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 2qd2_1_A DATA FIRST_RESID 65 DATA SEQUENCE RKPKTGILML NMGGPETLGD VHDFLLRLFL DRDLMTLPIQ NKLAPAIAKR DATA SEQUENCE RTPKIQEQYR RIGGGSPIKI WTSKQGEGMV KLLDELSPNT APHKYYIGFR DATA SEQUENCE YVHPLTEEAI EEMERDGLER AIAFTQYPQY SCSTTGSSLN AIYRYYNQVG DATA SEQUENCE RKPTMKWSTI DRWPTHHLLI QCFADHILKE LDHFPLEKRS EVVILFSAHS DATA SEQUENCE LPMSVVNRGD PYPQEVSATV QKVMERLEYC NPYRLVWQSK VGPMPWLGPQ DATA SEQUENCE TDESIKGLCE RGRKNILLVP IAFTSDHIET LYELDIEYSQ VLAKECGVEN DATA SEQUENCE IRRAESLNGN PLFSKALADL VHSHIQSNEL CSKQLTLSCP LCVNPVCRET DATA SEQUENCE KSFFTSQQL 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 65 R HA 0.000 nan 4.340 nan 0.000 0.208 65 R C 0.000 176.287 176.300 -0.022 0.000 0.893 65 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 65 R CB 0.000 30.289 30.300 -0.019 0.000 0.687 66 K N 1.491 121.879 120.400 -0.021 0.000 7.415 66 K HA -0.108 4.212 4.320 -0.000 0.000 0.652 66 K C -2.440 174.144 176.600 -0.027 0.000 2.588 66 K CA 0.642 56.917 56.287 -0.020 0.000 1.948 66 K CB 0.186 32.676 32.500 -0.017 0.000 2.086 66 K HN 0.407 nan 8.250 nan 0.000 0.274 67 P HA -0.025 nan 4.420 nan 0.000 0.267 67 P C -0.416 176.863 177.300 -0.035 0.000 1.205 67 P CA 0.226 63.314 63.100 -0.019 0.000 0.765 67 P CB 1.331 33.043 31.700 0.022 0.000 0.828 68 K N 2.073 122.427 120.400 -0.075 0.000 2.240 68 K HA 0.091 4.410 4.320 -0.000 0.000 0.202 68 K C 0.034 176.577 176.600 -0.095 0.000 1.053 68 K CA 0.758 56.990 56.287 -0.092 0.000 0.973 68 K CB 0.433 32.857 32.500 -0.126 0.000 0.924 68 K HN 0.369 nan 8.250 nan 0.000 0.477 69 T N 0.754 115.241 114.554 -0.112 0.000 2.786 69 T HA 0.450 4.799 4.350 -0.000 0.000 0.283 69 T C -0.466 174.259 174.700 0.041 0.000 0.992 69 T CA -0.760 61.306 62.100 -0.057 0.000 0.954 69 T CB 1.606 70.445 68.868 -0.049 0.000 0.934 69 T HN 0.287 nan 8.240 nan 0.000 0.440 70 G N 1.976 110.785 108.800 0.016 0.000 2.371 70 G HA2 0.634 4.594 3.960 -0.000 0.000 0.326 70 G HA3 0.634 4.594 3.960 -0.000 0.000 0.326 70 G C -0.854 174.115 174.900 0.115 0.000 1.127 70 G CA -0.566 44.602 45.100 0.113 0.000 0.885 70 G HN 0.609 nan 8.290 nan 0.000 0.477 71 I N 1.851 122.580 120.570 0.265 0.000 2.390 71 I HA 0.192 4.362 4.170 -0.000 0.000 0.283 71 I C -0.406 175.913 176.117 0.335 0.000 1.016 71 I CA -0.609 60.850 61.300 0.264 0.000 1.151 71 I CB 1.748 39.911 38.000 0.272 0.000 1.293 71 I HN 0.265 nan 8.210 nan 0.000 0.458 72 L N 7.644 129.043 121.223 0.293 0.000 2.295 72 L HA 0.451 4.790 4.340 -0.000 0.000 0.288 72 L C -0.195 176.848 176.870 0.287 0.000 1.079 72 L CA 0.114 55.137 54.840 0.305 0.000 0.830 72 L CB 0.160 42.422 42.059 0.339 0.000 1.200 72 L HN 0.492 nan 8.230 nan 0.000 0.438 73 M N 6.778 126.508 119.600 0.216 0.000 2.193 73 M HA 0.280 4.760 4.480 -0.000 0.000 0.342 73 M C -0.717 175.634 176.300 0.086 0.000 1.413 73 M CA 0.142 55.495 55.300 0.089 0.000 1.191 73 M CB 0.257 32.872 32.600 0.025 0.000 1.633 73 M HN 0.436 nan 8.290 nan 0.000 0.458 74 L N 4.043 125.331 121.223 0.107 0.000 2.292 74 L HA 0.551 4.891 4.340 -0.000 0.000 0.284 74 L C 0.219 177.172 176.870 0.138 0.000 1.065 74 L CA -0.385 54.549 54.840 0.157 0.000 0.806 74 L CB 0.732 42.912 42.059 0.202 0.000 1.175 74 L HN 0.702 nan 8.230 nan 0.000 0.431 75 N N 1.632 120.465 118.700 0.221 0.000 3.046 75 N HA 0.254 4.993 4.740 -0.000 0.000 0.243 75 N C 0.208 175.849 175.510 0.218 0.000 1.452 75 N CA -0.569 52.554 53.050 0.121 0.000 0.882 75 N CB 1.665 40.178 38.487 0.043 0.000 1.425 75 N HN 0.667 nan 8.380 nan 0.000 0.517 76 M N 0.005 119.719 119.600 0.190 0.000 2.394 76 M HA 0.254 4.734 4.480 -0.000 0.000 0.264 76 M C 1.021 177.322 176.300 0.001 0.000 1.073 76 M CA 1.476 56.811 55.300 