.034 0.000 1.009 260 L CA -2.300 52.516 54.840 -0.039 0.000 0.819 260 L CB 1.942 43.989 42.059 -0.019 0.000 1.323 260 L HN 0.021 nan 8.230 nan 0.000 0.425 261 P HA -0.188 nan 4.420 nan 0.000 0.217 261 P C 0.781 178.130 177.300 0.082 0.000 1.148 261 P CA 1.406 64.546 63.100 0.068 0.000 0.828 261 P CB -0.043 31.710 31.700 0.089 0.000 0.783 262 H N -3.029 116.024 119.070 -0.028 0.000 2.549 262 H HA 0.272 4.828 4.556 0.001 0.000 0.279 262 H C -0.015 175.291 175.328 -0.036 0.000 1.018 262 H CA -0.108 55.922 56.048 -0.029 0.000 1.175 262 H CB -0.528 29.222 29.762 -0.021 0.000 1.485 262 H HN -0.086 nan 8.280 nan 0.000 0.543 263 V N 1.468 121.117 119.914 -0.441 0.000 2.532 263 V HA 0.654 4.775 4.120 0.001 0.000 0.295 263 V C 0.146 176.127 176.094 -0.188 0.000 1.041 263 V CA -0.514 61.568 62.300 -0.364 0.000 0.926 263 V CB 1.432 33.025 31.823 -0.384 0.000 0.992 263 V HN 0.630 nan 8.190 nan 0.000 0.457 264 A N 5.835 128.569 122.820 -0.144 0.000 2.343 264 A HA 0.886 5.207 4.320 0.001 0.000 0.316 264 A C -0.688 176.826 177.584 -0.116 0.000 1.104 264 A CA -0.609 51.342 52.037 -0.143 0.000 0.768 264 A CB 1.179 20.110 19.000 -0.114 0.000 1.213 264 A HN 0.793 nan 8.150 nan 0.000 0.456 265 M N 1.904 121.385 119.600 -0.197 0.000 2.364 265 M HA 0.464 4.945 4.480 0.001 0.000 0.334 265 M C -1.752 174.372 176.300 -0.293 0.000 1.107 265 M CA -0.190 55.043 55.300 -0.111 0.000 0.988 265 M CB 1.758 34.327 32.600 -0.052 0.000 1.673 265 M HN 0.705 nan 8.290 nan 0.000 0.441 266 Y N 2.568 122.897 120.300 0.047 0.000 2.331 266 Y HA 0.470 5.021 4.550 0.001 0.000 0.334 266 Y C -0.098 175.814 175.900 0.019 0.000 0.960 266 Y CA -0.637 57.471 58.100 0.012 0.000 1.130 266 Y CB 1.440 39.904 38.460 0.006 0.000 1.164 266 Y HN 0.584 nan 8.280 nan 0.000 0.458 267 M N 2.540 122.233 119.600 0.155 0.000 2.228 267 M HA 0.064 4.545 4.480 0.001 0.000 0.351 267 M C -0.137 176.244 176.300 0.134 0.000 1.233 267 M CA 0.060 55.469 55.300 0.182 0.000 1.129 267 M CB 0.397 33.178 32.600 0.301 0.000 1.604 267 M HN 0.684 nan 8.290 nan 0.000 0.457 268 D N 2.084 122.566 120.400 0.136 0.000 2.455 268 D HA 0.248 4.888 4.640 0.001 0.000 0.241 268 D C -0.359 176.015 176.300 0.124 0.000 1.138 268 D CA 0.339 54.395 54.000 0.093 0.000 0.877 268 D CB 0.754 41.599 40.800 0.076 0.000 1.187 268 D HN 0.640 nan 8.370 nan 0.000 0.451 269 A N 3.433 126.268 122.820 0.025 0.000 2.795 269 A HA 0.630 4.950 4.320 0.001 0.000 0.282 269 A C 0.952 178.548 177.584 0.020 0.000 0.964 269 A CA 0.198 52.198 52.037 -0.062 0.000 1.045 269 A CB -0.273 18.604 19.000 -0.205 0.000 1.174 269 A HN 0.952 nan 8.150 nan 0.000 0.493 270 G N 0.841 109.596 108.800 -0.075 0.000 2.596 270 G HA2 -0.052 3.908 3.960 0.001 0.000 0.295 270 G HA3 -0.052 3.908 3.960 0.001 0.000 0.295 270 G C -0.002 174.998 174.900 0.167 0.000 1.240 270 G CA 1.267 46.285 45.100 -0.137 0.000 0.985 270 G HN 2.404 nan 8.290 nan 0.000 0.555 271 H N -4.152 114.931 119.070 0.022 0.000 2.918 271 H HA 0.780 5.337 4.556 0.001 0.000 0.303 271 H C 1.136 176.125 175.328 -0.565 0.000 1.380 271 H CA 0.441 56.468 56.048 -0.036 0.000 1.134 271 H CB 0.780 30.587 29.762 0.075 0.000 1.842 271 H HN 1.316 nan 8.280 nan 0.000 0.533 272 A N 0.190 122.812 122.820 -0.330 0.000 1.940 272 A HA 0.005 4.325 4.320 0.001 0.000 0.219 272 A C 2.123 179.263 177.584 -0.740 0.000 1.176 272 A CA 1.824 53.505 52.037 -0.592 0.000 0.631 272 A CB -1.467 17.564 19.000 0.051 0.000 0.814 272 A HN 0.931 nan 8.150 nan 0.000 0.446 273 G N -3.333 104.959 108.800 -0.846 0.000 2.985 273 G HA2 0.094 4.055 3.960 0.001 0.000 0.209 273 G HA3 0.094 4.055 3.960 0.001 0.000 0.209 273 G C 0.963 175.417 174.900 -0.743 0.000 1.165 273 G CA 0.657 44.627 45.100 -1.884 0.000 0.776 273 G HN 0.555 nan 8.290 nan 0.000 0.541 274 W N -0.005 120.666 121.300 -1.048 0.000 3.539 274 W HA 0.359 5.020 4.660 0.001 0.000 0.233 274 W C 1.573 177.885 176.519 -0.345 0.000 0.900 274 W CA 0.397 57.347 57.345 -0.657 0.000 2.360 274 W CB -0.378 28.536 29.460 -0.910 0.000 1.171 274 W HN 0.015 nan 8.180 nan 0.000 0.627 275 L N 0.825 121.852 121.223 -0.328 0.000 2.554 275 L HA 0.251 4.591 4.340 0.001 0.000 0.225 275 L C 2.205 178.824 176.870 -0.419 0.000 1.104 275 L CA 0.841 55.478 54.840 -0.339 0.000 0.866 275 L CB -0.870 40.942 42.059 -0.411 0.000 1.047 275 L HN 0.140 nan 8.230 nan 0.000 0.468 276 G N -0.559 107.803 108.800 -0.729 0.000 2.572 276 G HA2 -0.165 3.795 3.960 0.001 0.000 0.216 276 G HA3 -0.165 3.795 3.960 0.001 0.000 0.216 276 G C 0.128 174.897 174.900 -0.217 0.000 1.133 276 G CA -0.457 44.300 45.100 -0.571 0.000 0.791 276 G HN 0.169 nan 8.290 nan 0.000 0.538 277 W N 0.741 121.938 121.300 -0.173 0.000 2.343 277 W HA 0.266 4.927 4.660 0.001 0.000 0.337 277 W C -1.171 175.340 176.519 -0.013 0.000 1.320 277 W CA -1.642 55.676 57.345 -0.045 0.000 1.290 277 W CB 0.412 29.852 29.460 -0.032 0.000 1.206 277 W HN 0.034 nan 8.180 nan 0.000 0.565 278 P HA -0.329 nan 4.420 nan 0.000 0.218 278 P C 1.363 178.761 177.300 0.163 0.000 1.152 278 P CA 3.052 66.257 63.100 0.176 0.000 0.857 278 P CB 0.038 31.843 31.700 0.175 0.000 0.787 279 A N -1.194 121.737 122.820 0.185 0.000 2.014 279 A HA -0.130 4.191 4.320 0.001 0.000 0.218 279 A C 1.940 179.591 177.584 0.111 0.000 1.163 279 A CA 1.454 53.566 52.037 0.125 0.000 0.652 279 A CB -0.879 18.176 19.000 0.092 0.000 0.808 279 A HN 0.150 nan 8.150 nan 0.000 0.449 280 N N -0.713 118.066 118.700 0.131 0.000 2.392 280 N HA 0.100 4.841 4.740 0.001 0.000 0.177 280 N C 1.444 176.997 175.510 0.072 0.000 1.066 280 N CA 0.395 53.502 53.050 0.096 0.000 0.895 280 N CB -0.084 38.465 38.487 0.102 0.000 0.988 280 N HN 0.553 nan 8.380 nan 0.000 0.457 281 I N 1.176 121.789 120.570 0.072 0.000 2.353 281 I HA -0.239 3.931 4.170 0.001 0.000 0.248 281 I C 1.923 178.139 176.117 0.165 0.000 1.119 281 I CA 1.090 62.419 61.300 0.049 0.000 1.417 281 I CB 0.212 38.246 38.000 0.056 0.000 1.078 281 I HN 0.115 nan 8.210 nan 0.000 0.421 282 Q N 0.895 120.788 119.800 0.155 0.000 2.016 282 Q HA -0.132 4.208 4.340 0.001 0.000 0.200 282 Q C -0.630 175.474 176.000 0.173 0.000 0.978 282 Q CA 1.619 57.522 55.803 0.168 0.000 0.833 282 Q CB -1.250 27.564 28.738 0.126 0.000 0.895 282 Q HN 0.463 nan 8.270 nan 0.000 0.427 283 P HA -0.144 nan 4.420 nan 0.000 0.218 283 P C 0.932 178.334 177.300 0.170 0.000 1.149 283 P CA 1.779 64.955 63.100 0.126 0.000 0.817 283 P CB -0.056 31.697 31.700 0.088 0.000 0.785 284 A N 0.942 123.893 122.820 0.219 0.000 1.865 284 A HA -0.139 4.182 4.320 0.001 0.000 0.217 284 A C 2.528 180.481 177.584 0.615 0.000 1.191 284 