0.057 0.000 1.111 76 M CB -0.521 32.243 32.600 0.274 0.000 1.401 76 M HN 0.605 nan 8.290 nan 0.000 0.448 77 G N 0.172 108.807 108.800 -0.273 0.000 2.681 77 G HA2 0.201 4.161 3.960 -0.000 0.000 0.220 77 G HA3 0.201 4.161 3.960 -0.000 0.000 0.220 77 G C -0.295 174.391 174.900 -0.357 0.000 1.353 77 G CA -0.537 43.978 45.100 -0.975 0.000 0.872 77 G HN 1.240 nan 8.290 nan 0.000 0.557 78 G N -1.128 107.403 108.800 -0.447 0.000 2.556 78 G HA2 0.786 4.746 3.960 -0.000 0.000 0.294 78 G HA3 0.786 4.746 3.960 -0.000 0.000 0.294 78 G C -3.235 171.287 174.900 -0.631 0.000 1.516 78 G CA 0.239 44.971 45.100 -0.614 0.000 0.824 78 G HN 0.923 nan 8.290 nan 0.000 0.535 79 P HA 0.102 nan 4.420 nan 0.000 0.266 79 P C 0.509 177.550 177.300 -0.430 0.000 1.215 79 P CA 0.295 63.022 63.100 -0.622 0.000 0.763 79 P CB 1.951 33.176 31.700 -0.792 0.000 0.806 80 E N 2.408 122.484 120.200 -0.207 0.000 2.077 80 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 80 E C 0.594 177.128 176.600 -0.111 0.000 0.989 80 E CA 1.187 57.520 56.400 -0.112 0.000 0.800 80 E CB 0.302 29.987 29.700 -0.025 0.000 0.746 80 E HN 0.647 nan 8.360 nan 0.000 0.452 81 T N -4.092 110.394 114.554 -0.113 0.000 2.865 81 T HA 0.297 4.647 4.350 -0.000 0.000 0.294 81 T C 0.961 175.604 174.700 -0.096 0.000 1.119 81 T CA -0.792 61.261 62.100 -0.077 0.000 1.007 81 T CB 0.845 69.695 68.868 -0.029 0.000 1.225 81 T HN 0.000 nan 8.240 nan 0.000 0.515 82 L N 0.698 121.893 121.223 -0.046 0.000 2.261 82 L HA 0.091 4.431 4.340 -0.000 0.000 0.216 82 L C 2.761 179.634 176.870 0.004 0.000 1.114 82 L CA 1.544 56.374 54.840 -0.017 0.000 0.777 82 L CB -0.774 41.301 42.059 0.028 0.000 0.910 82 L HN 1.013 nan 8.230 nan 0.000 0.440 83 G N -0.986 107.818 108.800 0.006 0.000 2.559 83 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.216 83 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.216 83 G C 1.042 175.971 174.900 0.048 0.000 1.126 83 G CA 0.416 45.533 45.100 0.029 0.000 0.778 83 G HN 0.356 nan 8.290 nan 0.000 0.543 84 D N -0.101 120.310 120.400 0.019 0.000 2.360 84 D HA 0.057 4.697 4.640 -0.000 0.000 0.210 84 D C 2.467 178.810 176.300 0.071 0.000 1.047 84 D CA -0.078 53.950 54.000 0.046 0.000 0.854 84 D CB 0.666 41.466 40.800 -0.000 0.000 0.936 84 D HN 0.140 nan 8.370 nan 0.000 0.514 85 V N 1.568 121.507 119.914 0.041 0.000 2.278 85 V HA -0.304 3.816 4.120 -0.000 0.000 0.251 85 V C 2.472 178.700 176.094 0.223 0.000 1.062 85 V CA 1.775 64.142 62.300 0.111 0.000 1.038 85 V CB -0.672 31.221 31.823 0.116 0.000 0.646 85 V HN 0.423 nan 8.190 nan 0.000 0.447 86 H N 0.347 119.493 119.070 0.127 0.000 2.265 86 H HA -0.199 4.357 4.556 -0.000 0.000 0.295 86 H C 2.107 177.509 175.328 0.124 0.000 1.084 86 H CA 2.273 58.394 56.048 0.121 0.000 1.261 86 H CB -0.179 29.634 29.762 0.085 0.000 1.360 86 H HN 0.419 nan 8.280 nan 0.000 0.487 87 D N -0.083 120.429 120.400 0.186 0.000 2.264 87 D HA -0.119 4.521 4.640 -0.000 0.000 0.208 87 D C 2.048 178.391 176.300 0.073 0.000 0.966 87 D CA 0.418 54.490 54.000 0.119 0.000 0.864 87 D CB -0.592 40.321 40.800 0.187 0.000 0.933 87 D HN 0.344 nan 8.370 nan 0.000 0.499 88 F N 1.422 121.351 119.950 -0.034 0.000 2.084 88 F HA -0.091 4.436 4.527 -0.000 0.000 0.296 88 F C 2.032 177.746 175.800 -0.142 0.000 1.111 88 F CA 1.120 59.092 58.000 -0.046 0.000 1.224 88 F CB -0.448 38.523 39.000 -0.048 0.000 0.991 88 F HN -0.151 nan 8.300 nan 0.000 0.471 89 L N -0.280 120.811 121.223 -0.220 0.000 2.083 89 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 89 L C 2.463 179.182 176.870 -0.251 0.000 1.083 89 L CA 0.948 55.587 54.840 -0.334 0.000 0.752 89 L CB -0.877 41.221 42.059 0.065 0.000 0.899 89 L HN 0.311 nan 8.230 nan 0.000 0.433 90 L N 