A CA 2.587 54.856 52.037 0.387 0.000 0.623 284 A CB -1.646 17.526 19.000 0.285 0.000 0.826 284 A HN 0.230 nan 8.150 nan 0.000 0.444 285 A N -0.340 122.834 122.820 0.590 0.000 1.902 285 A HA -0.195 4.126 4.320 0.001 0.000 0.217 285 A C 1.917 179.688 177.584 0.312 0.000 1.181 285 A CA 1.743 54.064 52.037 0.474 0.000 0.623 285 A CB -0.589 18.619 19.000 0.347 0.000 0.818 285 A HN 0.671 nan 8.150 nan 0.000 0.443 286 E N -0.788 119.553 120.200 0.236 0.000 2.051 286 E HA -0.195 4.155 4.350 0.001 0.000 0.192 286 E C 1.977 178.659 176.600 0.137 0.000 0.991 286 E CA 1.260 57.755 56.400 0.158 0.000 0.799 286 E CB -0.293 29.476 29.700 0.115 0.000 0.748 286 E HN 0.517 nan 8.360 nan 0.000 0.449 287 L N 0.280 121.573 121.223 0.117 0.000 1.994 287 L HA -0.147 4.193 4.340 0.001 0.000 0.208 287 L C 2.012 178.860 176.870 -0.035 0.000 1.071 287 L CA 1.712 56.542 54.840 -0.016 0.000 0.745 287 L CB -0.505 41.468 42.059 -0.144 0.000 0.892 287 L HN -0.001 nan 8.230 nan 0.000 0.431 288 F N -0.100 119.951 119.950 0.168 0.000 2.146 288 F HA -0.095 4.433 4.527 0.001 0.000 0.298 288 F C 2.513 178.446 175.800 0.221 0.000 1.096 288 F CA 1.349 59.472 58.000 0.205 0.000 1.275 288 F CB -1.078 38.072 39.000 0.249 0.000 1.008 288 F HN 0.197 nan 8.300 nan 0.000 0.480 289 A N -0.369 122.691 122.820 0.401 0.000 1.930 289 A HA -0.201 4.120 4.320 0.001 0.000 0.217 289 A C 2.192 179.877 177.584 0.169 0.000 1.175 289 A CA 1.724 53.947 52.037 0.309 0.000 0.627 289 A CB -0.653 18.503 19.000 0.260 0.000 0.815 289 A HN 0.353 nan 8.150 nan 0.000 0.443 290 K N -0.441 120.029 120.400 0.116 0.000 2.062 290 K HA -0.049 4.272 4.320 0.001 0.000 0.205 290 K C 1.719 178.329 176.600 0.018 0.000 1.051 290 K CA 1.165 57.484 56.287 0.052 0.000 0.941 290 K CB -0.174 32.347 32.500 0.035 0.000 0.719 290 K HN 0.324 nan 8.250 nan 0.000 0.440 291 I N 0.915 121.496 120.570 0.019 0.000 2.226 291 I HA -0.272 3.898 4.170 0.001 0.000 0.245 291 I C 2.246 178.353 176.117 -0.017 0.000 1.100 291 I CA 1.361 62.660 61.300 -0.003 0.000 1.374 291 I CB -1.086 36.909 38.000 -0.009 0.000 1.057 291 I HN 0.260 nan 8.210 nan 0.000 0.413 292 Y N 1.930 122.103 120.300 -0.212 0.000 2.145 292 Y HA -0.278 4.273 4.550 0.001 0.000 0.286 292 Y C 2.713 178.462 175.900 -0.252 0.000 1.145 292 Y CA 2.284 60.147 58.100 -0.395 0.000 1.148 292 Y CB -0.404 37.518 38.460 -0.896 0.000 0.981 292 Y HN 0.309 nan 8.280 nan 0.000 0.507 293 E N -0.347 119.739 120.200 -0.190 0.000 2.051 293 E HA -0.232 4.118 4.350 0.001 0.000 0.192 293 E C 1.610 178.104 176.600 -0.175 0.000 0.991 293 E CA 1.637 57.913 56.400 -0.206 0.000 0.799 293 E CB -0.221 29.438 29.700 -0.068 0.000 0.748 293 E HN 0.449 nan 8.360 nan 0.000 0.449 294 D N -0.011 120.324 120.400 -0.108 0.000 2.263 294 D HA -0.094 4.547 4.640 0.001 0.000 0.208 294 D C 1.360 177.605 176.300 -0.092 0.000 0.971 294 D CA 1.129 55.083 54.000 -0.077 0.000 0.867 294 D CB -0.041 40.735 40.800 -0.039 0.000 0.929 294 D HN 0.296 nan 8.370 nan 0.000 0.492 295 A N -0.425 122.315 122.820 -0.133 0.000 2.251 295 A HA 0.429 4.750 4.320 0.001 0.000 0.209 295 A C 1.663 179.133 177.584 -0.190 0.000 1.187 295 A CA 0.830 52.787 52.037 -0.134 0.000 0.823 295 A CB -0.155 18.772 19.000 -0.122 0.000 0.846 295 A HN 0.200 nan 8.150 nan 0.000 0.486 296 G N -0.022 108.638 108.800 -0.232 0.000 2.147 296 G HA2 -0.287 3.674 3.960 0.001 0.000 0.244 296 G HA3 -0.287 3.674 3.960 0.001 0.000 0.244 296 G C 0.240 174.936 174.900 -0.341 0.000 1.005 296 G CA 0.221 45.182 45.100 -0.231 0.000 0.713 296 G HN 0.735 nan 8.290 nan 0.000 0.515 297 K N -1.637 118.398 120.400 -0.609 0.000 3.653 297 K HA -0.163 4.157 4.320 0.001 0.000 0.275 297 K C -2.260 174.070 176.600 -0.448 0.000 0.962 297 K CA 0.713 56.409 56.287 -0.986 0.000 0.773 297 K CB -1.164 30.845 32.500 -0.817 0.000 1.463 297 K HN 0.510 nan 8.250 nan 0.000 0.450 298 P HA -0.040 nan 4.420 nan 0.000 0.268 298 P C 0.691 177.962 177.300 -0.049 0.000 1.204 298 P CA -0.196 62.825 63.100 -0.131 0.000 0.768 298 P CB 0.814 32.453 31.700 -0.101 0.000 0.842 299 R N 3.621 124.094 120.500 -0.045 0.000 2.117 299 R HA -0.221 4.120 4.340 0.001 0.000 0.243 299 R C 1.581 177.869 176.300 -0.020 0.000 1.143 299 R CA 2.088 58.177 56.100 -0.017 0.000 0.968 299 R CB -0.756 29.528 30.300 -0.027 0.000 0.863 299 R HN 0.543 nan 8.270 nan 0.000 0.444 300 A N 0.591 123.385 122.820 -0.044 0.000 2.119 300 A HA 0.057 4.377 4.320 0.001 0.000 0.217 300 A C 0.863 178.394 177.584 -0.088 0.000 1.153 300 A CA 0.338 52.331 52.037 -0.073 0.000 0.692 300 A CB 0.087 19.032 19.000 -0.092 0.000 0.799 300 A HN 0.125 nan 8.150 nan 0.000 0.458 301 V N 1.144 121.038 119.914 -0.032 0.000 2.415 301 V HA 0.109 4.230 4.120 0.001 0.000 0.267 301 V C 1.481 177.531 176.094 -0.074 0.000 1.042 301 V CA 0.386 62.668 62.300 -0.030 0.000 1.000 301 V CB 0.539 32.419 31.823 0.096 0.000 1.015 301 V HN 0.607 nan 8.190 nan 0.000 0.478 302 R N 3.864 124.193 120.500 -0.286 0.000 2.189 302 R HA 0.367 4.707 4.340 0.001 0.000 0.203 302 R C 0.915 177.015 176.300 -0.334 0.000 1.012 302 R CA 1.251 57.140 56.100 -0.352 0.000 1.015 302 R CB 0.344 30.276 30.300 -0.613 0.000 0.938 302 R HN 0.860 nan 8.270 nan 0.000 0.472 303 G N -1.288 107.292 108.800 -0.366 0.000 2.591 303 G HA2 0.150 4.110 3.960 0.001 0.000 0.104 303 G HA3 0.150 4.110 3.960 0.001 0.000 0.104 303 G C -1.711 173.043 174.900 -0.244 0.000 1.097 303 G CA -0.483 44.392 45.100 -0.375 0.000 1.076 303 G HN 0.029 nan 8.290 nan 0.000 0.485 304 L N 0.546 121.526 121.223 -0.405 0.000 2.388 304 L HA 0.802 5.142 4.340 0.001 0.000 0.264 304 L C 0.096 176.915 176.870 -0.084 0.000 0.998 304 L CA -1.036 53.605 54.840 -0.331 0.000 0.817 304 L CB 2.275 43.905 42.059 -0.715 0.000 1.338 304 L HN 0.905 nan 8.230 nan 0.000 0.414 305 A N 0.929 123.754 122.820 0.008 0.000 2.317 305 A HA 0.825 5.145 4.320 0.001 0.000 0.327 305 A C -0.194 177.448 177.584 0.097 0.000 1.178 305 A CA -0.366 51.673 52.037 0.004 0.000 0.817 305 A CB 1.227 20.186 19.000 -0.067 0.000 1.189 305 A HN 0.711 nan 8.150 nan 0.000 0.489 306 T N -0.972 113.678 114.554 0.160 0.000 2.916 306 T HA 0.544 4.894 4.350 0.001 0.000 0.292 306 T C 0.199 175.025 174.700 0.209 0.000 1.064 306 T CA -0.271 61.979 62.100 0.250 0.000 1.011 306 T CB 1.296 70.394 68.868 0.383 0.000 1.152 306 T HN 1.136 nan 8.240 nan 0.000 0.510 307 N N -0.532 118.321 118.700 0.256 0.000 2.753 307 N HA -0.153 4.588 4.740 0.001 0.000 0.251 307 N C -0.333 175.219 175.510 0.071 0.000 1.097 307 N CA 0.792 53.946 53.050 0.173 0.000 0.786 307 N CB -1.668 36.924 38.487 0.174 0.000 1.137 307 