0.250 121.343 121.223 -0.216 0.000 1.971 90 L HA -0.253 4.087 4.340 -0.000 0.000 0.215 90 L C 2.743 179.530 176.870 -0.138 0.000 1.072 90 L CA 1.888 56.639 54.840 -0.148 0.000 0.758 90 L CB -0.494 41.468 42.059 -0.162 0.000 0.889 90 L HN 0.089 nan 8.230 nan 0.000 0.433 91 R N -0.833 119.563 120.500 -0.175 0.000 2.096 91 R HA -0.153 4.186 4.340 -0.000 0.000 0.235 91 R C 2.358 178.423 176.300 -0.391 0.000 1.127 91 R CA 1.672 57.692 56.100 -0.133 0.000 0.968 91 R CB -0.634 29.691 30.300 0.042 0.000 0.861 91 R HN 0.451 nan 8.270 nan 0.000 0.440 92 L N 0.063 120.730 121.223 -0.928 0.000 1.989 92 L HA -0.177 4.162 4.340 -0.000 0.000 0.211 92 L C 1.750 178.117 176.870 -0.838 0.000 1.071 92 L CA 1.625 55.575 54.840 -1.484 0.000 0.749 92 L CB -0.192 40.810 42.059 -1.762 0.000 0.890 92 L HN 0.095 nan 8.230 nan 0.000 0.431 93 F N -0.733 118.980 119.950 -0.395 0.000 2.546 93 F HA -0.128 4.398 4.527 -0.001 0.000 0.298 93 F C 2.018 177.724 175.800 -0.156 0.000 1.120 93 F CA 0.506 58.368 58.000 -0.229 0.000 1.456 93 F CB -0.089 38.802 39.000 -0.182 0.000 1.088 93 F HN 0.077 nan 8.300 nan 0.000 0.572 94 L N -0.831 120.372 121.223 -0.034 0.000 2.446 94 L HA -0.006 4.334 4.340 -0.000 0.000 0.219 94 L C 0.495 177.362 176.870 -0.004 0.000 1.116 94 L CA 0.078 54.916 54.840 -0.003 0.000 0.844 94 L CB -0.199 41.860 42.059 -0.000 0.000 0.970 94 L HN -0.109 nan 8.230 nan 0.000 0.457 95 D N 0.869 121.249 120.400 -0.034 0.000 2.342 95 D HA -0.014 4.626 4.640 -0.000 0.000 0.260 95 D C 1.108 177.415 176.300 0.011 0.000 1.278 95 D CA 0.274 54.290 54.000 0.027 0.000 0.910 95 D CB 0.750 41.611 40.800 0.102 0.000 1.079 95 D HN 0.061 nan 8.370 nan 0.000 0.496 96 R N 2.444 122.957 120.500 0.022 0.000 2.276 96 R HA -0.015 4.324 4.340 -0.000 0.000 0.203 96 R C 0.598 176.904 176.300 0.009 0.000 1.017 96 R CA 0.403 56.511 56.100 0.014 0.000 1.010 96 R CB 0.433 30.744 30.300 0.018 0.000 0.900 96 R HN 0.416 nan 8.270 nan 0.000 0.469 97 D N 0.371 120.782 120.400 0.017 0.000 2.323 97 D HA -0.072 4.568 4.640 -0.000 0.000 0.209 97 D C 1.585 177.874 176.300 -0.018 0.000 0.973 97 D CA 0.629 54.633 54.000 0.007 0.000 0.874 97 D CB 0.363 41.175 40.800 0.019 0.000 0.930 97 D HN 0.128 nan 8.370 nan 0.000 0.521 98 L N -0.106 121.107 121.223 -0.015 0.000 2.286 98 L HA 0.243 4.583 4.340 -0.000 0.000 0.203 98 L C 0.376 177.211 176.870 -0.057 0.000 1.068 98 L CA 0.842 55.656 54.840 -0.045 0.000 0.811 98 L CB 0.124 42.160 42.059 -0.038 0.000 0.989 98 L HN -0.086 nan 8.230 nan 0.000 0.467 99 M N -1.418 118.160 119.600 -0.037 0.000 2.562 99 M HA 0.524 5.004 4.480 -0.000 0.000 0.281 99 M C -1.242 175.054 176.300 -0.007 0.000 1.195 99 M CA -0.477 54.808 55.300 -0.026 0.000 0.888 99 M CB 1.625 34.222 32.600 -0.005 0.000 1.731 99 M HN -0.079 nan 8.290 nan 0.000 0.493 100 T N 1.133 115.682 114.554 -0.007 0.000 2.792 100 T HA 0.820 5.170 4.350 -0.000 0.000 0.280 100 T C -0.772 173.931 174.700 0.004 0.000 0.990 100 T CA -0.661 61.438 62.100 -0.001 0.000 0.960 100 T CB 1.402 70.266 68.868 -0.007 0.000 0.939 100 T HN 0.712 nan 8.240 nan 0.000 0.439 101 L N 3.432 124.660 121.223 0.009 0.000 2.354 101 L HA 0.650 4.990 4.340 -0.000 0.000 0.264 101 L C -2.211 174.660 176.870 0.002 0.000 1.008 101 L CA -2.695 52.150 54.840 0.007 0.000 0.819 101 L CB 2.614 44.680 42.059 0.012 0.000 1.339 101 L HN 0.495 nan 8.230 nan 0.000 0.420 102 P HA 0.188 nan 4.420 nan 0.000 0.275 102 P C 0.236 177.533 177.300 -0.005 0.000 1.227 102 P CA -0.163 62.935 63.100 -0.004 0.000 0.781 102 P CB 0.793 32.490 31.700 -0.006 0.000 0.906 103 I N -1.655 118.913 120.570 -0.002 0.000 6.313 103 I HA -0.330 3.840 4.170 -0.000 0.000 0.126 103 I C 1.037 177.153 176.117 -0.003 0.000 1.598 103 