N HN 0.695 nan 8.380 nan 0.000 0.566 308 V N 0.715 120.678 119.914 0.082 0.000 2.493 308 V HA 0.341 4.462 4.120 0.001 0.000 0.292 308 V C 1.648 177.757 176.094 0.024 0.000 1.016 308 V CA 0.821 63.145 62.300 0.040 0.000 1.097 308 V CB 0.247 32.079 31.823 0.016 0.000 0.947 308 V HN 0.657 nan 8.190 nan 0.000 0.479 309 A N 3.687 126.494 122.820 -0.021 0.000 2.847 309 A HA -0.209 4.112 4.320 0.001 0.000 0.263 309 A C 0.684 178.057 177.584 -0.351 0.000 1.391 309 A CA 1.481 53.436 52.037 -0.136 0.000 0.866 309 A CB -1.929 17.025 19.000 -0.076 0.000 1.057 309 A HN 0.808 nan 8.150 nan 0.000 0.673 310 N N -2.527 115.939 118.700 -0.390 0.000 3.100 310 N HA 0.740 5.481 4.740 0.001 0.000 0.344 310 N C 0.060 175.210 175.510 -0.600 0.000 1.413 310 N CA 0.029 52.697 53.050 -0.638 0.000 0.752 310 N CB 0.782 38.998 38.487 -0.451 0.000 1.519 310 N HN 0.186 nan 8.380 nan 0.000 0.620 311 Y N -0.941 119.358 120.300 -0.002 0.000 2.672 311 Y HA 0.373 4.924 4.550 0.001 0.000 0.252 311 Y C -0.156 175.807 175.900 0.105 0.000 1.132 311 Y CA -0.735 57.390 58.100 0.042 0.000 1.228 311 Y CB -0.006 38.473 38.460 0.031 0.000 1.310 311 Y HN 0.182 nan 8.280 nan 0.000 0.549 312 N N 1.911 120.767 118.700 0.260 0.000 2.479 312 N HA 0.265 5.006 4.740 0.001 0.000 0.257 312 N C 0.292 175.949 175.510 0.245 0.000 1.232 312 N CA 0.215 53.455 53.050 0.317 0.000 0.920 312 N CB 0.815 39.526 38.487 0.374 0.000 1.105 312 N HN 0.280 nan 8.380 nan 0.000 0.444 313 A N 1.939 124.891 122.820 0.219 0.000 2.445 313 A HA -0.019 4.302 4.320 0.001 0.000 0.242 313 A C 1.281 178.989 177.584 0.207 0.000 1.075 313 A CA -0.544 51.597 52.037 0.174 0.000 0.777 313 A CB -0.041 19.030 19.000 0.119 0.000 1.013 313 A HN 0.940 nan 8.150 nan 0.000 0.493 314 W N 2.239 123.549 121.300 0.017 0.000 2.380 314 W HA 0.011 4.671 4.660 0.001 0.000 0.317 314 W C 0.182 176.725 176.519 0.040 0.000 1.196 314 W CA 1.534 58.886 57.345 0.012 0.000 1.307 314 W CB 0.011 29.387 29.460 -0.140 0.000 1.157 314 W HN 0.636 nan 8.180 nan 0.000 0.483 315 S N 0.770 116.305 115.700 -0.275 0.000 2.689 315 S HA 0.420 4.891 4.470 0.001 0.000 0.274 315 S C -1.044 173.517 174.600 -0.064 0.000 1.176 315 S CA -0.583 57.390 58.200 -0.377 0.000 1.014 315 S CB 0.556 63.389 63.200 -0.612 0.000 1.071 315 S HN 0.215 nan 8.310 nan 0.000 0.478 316 V N 2.826 122.757 119.914 0.029 0.000 2.914 316 V HA 0.762 4.882 4.120 0.001 0.000 0.314 316 V C 1.000 177.187 176.094 0.154 0.000 1.084 316 V CA -0.153 62.199 62.300 0.087 0.000 0.963 316 V CB 1.419 33.288 31.823 0.076 0.000 1.025 316 V HN 0.900 nan 8.190 nan 0.000 0.432 317 S N 0.757 116.500 115.700 0.072 0.000 2.470 317 S HA 0.116 4.586 4.470 0.001 0.000 0.225 317 S C 0.881 175.480 174.600 -0.002 0.000 1.006 317 S CA 0.539 58.778 58.200 0.064 0.000 0.934 317 S CB -0.334 62.877 63.200 0.018 0.000 0.778 317 S HN 1.799 nan 8.310 nan 0.000 0.517 318 S N 1.316 116.953 115.700 -0.105 0.000 2.536 318 S HA 0.707 5.178 4.470 0.001 0.000 0.287 318 S C -3.478 170.795 174.600 -0.545 0.000 1.101 318 S CA -1.694 56.325 58.200 -0.302 0.000 0.950 318 S CB 1.549 64.618 63.200 -0.218 0.000 1.056 318 S HN 0.025 nan 8.310 nan 0.000 0.481 319 P HA 0.350 nan 4.420 nan 0.000 0.271 319 P C -2.591 174.314 177.300 -0.659 0.000 1.226 319 P CA -0.988 61.460 63.100 -1.086 0.000 0.765 319 P CB -0.622 30.433 31.700 -1.076 0.000 0.835 320 P HA 0.040 nan 4.420 nan 0.000 0.266 320 P C -1.852 174.902 177.300 -0.910 0.000 1.195 320 P CA -0.977 61.638 63.100 -0.808 0.000 0.768 320 P CB -0.447 30.603 31.700 -1.083 0.000 0.838 321 P HA -0.184 nan 4.420 nan 0.000 0.218 321 P C 0.962 178.026 177.300 -0.394 0.000 1.148 321 P CA 1.469 64.305 63.100 -0.440 0.000 0.822 321 P CB -0.548 31.001 31.700 -0.251 0.000 0.784 322 Y N -1.290 118.872 120.300 -0.230 0.000 2.616 322 Y HA 0.020 4.571 4.550 0.001 0.000 0.296 322 Y C 1.875 177.623 175.900 -0.255 0.000 1.154 322 Y CA 1.034 59.023 58.100 -0.184 0.000 1.325 322 Y CB -2.299 36.064 38.460 -0.163 0.000 1.007 322 Y HN -0.020 nan 8.280 nan 0.000 0.542 323 T N -2.219 111.967 114.554 -0.613 0.000 3.067 323 T HA 0.062 4.413 4.350 0.001 0.000 0.257 323 T C 0.932 175.500 174.700 -0.221 0.000 1.105 323 T CA 0.164 61.821 62.100 -0.739 0.000 1.104 323 T CB -0.818 67.331 68.868 -1.199 0.000 0.925 323 T HN 0.389 nan 8.240 nan 0.000 0.498 324 S N 3.112 118.719 115.700 -0.155 0.000 2.560 324 S HA 0.313 4.783 4.470 0.001 0.000 0.284 324 S C -1.605 173.121 174.600 0.210 0.000 1.327 324 S CA -0.974 57.207 58.200 -0.032 0.000 1.055 324 S CB 0.576 63.733 63.200 -0.073 0.000 0.868 324 S HN 0.364 nan 8.310 nan 0.000 0.506 325 P HA 0.218 nan 4.420 nan 0.000 0.254 325 P C -0.538 176.800 177.300 0.063 0.000 1.620 325 P CA -0.462 62.718 63.100 0.133 0.000 1.050 325 P CB -0.284 31.513 31.700 0.162 0.000 1.539 326 N N 3.104 121.706 118.700 -0.163 0.000 2.438 326 N HA 0.008 4.749 4.740 0.001 0.000 0.267 326 N C -1.026 174.375 175.510 -0.182 0.000 1.222 326 N CA -1.569 51.203 53.050 -0.464 0.000 0.930 326 N CB 0.784 38.551 38.487 -1.201 0.000 1.083 326 N HN 0.074 nan 8.380 nan 0.000 0.476 327 P HA -0.082 nan 4.420 nan 0.000 0.220 327 P C -0.495 176.745 177.300 -0.101 0.000 1.148 327 P CA 0.879 63.964 63.100 -0.025 0.000 0.803 327 P CB 0.282 31.996 31.700 0.023 0.000 0.782 328 N N 0.732 119.357 118.700 -0.125 0.000 3.034 328 N HA 0.040 4.781 4.740 0.001 0.000 0.265 328 N C 0.515 175.960 175.510 -0.107 0.000 1.166 328 N CA -0.253 52.715 53.050 -0.136 0.000 1.081 328 N CB -0.365 38.094 38.487 -0.045 0.000 1.378 328 N HN 0.383 nan 8.380 nan 0.000 0.520 329 Y N -0.717 119.449 120.300 -0.224 0.000 2.457 329 Y HA 0.272 4.823 4.550 0.001 0.000 0.263 329 Y C -0.359 175.499 175.900 -0.069 0.000 1.164 329 Y CA -0.875 57.105 58.100 -0.200 0.000 1.274 329 Y CB 0.167 38.379 38.460 -0.412 0.000 1.097 329 Y HN 0.061 nan 8.280 nan 0.000 0.523 330 D N -1.975 118.248 120.400 -0.295 0.000 2.664 330 D HA 0.163 4.804 4.640 0.001 0.000 0.292 330 D C 0.493 176.798 176.300 0.008 0.000 1.214 330 D CA -0.715 53.247 54.000 -0.063 0.000 0.932 330 D CB 0.555 41.259 40.800 -0.160 0.000 1.420 330 D HN -0.122 nan 8.370 nan 0.000 0.471 331 E N -0.047 120.203 120.200 0.083 0.000 2.152 331 E HA -0.121 4.229 4.350 0.001 0.000 0.192 331 E C 1.526 178.110 176.600 -0.026 0.000 0.983 331 E CA 0.775 57.298 56.400 0.205 0.000 0.818 331 E CB -0.050 29.890 29.700 0.399 0.000 0.758 331 E HN 0.574 nan 8.360 nan 0.000 0.467 332 K N 0.357 120.450 120.400 -0.512 0.000 2.009 332 K HA -0.216 4.104 4.320 0.001 0.000 0.210 332 K C 2.049 178.400 176.600 -0.415 0.000 1.049 332 K CA 1.659 57.420 56.287 -0.876 0.000 0.929 332 K CB -0.162 31.501 32.500 -1.396 0.000 0.714 332 K HN 0.117 nan 8.250 nan 0.000 0.440 333 H N -1.335 117.502 119.070 -0.389 0.000 2.319 333 H HA -0.182 4.375 4.556 0.001 0.000 0.299 333 H C 1.847 177.117 175.328 -0.096 0.000 1.092 333 H CA 2.156 58.050 56.048 -0.256 0.000 1.302 333 H CB -0.450 29.094 29.762 -0.364 0.000 1.373 333 H HN 0.305 nan 8.280 nan 0.000 0.497 334 Y N 1.048 121.299 120.300 -0.081 0.000 2.081 334 Y HA -0.245 4.306 4.550 0.001 0.000 0.280 334 Y C 2.221 178.053 175.900 -0.113 0.000 1.163 334 Y CA 1.591 59.632 58.100 -0.099 0.000 1.135 334 Y CB -0.848 37.556 38.460 -0.094 0.000 0.970 334 Y HN 0.181 nan 8.280 nan 0.000 0.498 335 I N 0.139 120.491 120.570 -0.363 0.000 2.315 335 I HA -0.259 3.912 4.170 0.001 0.000 0.248 335 I C 2.256 178.175 176.117 -0.329 0.000 1.117 335 I CA 1.594 62.482 61.300 -0.687 0.000 1.404 335 I CB -0.403 37.127 38.000 -0.783 0.000 1.071 335 I HN 0.274 nan 8.210 nan 0.000 0.419 336 E N 0.697 120.815 120.200 -0.137 0.000 2.204 336 E HA -0.161 4.190 4.350 0.001 0.000 0.194 336 E C 2.201 178.825 176.600 0.039 0.000 0.989 336 E CA 1.096 57.517 56.400 0.036 0.000 0.824 336 E CB -0.038 29.670 29.700 0.014 0.000 0.756 336 E HN 0.520 nan 8.360 nan 0.000 0.477 337 A N 0.469 123.307 122.820 0.029 0.000 1.943 337 A HA -0.051 4.270 4.320 0.001 0.000 0.213 337 A C 1.774 179.441 177.584 0.138 0.000 1.181 337 A CA 0.286 52.375 52.037 0.087 0.000 0.653 337 A CB -0.239 18.828 19.000 0.113 0.000 0.833 337 A HN 0.209 nan 8.150 nan 0.000 0.451 338 F N 1.146 121.018 119.950 -0.129 0.000 2.128 338 F HA -0.005 4.523 4.527 0.001 0.000 0.295 338 F C 2.240 177.958 175.800 -0.137 0.000 1.100 338 F CA 1.368 59.282 58.000 -0.144 0.000 1.260 338 F CB -0.485 38.289 39.000 -0.377 0.000 1.009 338 F HN 0.248 nan 8.300 nan 0.000 0.476 339 R N 1.157 121.558 120.500 -0.165 0.000 2.083 339 R HA -0.113 4.227 4.340 0.001 0.000 0.237 339 R C -0.948 175.197 176.300 -0.258 0.000 1.137 339 R CA 1.985 57.889 56.100 -0.326 0.000 0.951 339 R CB -2.079 27.875 30.300 -0.576 0.000 0.851 339 R HN 0.160 nan 8.270 nan 0.000 0.434 340 P HA -0.115 nan 4.420 nan 0.000 0.216 340 P C 1.168 178.451 177.300 -0.029 0.000 1.150 340 P CA 1.349 64.416 63.100 -0.055 0.000 0.837 340 P CB -0.116 31.594 31.700 0.017 0.000 0.786 341 L N -1.689 119.537 121.223 0.006 0.000 2.056 341 L HA -0.133 4.208 4.340 0.001 0.000 0.207 341 L C 2.580 179.447 176.870 -0.005 0.000 1.078 341 L CA 1.204 56.073 54.840 0.048 0.000 0.749 341 L CB -1.063 41.086 42.059 0.151 0.000 0.901 341 L HN -0.084 nan 8.230 nan 0.000 0.433 342 L N -0.255 120.885 121.223 -0.139 0.000 2.017 342 L HA -0.233 4.108 4.340 0.001 0.000 0.208 342 L C 2.645 179.455 176.870 -0.101 0.000 1.073 342 L CA 1.467 56.188 54.840 -0.199 0.000 0.745 342 L CB -0.461 41.261 42.059 -0.562 0.000 0.894 342 L HN 0.301 nan 8.230 nan 0.000 0.432 343 E N 0.273 120.389 120.200 -0.139 0.000 2.110 343 E HA -0.237 4.114 4.350 0.001 0.000 0.193 343 E C 2.187 178.785 176.600 -0.002 0.000 0.988 343 E CA 1.132 57.486 56.400 -0.076 0.000 0.804 343 E CB -0.031 29.607 29.700 -0.103 0.000 0.745 343 E HN 0.444 nan 8.360 nan 0.000 0.458 344 A N 0.758 123.580 122.820 0.004 0.000 2.019 344 A HA -0.120 4.200 4.320 0.001 0.000 0.219 344 A C 1.851 179.464 177.584 0.049 0.000 1.164 344 A CA 1.193 53.249 52.037 0.030 0.000 0.644 344 A CB -0.270 18.751 19.000 0.035 0.000 0.805 344 A HN 0.159 nan 8.150 nan 0.000 0.449 345 R N -1.579 118.958 120.500 0.062 0.000 2.466 345 R HA 0.318 4.659 4.340 0.001 0.000 0.279 345 R C 1.014 177.388 176.300 0.122 0.000 0.976 345 R CA 0.490 56.644 56.100 0.089 0.000 1.081 345 R CB 0.142 30.505 30.300 0.106 0.000 1.215 345 R HN 0.597 nan 8.270 nan 0.000 0.546 346 G N 0.748 109.621 108.800 0.121 0.000 2.176 346 G HA2 -0.269 3.692 3.960 0.001 0.000 0.232 346 G HA3 -0.269 3.692 3.960 0.001 0.000 0.232 346 G C -0.348 174.719 174.900 0.279 0.000 0.986 346 G CA -0.397 44.801 45.100 0.164 0.000 0.643 346 G HN 0.314 nan 8.290 nan 0.000 0.522 347 F N 3.016 122.954 119.950 -0.021 0.000 2.564 347 F HA 0.556 5.084 4.527 0.001 0.000 0.368 347 F C -2.371 173.242 175.800 -0.311 0.000 1.127 347 F CA -3.620 54.222 58.000 -0.263 0.000 1.170 347 F CB 1.812 40.604 39.000 -0.346 0.000 1.397 347 F HN -0.045 nan 8.300 nan 0.000 0.493 348 P HA 0.205 nan 4.420 nan 0.000 0.225 348 P C -0.310 176.752 177.300 -0.395 0.000 1.813 348 P CA 0.060 63.026 63.100 -0.223 0.000 1.013 348 P CB 0.014 31.669 31.700 -0.075 0.000 1.961 349 A N 3.195 125.514 122.820 -0.835 0.000 2.477 349 A HA 0.189 4.509 4.320 0.001 0.000 0.246 349 A C 0.658 177.857 177.584 -0.642 0.000 1.078 349 A CA -0.061 51.344 52.037 -1.053 0.000 0.770 349 A CB 0.117 18.031 19.000 -1.809 0.000 1.011 349 A HN 0.336 nan 8.150 nan 0.000 0.494 350 Q N 0.335 119.896 119.800 -0.399 0.000 2.212 350 Q HA 0.578 4.919 4.340 0.001 0.000 0.238 350 Q C -1.339 174.531 176.000 -0.216 0.000 0.955 350 Q CA 0.132 55.878 55.803 -0.096 0.000 0.906 350 Q CB 1.300 30.080 28.738 0.070 0.000 1.215 350 Q HN 0.619 nan 8.270 nan 0.000 0.478 351 F N 0.640 120.593 119.950 0.006 0.000 2.561 351 F HA 0.523 5.051 4.527 0.001 0.000 0.321 351 F C 0.331 176.028 175.800 -0.172 0.000 1.065 351 F CA -1.046 56.922 58.000 -0.053 0.000 0.934 351 F CB 1.350 40.286 39.000 -0.107 0.000 1.215 351 F HN 0.334 nan 8.300 nan 0.000 0.471 352 I N 0.038 120.522 120.570 -0.143 0.000 2.603 352 I HA 0.847 5.017 4.170 0.001 0.000 0.300 352 I C -1.533 174.536 176.117 -0.079 0.000 1.017 352 I CA -1.076 60.045 61.300 -0.298 0.000 1.098 352 I CB 1.974 39.610 38.000 -0.607 0.000 1.279 352 I HN 0.215 nan 8.210 nan 0.000 0.437 353 V N 3.747 123.648 119.914 -0.021 0.000 2.407 353 V HA 0.254 4.374 4.120 0.001 0.000 0.291 353 V C -0.395 175.798 176.094 0.165 0.000 1.018 353 V CA -0.392 61.994 62.300 0.144 0.000 0.842 353 V CB 1.351 33.348 31.823 0.289 0.000 0.996 353 V HN 0.761 nan 8.190 nan 0.000 0.426 354 D N 3.893 124.367 120.400 0.124 0.000 2.450 354 D HA 0.126 4.767 4.640 0.001 0.000 0.247 354 D C 0.455 176.836 176.300 0.135 0.000 1.162 354 D CA 0.485 54.559 54.000 0.124 0.000 0.879 354 D CB 1.139 41.974 40.800 0.059 0.000 1.163 354 D HN 0.501 nan 8.370 nan 0.000 0.472 355 Q N 2.321 122.215 119.800 0.158 0.000 2.086 355 Q HA 0.174 4.514 4.340 0.001 0.000 0.220 355 Q C 1.459 177.401 176.000 -0.096 0.000 0.792 355 Q CA -0.122 55.738 55.803 0.095 0.000 1.062 355 Q CB 1.269 30.080 28.738 0.121 0.000 1.198 355 Q HN 0.642 nan 8.270 nan 0.000 0.466 356 G N 0.952 109.508 108.800 -0.408 0.000 2.471 356 G HA2 -0.192 