I CA 0.684 61.983 61.300 -0.002 0.000 2.457 103 I CB -1.886 36.111 38.000 -0.005 0.000 3.027 103 I HN 0.436 nan 8.210 nan 0.000 0.280 104 Q N 2.230 122.031 119.800 0.002 0.000 2.096 104 Q HA -0.198 4.141 4.340 -0.000 0.000 0.204 104 Q C 1.771 177.776 176.000 0.008 0.000 0.982 104 Q CA 2.298 58.105 55.803 0.006 0.000 0.850 104 Q CB 0.031 28.777 28.738 0.014 0.000 0.901 104 Q HN 0.843 nan 8.270 nan 0.000 0.422 105 N N -0.002 118.704 118.700 0.010 0.000 2.364 105 N HA -0.113 4.627 4.740 -0.000 0.000 0.183 105 N C 1.195 176.711 175.510 0.010 0.000 1.022 105 N CA 0.851 53.909 53.050 0.013 0.000 0.883 105 N CB 0.107 38.602 38.487 0.013 0.000 0.965 105 N HN 0.174 nan 8.380 nan 0.000 0.438 106 K N 0.083 120.485 120.400 0.003 0.000 2.276 106 K HA 0.161 4.481 4.320 -0.000 0.000 0.198 106 K C 1.754 178.347 176.600 -0.012 0.000 1.052 106 K CA 0.030 56.316 56.287 -0.001 0.000 0.984 106 K CB -0.018 32.481 32.500 -0.002 0.000 0.836 106 K HN 0.041 nan 8.250 nan 0.000 0.490 107 L N 1.071 122.281 121.223 -0.021 0.000 2.162 107 L HA 0.074 4.414 4.340 -0.000 0.000 0.205 107 L C 2.224 179.049 176.870 -0.075 0.000 1.086 107 L CA 1.208 56.020 54.840 -0.048 0.000 0.778 107 L CB -0.750 41.280 42.059 -0.049 0.000 0.928 107 L HN 0.043 nan 8.230 nan 0.000 0.446 108 A N 0.388 123.186 122.820 -0.037 0.000 1.865 108 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 108 A C -0.013 177.547 177.584 -0.041 0.000 1.191 108 A CA 1.975 54.001 52.037 -0.018 0.000 0.623 108 A CB -1.953 17.075 19.000 0.045 0.000 0.826 108 A HN 0.314 nan 8.150 nan 0.000 0.444 109 P HA -0.129 nan 4.420 nan 0.000 0.216 109 P C 1.731 179.035 177.300 0.007 0.000 1.150 109 P CA 1.946 65.058 63.100 0.020 0.000 0.837 109 P CB -0.104 31.622 31.700 0.044 0.000 0.786 110 A N -0.467 122.333 122.820 -0.034 0.000 1.855 110 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 110 A C 2.187 179.704 177.584 -0.112 0.000 1.191 110 A CA 1.519 53.525 52.037 -0.051 0.000 0.613 110 A CB -1.648 17.316 19.000 -0.059 0.000 0.829 110 A HN 0.095 nan 8.150 nan 0.000 0.442 111 I N -0.087 120.343 120.570 -0.233 0.000 2.335 111 I HA -0.294 3.876 4.170 -0.000 0.000 0.251 111 I C 2.893 178.788 176.117 -0.371 0.000 1.129 111 I CA 0.916 61.959 61.300 -0.428 0.000 1.402 111 I CB -0.404 37.079 38.000 -0.862 0.000 1.069 111 I HN 0.386 nan 8.210 nan 0.000 0.424 112 A N 0.951 123.636 122.820 -0.225 0.000 1.835 112 A HA -0.184 4.136 4.320 -0.000 0.000 0.215 112 A C 2.305 179.898 177.584 0.015 0.000 1.199 112 A CA 1.393 53.379 52.037 -0.084 0.000 0.615 112 A CB -0.454 18.423 19.000 -0.204 0.000 0.838 112 A HN 0.153 nan 8.150 nan 0.000 0.444 113 K N -0.335 120.136 120.400 0.118 0.000 2.218 113 K HA -0.179 4.141 4.320 -0.000 0.000 0.205 113 K C 2.127 178.786 176.600 0.098 0.000 1.046 113 K CA 1.553 57.969 56.287 0.215 0.000 0.933 113 K CB -0.349 32.252 32.500 0.169 0.000 0.728 113 K HN 0.617 nan 8.250 nan 0.000 0.454 114 R N 0.932 121.446 120.500 0.025 0.000 2.055 114 R HA -0.031 4.308 4.340 -0.000 0.000 0.228 114 R C 1.955 178.263 176.300 0.014 0.000 1.143 114 R CA 1.182 57.280 56.100 -0.002 0.000 0.945 114 R CB 0.029 30.295 30.300 -0.057 0.000 0.841 114 R HN 0.025 nan 8.270 nan 0.000 0.429 115 R N -0.155 120.351 120.500 0.010 0.000 2.299 115 R HA 0.060 4.400 4.340 -0.000 0.000 0.197 115 R C 1.915 178.278 176.300 0.106 0.000 0.971 115 R CA 0.837 56.969 56.100 0.054 0.000 1.030 115 R CB 0.069 30.412 30.300 0.072 0.000 0.932 115 R HN 0.278 nan 8.270 nan 0.000 0.477 116 T N 1.796 116.423 114.554 0.122 0.000 2.624 116 T HA -0.149 4.200 4.350 -0.000 0.000 0.268 116 T C -1.004 173.776 174.700 0.133 0.000 1.041 116 T CA 1.647 63.840 62.100 0.156 0.000 1.159 116 T CB -0.869 68.114 