3.769 3.960 0.001 0.000 0.219 356 G HA3 -0.192 3.769 3.960 0.001 0.000 0.219 356 G C 1.185 175.742 174.900 -0.572 0.000 1.125 356 G CA 0.268 44.666 45.100 -1.170 0.000 0.775 356 G HN 0.129 nan 8.290 nan 0.000 0.548 357 R N -0.141 120.219 120.500 -0.233 0.000 2.690 357 R HA 0.270 4.610 4.340 0.001 0.000 0.419 357 R C 0.528 176.868 176.300 0.067 0.000 1.090 357 R CA -0.072 55.985 56.100 -0.073 0.000 1.064 357 R CB 0.815 31.146 30.300 0.052 0.000 1.391 357 R HN 0.123 nan 8.270 nan 0.000 0.586 358 S N -0.327 115.394 115.700 0.035 0.000 2.539 358 S HA 0.067 4.537 4.470 0.001 0.000 0.221 358 S C 1.649 176.296 174.600 0.079 0.000 0.987 358 S CA 0.061 58.317 58.200 0.093 0.000 0.929 358 S CB 1.110 64.369 63.200 0.099 0.000 0.832 358 S HN 0.576 nan 8.310 nan 0.000 0.492 359 G N 1.888 110.726 108.800 0.063 0.000 2.432 359 G HA2 -0.145 3.816 3.960 0.001 0.000 0.219 359 G HA3 -0.145 3.816 3.960 0.001 0.000 0.219 359 G C 0.558 175.482 174.900 0.041 0.000 1.135 359 G CA 0.589 45.730 45.100 0.068 0.000 0.767 359 G HN 0.394 nan 8.290 nan 0.000 0.550 360 K N 0.666 121.078 120.400 0.021 0.000 2.265 360 K HA 0.381 4.701 4.320 0.001 0.000 0.267 360 K C -0.899 175.715 176.600 0.022 0.000 0.994 360 K CA -0.485 55.804 56.287 0.004 0.000 0.860 360 K CB 0.725 33.204 32.500 -0.035 0.000 1.099 360 K HN -0.044 nan 8.250 nan 0.000 0.448 361 Q N 3.674 123.488 119.800 0.022 0.000 2.305 361 Q HA 0.382 4.723 4.340 0.001 0.000 0.271 361 Q C -2.313 173.684 176.000 -0.005 0.000 1.046 361 Q CA -1.996 53.826 55.803 0.032 0.000 0.798 361 Q CB 1.546 30.307 28.738 0.039 0.000 1.286 361 Q HN 0.641 nan 8.270 nan 0.000 0.435 362 P HA 0.149 nan 4.420 nan 0.000 0.272 362 P C 0.063 177.422 177.300 0.099 0.000 1.240 362 P CA -0.218 62.915 63.100 0.055 0.000 0.791 362 P CB 0.365 32.061 31.700 -0.007 0.000 0.978 363 T N -3.044 111.614 114.554 0.173 0.000 2.729 363 T HA 0.346 4.697 4.350 0.001 0.000 0.298 363 T C 1.242 175.923 174.700 -0.032 0.000 1.013 363 T CA -0.038 62.055 62.100 -0.011 0.000 0.957 363 T CB 0.101 68.875 68.868 -0.157 0.000 1.130 363 T HN 0.421 nan 8.240 nan 0.000 0.526 364 G N -0.632 108.087 108.800 -0.136 0.000 3.233 364 G HA2 0.165 4.126 3.960 0.001 0.000 0.227 364 G HA3 0.165 4.126 3.960 0.001 0.000 0.227 364 G C 0.335 175.144 174.900 -0.151 0.000 1.175 364 G CA -0.418 44.615 45.100 -0.112 0.000 0.781 364 G HN 0.728 nan 8.290 nan 0.000 0.542 365 Q N 0.476 120.101 119.800 -0.292 0.000 2.300 365 Q HA 0.136 4.476 4.340 0.001 0.000 0.280 365 Q C 0.956 176.819 176.000 -0.228 0.000 1.033 365 Q CA -0.007 55.592 55.803 -0.340 0.000 0.903 365 Q CB 0.997 29.353 28.738 -0.637 0.000 1.195 365 Q HN 0.009 nan 8.270 nan 0.000 0.386 366 K N 1.480 121.831 120.400 -0.080 0.000 2.137 366 K HA 0.046 4.367 4.320 0.001 0.000 0.202 366 K C 0.102 176.629 176.600 -0.122 0.000 1.052 366 K CA 1.049 57.318 56.287 -0.030 0.000 0.961 366 K CB 0.503 33.046 32.500 0.071 0.000 0.741 366 K HN 0.547 nan 8.250 nan 0.000 0.452 367 E N -1.258 118.677 120.200 -0.443 0.000 2.312 367 E HA 0.039 4.390 4.350 0.001 0.000 0.267 367 E C 0.182 176.643 176.600 -0.231 0.000 0.894 367 E CA -0.582 55.592 56.400 -0.377 0.000 0.773 367 E CB 0.964 30.311 29.700 -0.589 0.000 1.241 367 E HN -0.048 nan 8.360 nan 0.000 0.432 368 W N 2.500 123.750 121.300 -0.084 0.000 2.425 368 W HA 0.019 4.680 4.660 0.001 0.000 0.277 368 W C 1.491 178.055 176.519 0.075 0.000 1.231 368 W CA 1.747 59.114 57.345 0.037 0.000 1.248 368 W CB -0.270 29.379 29.460 0.315 0.000 1.117 368 W HN 0.692 nan 8.180 nan 0.000 0.568 369 G N -1.556 107.390 108.800 0.244 0.000 2.848 369 G HA2 -0.130 3.830 3.960 0.001 0.000 0.208 369 G HA3 -0.130 3.830 3.960 0.001 0.000 0.208 369 G C 0.067 175.144 174.900 0.295 0.000 1.152 369 G CA -0.238 44.988 45.100 0.209 0.000 0.789 369 G HN 0.344 nan 8.290 nan 0.000 0.531 370 H N 0.699 119.819 119.070 0.084 0.000 3.008 370 H HA 0.075 4.632 4.556 0.001 0.000 0.268 370 H C 0.773 176.066 175.328 -0.059 0.000 1.323 370 H CA -0.869 55.135 56.048 -0.073 0.000 1.401 370 H CB 0.252 29.962 29.762 -0.086 0.000 1.556 370 H HN 0.623 nan 8.280 nan 0.000 0.502 371 W N 1.542 122.876 121.300 0.057 0.000 2.942 371 W HA 0.133 4.794 4.660 0.001 0.000 0.263 371 W C -0.021 176.572 176.519 0.123 0.000 1.296 371 W CA -0.459 56.942 57.345 0.093 0.000 1.504 371 W CB -0.533 28.855 29.460 -0.120 0.000 1.096 371 W HN 0.336 nan 8.180 nan 0.000 0.639 372 c N 5.436 123.790 118.600 -0.410 0.000 2.303 372 c HA 0.243 4.814 4.570 0.001 0.000 0.341 372 c C 0.897 174.915 174.090 -0.120 0.000 1.244 372 c CA -0.424 55.712 56.329 -0.321 0.000 1.765 372 c CB -1.556 40.441 42.510 -0.855 0.000 2.379 372 c HN 0.377 nan 8.230 nan 0.000 0.530 373 N N 3.387 122.072 118.700 -0.025 0.000 2.725 373 N HA -0.201 4.540 4.740 0.001 0.000 0.251 373 N C -0.003 175.553 175.510 0.077 0.000 1.031 373 N CA 1.204 54.171 53.050 -0.137 0.000 0.720 373 N CB -1.211 37.275 38.487 -0.002 0.000 0.930 373 N HN 0.998 nan 8.380 nan 0.000 0.543 374 A N 0.485 123.305 122.820 0.001 0.000 2.477 374 A HA 0.389 4.709 4.320 0.001 0.000 0.246 374 A C 1.281 178.801 177.584 -0.106 0.000 1.078 374 A CA -0.479 51.435 52.037 -0.204 0.000 0.770 374 A CB 0.205 18.785 19.000 -0.699 0.000 1.011 374 A HN 0.488 nan 8.150 nan 0.000 0.494 375 I N -0.248 120.248 120.570 -0.122 0.000 3.138 375 I HA 0.593 4.764 4.170 0.001 0.000 0.288 375 I C 1.060 177.049 176.117 -0.212 0.000 1.148 375 I CA 0.261 61.467 61.300 -0.156 0.000 1.315 375 I CB 0.420 38.354 38.000 -0.111 0.000 1.426 375 I HN 1.245 nan 8.210 nan 0.000 0.615 376 G N 2.171 110.842 108.800 -0.215 0.000 2.176 376 G HA2 -0.223 3.738 3.960 0.001 0.000 0.252 376 G HA3 -0.223 3.738 3.960 0.001 0.000 0.252 376 G C 0.119 174.905 174.900 -0.190 0.000 1.024 376 G CA 0.371 45.364 45.100 -0.178 0.000 0.755 376 G HN 1.300 nan 8.290 nan 0.000 0.507 377 T N -2.297 112.105 114.554 -0.253 0.000 2.950 377 T HA 0.879 5.229 4.350 0.001 0.000 0.288 377 T C 0.274 174.827 174.700 -0.246 0.000 1.035 377 T CA 0.036 62.013 62.100 -0.204 0.000 1.028 377 T CB 2.863 71.638 68.868 -0.154 0.000 1.109 377 T HN 1.629 nan 8.240 nan 0.000 0.514 378 G N 0.276 108.973 108.800 -0.172 0.000 2.660 378 G HA2 0.578 4.539 3.960 0.001 0.000 0.294 378 G HA3 0.578 4.539 3.960 0.001 0.000 0.294 378 G C -1.174 173.637 174.900 -0.148 0.000 1.369 378 G CA -0.971 44.012 45.100 -0.195 0.000 0.912 378 G HN 0.575 nan 8.290 nan 0.000 0.479 379 F N 0.719 120.657 119.950 -0.021 0.000 2.629 379 F HA 0.390 4.918 4.527 0.001 0.000 0.377 379 F C 1.387 177.233 175.800 0.078 0.000 1.101 379 F CA 1.238 59.230 58.000 -0.014 0.000 1.301 379 F CB 0.851 40.030 39.000 0.299 0.000 1.062 379 F HN 0.548 nan 8.300 nan 0.000 0.583 380 G N 2.405 111.360 108.800 0.259 0.000 2.990 380 G HA2 0.481 4.441 3.960 0.001 0.000 0.208 380 G HA3 0.481 4.441 3.960 0.001 0.000 0.208 380 G C -0.508 174.635 174.900 0.405 0.000 1.334 380 G CA -1.141 44.108 45.100 0.249 0.000 1.024 380 G HN 0.456 nan 8.290 nan 0.000 0.574 381 M N 1.230 120.970 119.600 0.233 0.000 2.248 381 M HA 0.087 4.567 4.480 0.001 0.000 0.343 381 M C 0.505 176.984 176.300 0.299 0.000 1.243 381 M CA 0.101 55.491 55.300 0.150 0.000 1.025 381 M CB 0.349 32.900 32.600 -0.082 0.000 1.759 381 M HN 0.279 nan 8.290 nan 0.000 0.452 382 R N 3.012 123.576 120.500 0.105 0.000 2.641 382 R HA 0.294 4.635 4.340 0.001 0.000 0.269 382 R C -2.396 173.865 176.300 -0.064 0.000 1.074 382 R CA -1.971 54.074 56.100 -0.091 0.000 1.133 382 R CB -0.752 29.453 30.300 -0.158 0.000 1.029 382 R HN 0.344 nan 8.270 nan 0.000 0.488 383 P HA 0.010 nan 4.420 nan 0.000 0.262 383 P C -0.290 176.999 177.300 -0.018 0.000 1.182 383 P CA 0.697 63.762 63.100 -0.058 0.000 0.761 383 P CB 0.616 32.257 31.700 -0.098 0.000 0.795 384 T N 1.206 115.762 114.554 0.003 0.000 2.957 384 T HA 0.520 4.870 4.350 0.001 0.000 0.336 384 T C 0.420 175.053 174.700 -0.111 0.000 1.462 384 T CA -0.107 61.986 62.100 -0.012 0.000 1.073 384 T CB 0.796 69.683 68.868 0.033 0.000 1.319 384 T HN 0.122 nan 8.240 nan 0.000 0.485 385 A N 2.979 125.756 122.820 -0.071 0.000 2.169 385 A HA 0.244 4.565 4.320 0.001 0.000 0.212 385 A C 1.111 178.613 177.584 -0.137 0.000 1.153 385 A CA 0.361 52.335 52.037 -0.105 0.000 0.756 385 A CB -0.442 18.576 19.000 0.030 0.000 0.813 385 A HN 0.641 nan 8.150 nan 0.000 0.471 386 N N 1.165 119.809 118.700 -0.094 0.000 2.968 386 N HA 0.065 4.806 4.740 0.001 0.000 0.271 386 N C 1.002 176.455 175.510 -0.095 0.000 1.174 386 N CA 0.771 53.780 53.050 -0.068 0.000 1.096 386 N CB 0.162 38.641 38.487 -0.013 0.000 1.403 386 N HN 0.328 nan 8.380 nan 0.000 0.522 387 T N -1.822 112.586 114.554 -0.244 0.000 3.057 387 T HA 0.174 4.525 4.350 0.001 0.000 0.254 387 T C 1.428 176.067 174.700 -0.102 0.000 1.094 387 T CA 0.365 62.199 62.100 -0.443 0.000 1.088 387 T CB -0.189 68.126 68.868 -0.921 0.000 0.934 387 T HN 0.348 nan 8.240 nan 0.000 0.497 388 G N 1.203 109.986 108.800 -0.029 0.000 2.180 388 G HA2 -0.273 3.688 3.960 0.001 0.000 0.263 388 G HA3 -0.273 3.688 3.960 0.001 0.000 0.263 388 G C -0.047 174.892 174.900 0.065 0.000 0.989 388 G CA 0.551 45.675 45.100 0.041 0.000 0.692 388 G HN 0.849 nan 8.290 nan 0.000 0.526 389 H N 0.095 119.129 119.070 -0.059 0.000 2.689 389 H HA 0.300 4.857 4.556 0.001 0.000 0.346 389 H C 1.559 176.828 175.328 -0.098 0.000 1.037 389 H CA 0.155 56.184 56.048 -0.033 0.000 1.234 389 H CB 1.246 31.067 29.762 0.098 0.000 1.572 389 H HN 0.403 nan 8.280 nan 0.000 0.524 390 Q N 3.133 122.807 119.800 -0.211 0.000 2.197 390 Q HA -0.191 4.150 4.340 0.001 0.000 0.207 390 Q C 0.011 176.084 176.000 0.121 0.000 0.984 390 Q CA 1.770 57.488 55.803 -0.141 0.000 0.869 390 Q CB -0.092 28.434 28.738 -0.353 0.000 0.906 390 Q HN 0.523 nan 8.270 nan 0.000 0.426 391 Y N 0.342 120.857 120.300 0.358 0.000 2.482 391 Y HA 0.310 4.860 4.550 0.001 0.000 0.270 391 Y C 0.303 176.304 175.900 0.168 0.000 1.152 391 Y CA -0.805 57.439 58.100 0.240 0.000 1.292 391 Y CB 0.860 39.452 38.460 0.220 0.000 1.070 391 Y HN -0.113 nan 8.280 nan 0.000 0.528 392 V N 1.160 121.192 119.914 0.196 0.000 2.326 392 V HA 0.179 4.300 4.120 0.001 0.000 0.281 392 V C 0.269 176.267 176.094 -0.160 0.000 1.015 392 V CA -0.848 61.418 62.300 -0.057 0.000 0.823 392 V CB 1.508 33.106 31.823 -0.375 0.000 1.009 392 V HN 0.060 nan 8.190 nan 0.000 0.436 393 D N 3.386 123.731 120.400 -0.091 0.000 2.144 393 D HA 0.120 4.760 4.640 0.001 0.000 0.200 393 D C 0.783 176.877 176.300 -0.343 0.000 0.978 393 D CA 1.632 55.581 54.000 -0.086 0.000 0.833 393 D CB 0.473 41.357 40.800 0.140 0.000 0.961 393 D HN 0.725 nan 8.370 nan 0.000 0.470 394 A N -0.696 121.758 122.820 -0.610 0.000 2.594 394 A HA 0.474 4.794 4.320 0.001 0.000 0.296 394 A C -1.501 175.644 177.584 -0.731 0.000 1.061 394 A CA -0.747 50.806 52.037 -0.806 0.000 0.689 394 A CB 0.538 18.691 19.000 -1.413 0.000 1.280 394 A HN -0.108 nan 8.150 nan 0.000 0.406 395 F N 1.112 120.844 119.950 -0.363 0.000 2.396 395 F HA 0.552 5.079 4.527 0.001 0.000 0.343 395 F C 0.815 176.530 175.800 -0.143 0.000 1.104 395 F CA -0.248 57.610 58.000 -0.236 0.000 1.161 395 F CB 1.603 40.492 39.000 -0.186 0.000 1.146 395 F HN 0.607 nan 8.300 nan 0.000 0.522 396 V N -0.872 119.161 119.914 0.198 0.000 3.160 396 V HA 0.599 4.719 4.120 0.001 0.000 0.310 396 V C -1.872 174.551 176.094 0.549 0.000 1.181 396 V CA -1.156 61.314 62.300 0.283 0.000 1.047 396 V CB 2.253 34.240 31.823 0.273 0.000 1.068 396 V HN 0.600 nan 8.190 nan 0.000 0.441 397 W N 1.327 122.771 121.300 0.240 0.000 2.338 397 W HA 0.761 5.422 4.660 0.002 0.000 0.315 397 W C 0.449 177.162 176.519 0.323 0.000 1.005 397 W CA -1.134 56.350 57.345 0.231 0.000 1.380 397 W CB 1.012 30.590 29.460 0.195 0.000 1.235 397 W HN 0.480 nan 8.180 nan 0.000 0.409 398 V N 1.730 121.854 119.914 0.350 0.000 2.326 398 V HA -0.041 4.080 4.120 0.001 0.000 0.238 398 V C 0.949 177.352 176.094 0.514 0.000 1.038 398 V CA 0.780 63.186 62.300 0.177 0.000 1.032 398 V CB -0.587 31.094 31.823 -0.237 0.000 0.675 398 V HN 0.116 nan 8.190 nan 0.000 0.467 399 K N 2.876 123.501 120.400 0.374 0.000 2.349 399 K HA 0.206 4.527 4.320 0.001 0.000 0.288 399 K C -2.819 173.904 176.600 0.203 0.000 1.058 399 K CA -2.032 54.423 56.287 0.279 0.000 0.953 399 K CB 0.722 33.255 32.500 0.055 0.000 0.997 399 K HN 0.170 nan 8.250 nan 0.000 0.477 400 P HA 0.177 nan 4.420 nan 0.000 0.286 400 P C -0.427 177.060 177.300 0.312 0.000 1.321 400 P CA -0.461 62.771 63.100 0.220 0.000 0.790 400 P CB 1.299 33.155 31.700 0.260 0.000 0.897 401 G N 2.428 111.439 108.800 0.352 0.000 2.305 401 G HA2 0.336 4.296 3.960 0.001 0.000 0.243 401 G HA3 0.336 4.296 3.960 0.001 0.000 0.243 401 G C 1.017 176.217 174.900 0.500 0.000 1.288 401 G CA 0.421 45.727 45.100 0.344 0.000 0.901 401 G HN 0.775 nan 8.290 nan 0.000 0.516 402 G N 1.698 110.578 108.800 0.133 0.000 2.307 402 G HA2 -0.209 3.752 3.960 0.001 0.000 0.210 402 G HA3 -0.209 3.752 3.960 0.001 0.000 0.210 402 G C 0.275 174.815 174.900 -0.599 0.000 1.005 402 G CA 0.060 44.909 45.100 -0.417 0.000 0.634 402 G HN 0.734 nan 8.290 nan 0.000 0.496 403 E N 0.868 121.012 120.200 -0.094 0.000 2.223 403 E HA 0.423 4.773 4.350 0.001 0.000 0.282 403 E C 0.543 177.101 