68.868 0.191 0.000 0.863 116 T HN 0.194 nan 8.240 nan 0.000 0.434 117 P HA -0.083 nan 4.420 nan 0.000 0.214 117 P C 1.476 178.823 177.300 0.079 0.000 1.163 117 P CA 1.213 64.361 63.100 0.079 0.000 0.883 117 P CB -0.045 31.689 31.700 0.057 0.000 0.788 118 K N -0.368 120.075 120.400 0.071 0.000 2.103 118 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 118 K C 1.731 178.379 176.600 0.079 0.000 1.048 118 K CA 1.403 57.726 56.287 0.060 0.000 0.930 118 K CB -0.344 32.184 32.500 0.047 0.000 0.716 118 K HN -0.025 nan 8.250 nan 0.000 0.444 119 I N 1.274 121.919 120.570 0.126 0.000 2.716 119 I HA -0.124 4.046 4.170 -0.000 0.000 0.259 119 I C 2.115 178.385 176.117 0.253 0.000 1.172 119 I CA 1.103 62.513 61.300 0.184 0.000 1.478 119 I CB -1.002 37.158 38.000 0.267 0.000 1.104 119 I HN 0.295 nan 8.210 nan 0.000 0.439 120 Q N 0.459 120.380 119.800 0.201 0.000 2.079 120 Q HA -0.240 4.100 4.340 -0.000 0.000 0.200 120 Q C 2.070 178.162 176.000 0.153 0.000 0.974 120 Q CA 1.469 57.386 55.803 0.189 0.000 0.840 120 Q CB -0.049 28.762 28.738 0.122 0.000 0.898 120 Q HN 0.335 nan 8.270 nan 0.000 0.430 121 E N 0.962 121.222 120.200 0.100 0.000 2.085 121 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 121 E C 1.961 178.585 176.600 0.040 0.000 0.994 121 E CA 1.408 57.845 56.400 0.061 0.000 0.801 121 E CB 0.013 29.737 29.700 0.041 0.000 0.743 121 E HN 0.220 nan 8.360 nan 0.000 0.453 122 Q N -0.792 119.020 119.800 0.020 0.000 2.084 122 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 122 Q C 2.167 178.093 176.000 -0.124 0.000 0.978 122 Q CA 1.580 57.336 55.803 -0.078 0.000 0.844 122 Q CB -0.443 28.205 28.738 -0.150 0.000 0.898 122 Q HN 0.515 nan 8.270 nan 0.000 0.426 123 Y N 0.370 120.676 120.300 0.009 0.000 2.314 123 Y HA -0.111 4.439 4.550 -0.000 0.000 0.293 123 Y C 2.638 178.540 175.900 0.002 0.000 1.129 123 Y CA 1.006 59.106 58.100 -0.000 0.000 1.201 123 Y CB -0.022 38.428 38.460 -0.016 0.000 0.999 123 Y HN 0.053 nan 8.280 nan 0.000 0.541 124 R N 0.387 120.970 120.500 0.138 0.000 2.081 124 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 124 R C 2.022 178.350 176.300 0.047 0.000 1.131 124 R CA 0.997 57.146 56.100 0.082 0.000 0.960 124 R CB 0.037 30.373 30.300 0.061 0.000 0.856 124 R HN 0.084 nan 8.270 nan 0.000 0.436 125 R N 0.888 121.401 120.500 0.022 0.000 2.249 125 R HA -0.116 4.223 4.340 -0.000 0.000 0.230 125 R C 1.765 178.062 176.300 -0.005 0.000 1.121 125 R CA 1.149 57.248 56.100 -0.002 0.000 0.997 125 R CB -0.437 29.848 30.300 -0.026 0.000 0.867 125 R HN 0.537 nan 8.270 nan 0.000 0.465 126 I N -4.658 115.917 120.570 0.009 0.000 3.877 126 I HA 0.456 4.625 4.170 -0.000 0.000 0.332 126 I C 0.664 176.814 176.117 0.056 0.000 1.525 126 I CA 0.294 61.605 61.300 0.018 0.000 1.146 126 I CB 0.792 38.791 38.000 -0.001 0.000 1.137 126 I HN 0.078 nan 8.210 nan 0.000 0.424 127 G N 0.969 109.802 108.800 0.055 0.000 2.229 127 G HA2 -0.054 3.905 3.960 -0.000 0.000 0.189 127 G HA3 -0.054 3.905 3.960 -0.000 0.000 0.189 127 G C 0.948 175.883 174.900 0.058 0.000 1.000 127 G CA -0.399 44.733 45.100 0.053 0.000 0.663 127 G HN 1.307 nan 8.290 nan 0.000 0.493 128 G N -1.284 107.567 108.800 0.086 0.000 2.159 128 G HA2 0.497 4.457 3.960 -0.000 0.000 0.227 128 G HA3 0.497 4.457 3.960 -0.000 0.000 0.227 128 G C 1.398 176.336 174.900 0.063 0.000 0.986 128 G CA 0.808 45.952 45.100 0.073 0.000 0.651 128 G HN 2.668 nan 8.290 nan 0.000 0.523 129 G N -1.550 107.319 108.800 0.114 0.000 2.315 129 G HA2 0.601 4.561 3.960 -0.000 0.000 0.294 129 G HA3 0.601 4.561 3.960 -0.000 0.000 0.294 129 G C -0.722 174.244 174.900 0.111 0.000 1.300 129 G CA 0.530 45.630 45.100 -0.000 0.000 0.843 129 G HN 1.585 nan 8.290 nan 0.000 