176.600 -0.071 0.000 1.046 403 E CA -0.364 56.044 56.400 0.014 0.000 0.857 403 E CB 1.421 31.189 29.700 0.115 0.000 1.055 403 E HN 0.332 nan 8.360 nan 0.000 0.409 404 C N 3.422 122.703 119.300 -0.031 0.000 2.665 404 C HA -0.060 4.401 4.460 0.001 0.000 0.416 404 C C 1.283 176.237 174.990 -0.061 0.000 1.305 404 C CA -0.123 58.882 59.018 -0.023 0.000 1.903 404 C CB -0.215 27.511 27.740 -0.023 0.000 2.704 404 C HN 0.758 nan 8.230 nan 0.000 0.629 405 D N 1.162 121.534 120.400 -0.046 0.000 2.346 405 D HA 0.245 4.886 4.640 0.001 0.000 0.206 405 D C 0.675 177.047 176.300 0.121 0.000 1.001 405 D CA 1.227 55.252 54.000 0.042 0.000 0.871 405 D CB 0.303 41.181 40.800 0.130 0.000 0.943 405 D HN 0.900 nan 8.370 nan 0.000 0.518 406 G N -0.331 108.496 108.800 0.046 0.000 2.402 406 G HA2 0.158 4.118 3.960 0.001 0.000 0.301 406 G HA3 0.158 4.118 3.960 0.001 0.000 0.301 406 G C -0.907 173.981 174.900 -0.021 0.000 1.615 406 G CA -0.764 44.363 45.100 0.046 0.000 0.889 406 G HN -0.104 nan 8.290 nan 0.000 0.647 407 T N -0.574 113.983 114.554 0.005 0.000 2.919 407 T HA 0.446 4.797 4.350 0.001 0.000 0.302 407 T C 1.709 176.466 174.700 0.095 0.000 1.031 407 T CA 0.815 62.917 62.100 0.004 0.000 1.127 407 T CB 0.698 69.585 68.868 0.033 0.000 0.952 407 T HN 1.615 nan 8.240 nan 0.000 0.540 408 S N 2.382 118.110 115.700 0.047 0.000 2.556 408 S HA 0.113 4.584 4.470 0.001 0.000 0.216 408 S C 0.417 175.051 174.600 0.056 0.000 0.970 408 S CA -0.425 57.854 58.200 0.131 0.000 0.912 408 S CB 0.034 63.245 63.200 0.018 0.000 0.790 408 S HN 0.750 nan 8.310 nan 0.000 0.504 409 D N 3.474 123.878 120.400 0.007 0.000 2.342 409 D HA 0.103 4.743 4.640 0.001 0.000 0.260 409 D C 1.499 177.631 176.300 -0.280 0.000 1.278 409 D CA 0.468 54.406 54.000 -0.104 0.000 0.910 409 D CB 1.252 42.021 40.800 -0.051 0.000 1.079 409 D HN 0.369 nan 8.370 nan 0.000 0.496 410 T N -0.325 113.889 114.554 -0.567 0.000 2.977 410 T HA -0.192 4.159 4.350 0.001 0.000 0.271 410 T C 1.611 176.091 174.700 -0.367 0.000 1.105 410 T CA 1.519 63.081 62.100 -0.896 0.000 1.116 410 T CB -0.405 68.035 68.868 -0.713 0.000 0.878 410 T HN 0.408 nan 8.240 nan 0.000 0.509 411 T N -0.830 113.606 114.554 -0.195 0.000 3.081 411 T HA 0.533 4.884 4.350 0.001 0.000 0.255 411 T C 0.920 175.604 174.700 -0.026 0.000 1.113 411 T CA 0.055 62.102 62.100 -0.088 0.000 1.082 411 T CB -0.356 68.471 68.868 -0.067 0.000 0.939 411 T HN 0.600 nan 8.240 nan 0.000 0.506 412 A N 0.832 123.650 122.820 -0.002 0.000 2.407 412 A HA 0.776 5.097 4.320 0.001 0.000 0.248 412 A C 1.913 179.549 177.584 0.087 0.000 1.082 412 A CA 0.009 52.075 52.037 0.047 0.000 0.785 412 A CB -0.033 19.008 19.000 0.068 0.000 1.020 412 A HN 0.517 nan 8.150 nan 0.000 0.489 413 A N 1.913 124.773 122.820 0.066 0.000 1.948 413 A HA -0.157 4.163 4.320 0.001 0.000 0.220 413 A C 1.869 179.510 177.584 0.096 0.000 1.177 413 A CA 1.623 53.703 52.037 0.072 0.000 0.636 413 A CB -0.304 18.726 19.000 0.050 0.000 0.815 413 A HN 0.790 nan 8.150 nan 0.000 0.449 414 R N -1.824 118.736 120.500 0.099 0.000 2.426 414 R HA 0.116 4.457 4.340 0.001 0.000 0.263 414 R C -0.460 175.916 176.300 0.127 0.000 0.961 414 R CA -0.414 55.745 56.100 0.099 0.000 1.086 414 R CB -0.189 30.155 30.300 0.073 0.000 1.186 414 R HN 0.579 nan 8.270 nan 0.000 0.537 415 Y N 2.202 122.527 120.300 0.043 0.000 2.620 415 Y HA -0.039 4.511 4.550 0.001 0.000 0.330 415 Y C -0.049 175.897 175.900 0.076 0.000 1.186 415 Y CA -0.116 58.008 58.100 0.040 0.000 1.467 415 Y CB 0.327 38.800 38.460 0.023 0.000 1.262 415 Y HN -0.020 nan 8.280 nan 0.000 0.550 416 D N 5.127 125.101 120.400 -0.709 0.000 2.375 416 D HA 0.021 4.662 4.640 0.001 0.000 0.247 416 D C 0.397 176.116 176.300 -0.967 0.000 1.061 416 D CA -0.539 53.151 54.000 -0.516 0.000 0.834 416 D CB 0.879 41.629 40.800 -0.083 0.000 1.247 416 D HN 0.708 nan 8.370 nan 0.000 0.489 417 Y N 2.996 122.905 120.300 -0.652 0.000 2.315 417 Y HA -0.185 4.366 4.550 0.001 0.000 0.288 417 Y C 1.505 177.107 175.900 -0.497 0.000 1.154 417 Y CA 1.477 59.274 58.100 -0.505 0.000 1.229 417 Y CB -0.831 37.459 38.460 -0.284 0.000 0.980 417 Y HN 0.491 nan 8.280 nan 0.000 0.540 418 H N -0.893 117.476 119.070 -1.168 0.000 2.457 418 H HA -0.113 4.443 4.556 0.001 0.000 0.297 418 H C 1.706 176.545 175.328 -0.815 0.000 1.092 418 H CA 1.856 57.212 56.048 -1.152 0.000 1.309 418 H CB -0.370 28.440 29.762 -1.586 0.000 1.382 418 H HN 0.504 nan 8.280 nan 0.000 0.535 419 c N -0.256 118.013 118.600 -0.552 0.000 2.576 419 c HA 0.192 4.762 4.570 0.001 0.000 0.267 419 c C 2.533 176.553 174.090 -0.117 0.000 1.364 419 c CA 0.676 56.811 56.329 -0.323 0.000 1.723 419 c CB -0.782 41.579 42.510 -0.248 0.000 1.778 419 c HN 0.726 nan 8.230 nan 0.000 0.572 420 G N -0.256 108.496 108.800 -0.081 0.000 3.126 420 G HA2 0.301 4.262 3.960 0.001 0.000 0.224 420 G HA3 0.301 4.262 3.960 0.001 0.000 0.224 420 G C 0.513 175.399 174.900 -0.023 0.000 1.142 420 G CA -0.076 45.072 45.100 0.080 0.000 0.759 420 G HN 0.403 nan 8.290 nan 0.000 0.550 421 L N 0.216 121.354 121.223 -0.142 0.000 2.472 421 L HA 0.215 4.556 4.340 0.001 0.000 0.260 421 L C 1.546 178.358 176.870 -0.098 0.000 1.209 421 L CA -0.629 54.111 54.840 -0.166 0.000 0.817 421 L CB 0.709 42.541 42.059 -0.377 0.000 1.106 421 L HN 0.041 nan 8.230 nan 0.000 0.479 422 E N 0.354 120.514 120.200 -0.066 0.000 2.204 422 E HA -0.185 4.166 4.350 0.001 0.000 0.194 422 E C 0.752 177.335 176.600 -0.029 0.000 0.989 422 E CA 1.064 57.446 56.400 -0.030 0.000 0.824 422 E CB -0.289 29.405 29.700 -0.010 0.000 0.756 422 E HN 0.678 nan 8.360 nan 0.000 0.477 423 D N -0.263 120.113 120.400 -0.040 0.000 2.358 423 D HA 0.202 4.843 4.640 0.001 0.000 0.224 423 D C -0.162 176.100 176.300 -0.064 0.000 1.123 423 D CA -0.236 53.740 54.000 -0.039 0.000 0.833 423 D CB -0.050 40.748 40.800 -0.004 0.000 0.946 423 D HN 0.092 nan 8.370 nan 0.000 0.505 424 A N 0.547 123.326 122.820 -0.068 0.000 2.292 424 A HA 0.542 4.862 4.320 0.001 0.000 0.319 424 A C -0.507 177.104 177.584 0.045 0.000 1.206 424 A CA -0.811 51.201 52.037 -0.042 0.000 0.835 424 A CB 0.684 19.618 19.000 -0.109 0.000 1.164 424 A HN 0.277 nan 8.150 nan 0.000 0.505 425 L N 2.329 123.637 121.223 0.142 0.000 2.416 425 L HA 0.416 4.756 4.340 0.001 0.000 0.272 425 L C 0.078 177.156 176.870 0.347 0.000 1.161 425 L CA 1.027 55.999 54.840 0.221 0.000 0.845 425 L CB 0.334 42.529 42.059 0.226 0.000 1.119 425 L HN 0.751 nan 8.230 nan 0.000 0.464 426 K N 4.562 125.114 120.400 0.254 0.000 2.512 426 K HA 0.567 4.887 4.320 0.001 0.000 0.263 426 K C -2.457 174.222 176.600 0.132 0.000 0.966 426 K CA -1.681 54.696 56.287 0.150 0.000 0.851 426 K CB 1.122 33.657 32.500 0.059 0.000 1.395 426 K HN 0.496 nan 8.250 nan 0.000 0.440 427 P HA 0.233 nan 4.420 nan 0.000 0.275 427 P C -1.404 175.707 177.300 -0.315 0.000 1.227 427 P CA -0.449 62.608 63.100 -0.072 0.000 0.781 427 P CB 1.087 32.748 31.700 -0.064 0.000 0.906 428 A N 4.531 127.088 122.820 -0.439 0.000 2.342 428 A HA 0.720 5.040 4.320 0.001 0.000 0.323 428 A C -2.371 174.911 177.584 -0.503 0.000 1.125 428 A CA -1.648 49.843 52.037 -0.909 0.000 0.785 428 A CB 1.161 19.796 19.000 -0.609 0.000 1.221 428 A HN 0.425 nan 8.150 nan 0.000 0.463 429 P HA 0.233 nan 4.420 nan 0.000 0.302 429 P C -0.510 176.710 177.300 -0.133 0.000 1.307 429 P CA -0.409 62.557 63.100 -0.223 0.000 0.754 429 P CB 0.476 32.079 31.700 -0.161 0.000 1.298 430 E N -0.719 119.447 120.200 -0.058 0.000 2.437 430 E HA 0.151 4.502 4.350 0.001 0.000 0.263 430 E C 0.196 176.787 176.600 -0.015 0.000 1.030 430 E CA 0.201 56.590 56.400 -0.019 0.000 0.934 430 E CB 0.045 29.746 29.700 0.003 0.000 0.943 430 E HN 0.463 nan 8.360 nan 0.000 0.444 431 A N 1.586 124.409 122.820 0.004 0.000 2.584 431 A HA 0.269 4.590 4.320 0.001 0.000 0.239 431 A C 1.396 178.978 177.584 -0.003 0.000 1.043 431 A CA 1.041 53.081 52.037 0.004 0.000 0.756 431 A CB -0.512 18.506 19.000 0.031 0.000 0.963 431 A HN 0.816 nan 8.150 nan 0.000 0.511 432 G N 1.015 109.800 108.800 -0.026 0.000 2.253 432 G HA2 -0.224 3.736 3.960 0.001 0.000 0.251 432 G HA3 -0.224 3.736 3.960 0.001 0.000 0.251 432 G C 0.333 175.269 174.900 0.061 0.000 0.998 432 G CA 0.486 45.577 45.100 -0.016 0.000 0.621 432 G HN 0.914 nan 8.290 nan 0.000 0.524 433 Q N -0.552 119.286 119.800 0.064 0.000 2.368 433 Q HA 0.218 4.559 4.340 0.001 0.000 0.237 433 Q C 0.281 176.396 176.000 0.191 0.000 0.987 433 Q CA -0.599 55.277 55.803 0.121 0.000 0.896 433 Q CB 0.671 29.453 28.738 0.075 0.000 1.241 433 Q HN 0.472 nan 8.270 nan 0.000 0.485 434 W N 2.915 124.244 121.300 0.048 0.000 2.253 434 W HA 0.075 4.736 4.660 0.001 0.000 0.322 434 W C -1.015 175.611 176.519 0.178 0.000 1.342 434 W CA -0.150 57.244 57.345 0.081 0.000 1.218 434 W CB 0.419 29.887 29.460 0.014 0.000 1.205 434 W HN 0.357 nan 8.180 nan 0.000 0.551 435 F N 7.499 127.102 119.950 -0.578 0.000 2.451 435 F HA 0.159 4.687 4.527 0.001 0.000 0.367 435 F C 0.716 176.278 175.800 -0.397 0.000 1.100 435 F CA -1.446 56.358 58.000 -0.328 0.000 1.171 435 F CB -0.270 38.599 39.000 -0.217 0.000 1.405 435 F HN 0.408 nan 8.300 nan 0.000 0.482 436 N N 2.117 120.855 118.700 0.065 0.000 2.166 436 N HA -0.156 4.585 4.740 0.001 0.000 0.186 436 N C 1.616 177.180 175.510 0.090 0.000 1.019 436 N CA 1.491 54.611 53.050 0.117 0.000 0.856 436 N CB 0.228 38.920 38.487 0.342 0.000 0.993 436 N HN 0.483 nan 8.380 nan 0.000 0.426 437 E N -0.715 119.524 120.200 0.064 0.000 2.153 437 E HA -0.205 4.145 4.350 0.001 0.000 0.194 437 E C 1.495 177.882 176.600 -0.354 0.000 0.988 437 E CA 0.732 57.083 56.400 -0.081 0.000 0.811 437 E CB -0.375 29.340 29.700 0.025 0.000 0.746 437 E HN 0.566 nan 8.360 nan 0.000 0.466 438 Y N 0.129 119.908 120.300 -0.868 0.000 2.242 438 Y HA -0.214 4.336 4.550 0.001 0.000 0.291 438 Y C 2.161 177.792 175.900 -0.448 0.000 1.137 438 Y CA 1.219 58.816 58.100 -0.839 0.000 1.181 438 Y CB -0.283 37.422 38.460 -1.258 0.000 0.989 438 Y HN -0.004 nan 8.280 nan 0.000 0.527 439 F N 0.280 120.010 119.950 -0.366 0.000 2.126 439 F HA -0.258 4.269 4.527 0.001 0.000 0.299 439 F C 1.950 177.665 175.800 -0.142 0.000 1.096 439 F CA 1.770 59.646 58.000 -0.207 0.000 1.255 439 F CB -0.614 38.333 39.000 -0.089 0.000 0.997 439 F HN 0.015 nan 8.300 nan 0.000 0.479 440 I N 0.083 120.580 120.570 -0.123 0.000 2.252 440 I HA -0.311 3.860 4.170 0.001 0.000 0.245 440 I C 2.596 178.540 176.117 -0.289 0.000 1.102 440 I CA 1.594 62.785 61.300 -0.181 0.000 1.385 440 I CB -0.727 37.252 38.000 -0.035 0.000 1.064 440 I HN 0.289 nan 8.210 nan 0.000 0.414 441 Q N 1.363 120.931 119.800 -0.386 0.000 2.077 441 Q HA -0.241 4.100 4.340 0.001 0.000 0.206 441 Q C 2.380 178.087 176.000 -0.488 0.000 0.989 441 Q CA 1.866 57.398 55.803 -0.452 0.000 0.853 441 Q CB -0.136 28.215 28.738 -0.645 0.000 0.907 441 Q HN 0.516 nan 8.270 nan 0.000 0.418 442 L N 0.334 121.151 121.223 -0.676 0.000 2.046 442 L HA -0.217 4.123 4.340 0.001 0.000 0.208 442 L C 2.530 179.120 176.870 -0.467 0.000 1.077 442 L CA 0.835 55.181 54.840 -0.823 0.000 0.747 442 L CB -0.372 40.774 42.059 -1.522 0.000 0.896 442 L HN 0.331 nan 8.230 nan 0.000 0.432 443 L N -0.664 120.386 121.223 -0.288 0.000 2.017 443 L HA -0.202 4.139 4.340 0.001 0.000 0.208 443 L C 2.864 179.754 176.870 0.033 0.000 1.073 443 L CA 1.302 56.160 54.840 0.029 0.000 0.745 443 L CB -0.385 41.575 42.059 -0.164 0.000 0.894 443 L HN 0.218 nan 8.230 nan 0.000 0.432 444 R N -0.202 120.253 120.500 -0.076 0.000 2.120 444 R HA -0.109 4.232 4.340 0.001 0.000 0.234 444 R C 1.222 177.503 176.300 -0.032 0.000 1.123 444 R CA 1.091 57.162 56.100 -0.048 0.000 0.975 444 R CB -0.218 30.030 30.300 -0.087 0.000 0.866 444 R HN 0.379 nan 8.270 nan 0.000 0.446 445 N N 0.236 118.896 118.700 -0.067 0.000 2.268 445 N HA 0.106 4.846 4.740 0.001 0.000 0.204 445 N C -0.537 174.983 175.510 0.016 0.000 1.124 445 N CA 0.037 53.055 53.050 -0.054 0.000 0.838 445 N CB 0.754 39.166 38.487 -0.125 0.000 0.994 445 N HN 0.117 nan 8.380 nan 0.000 0.489 446 A N 1.145 124.034 122.820 0.117 0.000 2.540 446 A HA 0.177 4.498 4.320 0.001 0.000 0.239 446 A C 0.297 177.958 177.584 0.127 0.000 1.061 446 A CA 0.252 52.437 52.037 0.247 0.000 0.758 446 A CB -0.040 19.257 19.000 0.495 0.000 0.991 446 A HN 0.203 nan 8.150 nan 0.000 0.502 447 N N 2.476 121.245 118.700 0.116 0.000 2.558 447 N HA 0.437 5.178 4.740 0.001 0.000 0.285 447 N C -3.155 172.385 175.510 0.049 0.000 1.112 447 N CA -1.574 51.506 53.050 0.050 0.000 0.857 447 N CB 2.247 40.759 38.487 0.042 0.000 1.376 447 N HN 0.336 nan 8.380 nan 0.000 0.526 448 P HA 0.344 nan 4.420 nan 0.000 0.274 448 P C -2.702 174.501 177.300 -0.162 0.000 1.231 448 P CA -1.007 62.046 63.100 -0.079 0.000 0.790 448 P CB 0.120 31.755 31.700 -0.110 0.000 0.951 449 P HA 0.179 nan 4.420 nan 0.000 0.274 449 P C -1.977 175.192 177.300 -0.217 0.000 1.246 449 P CA -0.466 62.589 63.100 -0.076 0.000 0.795 449 P CB 0.902 32.603 31.700 0.001 0.000 1.006 450 F N 0.000 119.984 119.950 0.057 0.000 2.286 450 F HA 0.000 4.527 4.527 0.001 0.000 0.279 450 F CA 0.000 58.024 58.000 0.039 0.000 1.383 450 F CB 0.000 39.023 39.000 0.039 0.000 1.145 450 F HN 0.000 nan 8.300 nan 0.000 0.574