0.527 130 S N 0.351 116.022 115.700 -0.048 0.000 2.489 130 S HA 0.728 5.198 4.470 -0.000 0.000 0.291 130 S C -1.572 173.059 174.600 0.050 0.000 1.151 130 S CA -1.139 57.108 58.200 0.077 0.000 1.082 130 S CB 1.814 65.003 63.200 -0.019 0.000 1.019 130 S HN 0.508 nan 8.310 nan 0.000 0.492 131 P HA 0.208 nan 4.420 nan 0.000 0.266 131 P C 1.367 178.769 177.300 0.171 0.000 1.381 131 P CA -0.157 62.987 63.100 0.075 0.000 0.940 131 P CB -0.004 31.743 31.700 0.079 0.000 1.435 132 I N 0.737 121.424 120.570 0.195 0.000 2.151 132 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 132 I C 2.391 178.691 176.117 0.304 0.000 1.080 132 I CA 1.704 63.131 61.300 0.212 0.000 1.339 132 I CB -0.009 37.996 38.000 0.007 0.000 1.039 132 I HN -0.121 nan 8.210 nan 0.000 0.409 133 K N 0.977 121.554 120.400 0.294 0.000 1.991 133 K HA -0.226 4.094 4.320 -0.000 0.000 0.212 133 K C 2.049 178.784 176.600 0.225 0.000 1.049 133 K CA 2.455 59.009 56.287 0.445 0.000 0.932 133 K CB -0.263 32.459 32.500 0.370 0.000 0.717 133 K HN 0.415 nan 8.250 nan 0.000 0.441 134 I N -0.660 119.956 120.570 0.077 0.000 2.127 134 I HA -0.300 3.870 4.170 -0.000 0.000 0.241 134 I C 2.235 178.350 176.117 -0.004 0.000 1.075 134 I CA 1.664 62.934 61.300 -0.052 0.000 1.334 134 I CB -0.527 37.323 38.000 -0.249 0.000 1.040 134 I HN 0.396 nan 8.210 nan 0.000 0.405 135 W N 1.176 122.514 121.300 0.063 0.000 2.335 135 W HA -0.225 4.435 4.660 -0.000 0.000 0.311 135 W C 2.875 179.410 176.519 0.026 0.000 1.213 135 W CA 1.307 58.678 57.345 0.044 0.000 1.274 135 W CB -0.673 28.814 29.460 0.045 0.000 1.148 135 W HN 0.027 nan 8.180 nan 0.000 0.498 136 T N -0.445 114.293 114.554 0.306 0.000 2.759 136 T HA -0.214 4.136 4.350 -0.000 0.000 0.269 136 T C 1.731 176.409 174.700 -0.037 0.000 1.042 136 T CA 1.761 63.949 62.100 0.145 0.000 1.140 136 T CB -0.564 68.431 68.868 0.212 0.000 0.864 136 T HN 0.034 nan 8.240 nan 0.000 0.455 137 S N 0.942 116.643 115.700 0.001 0.000 2.368 137 S HA -0.076 4.394 4.470 -0.000 0.000 0.224 137 S C 2.177 176.668 174.600 -0.182 0.000 1.029 137 S CA 0.811 58.949 58.200 -0.103 0.000 0.988 137 S CB -0.125 63.125 63.200 0.083 0.000 0.838 137 S HN 0.367 nan 8.310 nan 0.000 0.462 138 K N 1.446 121.836 120.400 -0.017 0.000 2.026 138 K HA -0.008 4.312 4.320 -0.000 0.000 0.208 138 K C 2.207 178.791 176.600 -0.028 0.000 1.048 138 K CA 1.097 57.399 56.287 0.025 0.000 0.929 138 K CB -0.678 31.918 32.500 0.160 0.000 0.713 138 K HN 0.348 nan 8.250 nan 0.000 0.439 139 Q N -0.164 119.631 119.800 -0.008 0.000 2.124 139 Q HA -0.061 4.278 4.340 -0.000 0.000 0.202 139 Q C 2.226 178.081 176.000 -0.241 0.000 0.977 139 Q CA 1.583 57.344 55.803 -0.069 0.000 0.850 139 Q CB -0.586 28.145 28.738 -0.010 0.000 0.901 139 Q HN 0.489 nan 8.270 nan 0.000 0.429 140 G N 1.240 109.758 108.800 -0.471 0.000 2.418 140 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 140 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 140 G C 1.292 175.833 174.900 -0.598 0.000 1.158 140 G CA 0.806 45.394 45.100 -0.853 0.000 0.771 140 G HN 0.404 nan 8.290 nan 0.000 0.545 141 E N 0.142 120.081 120.200 -0.434 0.000 2.051 141 E HA -0.040 4.310 4.350 -0.000 0.000 0.192 141 E C 2.786 179.364 176.600 -0.036 0.000 0.991 141 E CA 0.657 57.031 56.400 -0.044 0.000 0.799 141 E CB -0.373 29.342 29.700 0.026 0.000 0.748 141 E HN 0.386 nan 8.360 nan 0.000 0.449 142 G N 1.491 110.249 108.800 -0.070 0.000 2.422 142 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.218 142 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.218 142 G C 1.548 176.404 174.900 -0.073 0.000 1.146 142 G CA 0.787 45.856 45.100 -0.050 0.000 0.769 142 G HN 0.138 nan 8.290 nan 0.000 0.547 143 M N 0.381 119.917 119.600 -0.107 0.000 2.086 143 M HA -0.059 4.421 4.480 -0.000 0.000 0.261 143 M C 2.499 178.743 176.300 -0.093 0.000 1.067 143 M CA 1.393 56.624 55.300 -0.115 0.000 1.116 143 M CB -0.167 32.360 32.600 -0.121 0.000 1.348 143 M HN 0.082 nan 8.290 nan 0.000 0.407 144 V N 1.265 121.160 119.914 -0.032 0.000 2.287 144 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 144 V C 2.351 178.431 176.094 -0.024 0.000 1.053 144 V CA 2.046 64.350 62.300 0.007 0.000 1.027 144 V CB -0.871 31.025 31.823 0.121 0.000 0.646 144 V HN 0.503 nan 8.190 nan 0.000 0.447 145 K N -0.419 119.972 120.400 -0.014 0.000 2.103 145 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 145 K C 2.077 178.646 176.600 -0.051 0.000 1.048 145 K CA 1.459 57.736 56.287 -0.017 0.000 0.930 145 K CB -0.312 32.182 32.500 -0.010 0.000 0.716 145 K HN 0.402 nan 8.250 nan 0.000 0.444 146 L N 0.624 121.797 121.223 -0.084 0.000 2.072 146 L HA -0.142 4.198 4.340 -0.000 0.000 0.205 146 L C 2.358 179.117 176.870 -0.185 0.000 1.079 146 L CA 0.778 55.549 54.840 -0.114 0.000 0.752 146 L CB -0.370 41.621 42.059 -0.113 0.000 0.906 146 L HN 0.159 nan 8.230 nan 0.000 0.436 147 L N -0.350 120.716 121.223 -0.263 0.000 2.046 147 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 147 L C 2.139 178.782 176.870 -0.379 0.000 1.077 147 L CA 1.066 55.611 54.840 -0.492 0.000 0.747 147 L CB -0.598 40.964 42.059 -0.829 0.000 0.896 147 L HN 0.272 nan 8.230 nan 0.000 0.432 148 D N -0.044 120.286 120.400 -0.116 0.000 2.265 148 D HA -0.171 4.469 4.640 -0.000 0.000 0.208 148 D C 1.947 178.271 176.300 0.041 0.000 0.977 148 D CA 1.099 55.178 54.000 0.131 0.000 0.871 148 D CB 0.080 40.955 40.800 0.125 0.000 0.925 148 D HN 0.509 nan 8.370 nan 0.000 0.485 149 E N -0.591 119.585 120.200 -0.041 0.000 2.340 149 E HA 0.108 4.458 4.350 -0.000 0.000 0.198 149 E C 2.193 178.737 176.600 -0.093 0.000 0.961 149 E CA -0.092 56.280 56.400 -0.047 0.000 0.905 149 E CB 0.370 30.041 29.700 -0.048 0.000 0.884 149 E HN 0.223 nan 8.360 nan 0.000 0.491 150 L N 0.361 121.469 121.223 -0.192 0.000 2.095 150 L HA 0.031 4.370 4.340 -0.000 0.000 0.204 150 L C 1.537 178.203 176.870 -0.339 0.000 1.080 150 L CA 0.656 55.277 54.840 -0.366 0.000 0.759 150 L CB 0.296 41.963 42.059 -0.653 0.000 0.914 150 L HN -0.080 nan 8.230 nan 0.000 0.439 151 S N -0.878 114.713 115.700 -0.181 0.000 2.130 151 S HA 0.310 4.780 4.470 -0.000 0.000 0.165 151 S C -1.894 172.793 174.600 0.144 0.000 1.677 151 S CA -1.417 56.809 58.200 0.043 0.000 1.227 151 S CB 0.571 63.864 63.200 0.156 0.000 1.115 151 S HN -0.133 nan 8.310 nan 0.000 0.452 152 P HA -0.069 nan 4.420 nan 0.000 0.216 152 P C 0.947 178.263 177.300 0.027 0.000 1.150 152 P CA 0.965 64.097 63.100 0.054 0.000 0.837 152 P CB 0.092 31.808 31.700 0.027 0.000 0.786 153 N N -1.483 117.236 118.700 0.031 0.000 2.550 153 N HA -0.049 4.691 4.740 -0.000 0.000 0.186 153 N C 1.172 176.667 175.510 -0.024 0.000 1.110 153 N CA 1.467 54.520 53.050 0.005 0.000 0.912 153 N CB -0.637 37.859 38.487 0.016 0.000 0.968 153 N HN 0.333 nan 8.380 nan 0.000 0.448 154 T N -3.823 110.708 114.554 -0.037 0.000 3.040 154 T HA 0.495 4.845 4.350 -0.000 0.000 0.266 154 T C 0.656 175.058 174.700 -0.498 0.000 1.005 154 T CA -0.465 61.552 62.100 -0.138 0.000 0.906 154 T CB 0.385 69.271 68.868 0.029 0.000 1.082 154 T HN 0.093 nan 8.240 nan 0.000 0.531 155 A N 3.198 125.748 122.820 -0.451 0.000 2.304 155 A HA 0.681 5.001 4.320 -0.000 0.000 0.271 155 A C -2.399 175.040 177.584 -0.241 0.000 1.091 155 A CA -1.774 49.958 52.037 -0.507 0.000 0.812 155 A CB 0.118 19.059 19.000 -0.099 0.000 1.056 155 A HN 0.302 nan 8.150 nan 0.000 0.489 156 P HA 0.261 nan 4.420 nan 0.000 0.275 156 P C -1.091 176.093 177.300 -0.195 0.000 1.227 156 P CA 0.195 63.219 63.100 -0.127 0.000 0.781 156 P CB 0.496 32.171 31.700 -0.041 0.000 0.906 157 H N 0.568 119.645 119.070 0.012 0.000 2.467 157 H HA 0.549 5.104 4.556 -0.000 0.000 0.331 157 H C 0.425 175.777 175.328 0.040 0.000 1.120 157 H CA -0.303 55.764 56.048 0.032 0.000 1.270 157 H CB 1.345 31.127 29.762 0.033 0.000 1.466 157 H HN 0.326 nan 8.280 nan 0.000 0.504 158 K N 2.298 122.806 120.400 0.181 0.000 2.468 158 K HA 0.285 4.605 4.320 -0.000 0.000 0.252 158 K C -1.480 175.198 176.600 0.130 0.000 0.932 158 K CA -1.006 55.317 56.287 0.061 0.000 0.794 158 K CB 1.364 33.842 32.500 -0.037 0.000 1.241 158 K HN 0.659 nan 8.250 nan 0.000 0.428 159 Y N 1.337 121.622 120.300 -0.026 0.000 2.387 159 Y HA 0.572 5.122 4.550 -0.000 0.000 0.330 159 Y C -1.688 174.148 175.900 -0.107 0.000 1.133 159 Y CA -0.824 57.304 58.100 0.048 0.000 1.152 159 Y CB 0.818 39.288 38.460 0.017 0.000 1.215 159 Y HN 0.379 nan 8.280 nan 0.000 0.466 160 Y N 3.666 124.012 120.300 0.077 0.000 2.425 160 Y HA 0.551 5.100 4.550 -0.000 0.000 0.344 160 Y C -0.536 175.412 175.900 0.081 0.000 0.969 160 Y CA -1.598 56.490 58.100 -0.020 0.000 1.052 160 Y CB 1.834 40.282 38.460 -0.020 0.000 1.215 160 Y HN 0.608 nan 8.280 nan 0.000 0.451 161 I N 2.421 123.055 120.570 0.106 0.000 2.331 161 I HA 0.469 4.639 4.170 -0.000 0.000 0.292 161 I C 0.454 176.458 176.117 -0.188 0.000 0.998 161 I CA -0.341 60.886 61.300 -0.121 0.000 1.267 161 I CB 1.205 38.983 38.000 -0.370 0.000 1.386 161 I HN 0.877 nan 8.210 nan 0.000 0.476 162 G N 7.148 115.862 108.800 -0.144 0.000 3.302 162 G HA2 0.472 4.432 3.960 -0.000 0.000 0.338 162 G HA3 0.472 4.432 3.960 -0.000 0.000 0.338 162 G C -0.612 174.322 174.900 0.057 0.000 1.405 162 G CA -0.303 44.776 45.100 -0.035 0.000 1.090 162 G HN 0.417 nan 8.290 nan 0.000 0.482 163 F N 0.626 120.603 119.950 0.046 0.000 2.389 163 F HA 0.340 4.866 4.527 -0.000 0.000 0.337 163 F C 1.682 177.441 175.800 -0.068 0.000 1.112 163 F CA -1.164 56.842 58.000 0.010 0.000 1.192 163 F CB 2.079 41.107 39.000 0.047 0.000 1.185 163 F HN 0.392 nan 8.300 nan 0.000 0.552 164 R N 1.306 121.805 120.500 -0.002 0.000 2.100 164 R HA -0.022 4.317 4.340 -0.000 0.000 0.220 164 R C 0.781 176.854 176.300 -0.379 0.000 1.091 164 R CA 1.586 57.473 56.100 -0.354 0.000 0.986 164 R CB -0.197 29.614 30.300 -0.816 0.000 0.888 164 R HN 0.726 nan 8.270 nan 0.000 0.444 165 Y N -0.984 119.382 120.300 0.110 0.000 2.481 165 Y HA 0.296 4.845 4.550 -0.000 0.000 0.247 165 Y C -0.079 175.879 175.900 0.096 0.000 1.151 165 Y CA -0.634 57.491 58.100 0.042 0.000 1.238 165 Y CB 1.136 39.537 38.460 -0.099 0.000 1.179 165 Y HN -0.136 nan 8.280 nan 0.000 0.524 166 V N -4.298 115.744 119.914 0.212 0.000 3.188 166 V HA 0.440 4.559 4.120 -0.000 0.000 0.305 166 V C -0.655 175.504 176.094 0.108 0.000 1.232 166 V CA -1.392 60.975 62.300 0.112 0.000 1.043 166 V CB 1.495 33.425 31.823 0.178 0.000 1.068 166 V HN -0.036 nan 8.190 nan 0.000 0.439 167 H N 1.429 120.636 119.070 0.228 0.000 2.848 167 H HA 0.348 4.904 4.556 -0.000 0.000 0.341 167 H C -2.437 173.025 175.328 0.224 0.000 1.060 167 H CA -1.160 54.996 56.048 0.179 0.000 1.444 167 H CB 0.938 30.772 29.762 0.119 0.000 1.446 167 H HN 0.521 nan 8.280 nan 0.000 0.583 168 P HA 0.104 nan 4.420 nan 0.000 0.276 168 P C 0.187 177.555 177.300 0.113 0.000 1.264 168 P CA -0.252 62.933 63.100 0.141 0.000 0.769 168 P CB 0.392 32.094 31.700 0.004 0.000 0.840 169 L N 2.215 123.523 121.223 0.142 0.000 2.467 169 L HA 0.028 4.368 4.340 -0.000 0.000 0.270 169 L C 1.859 178.752 176.870 0.037 0.000 1.205 169 L CA 0.134 55.020 54.840 0.077 0.000 0.828 169 L CB -0.115 41.978 42.059 0.056 0.000 1.101 169 L HN 0.418 nan 8.230 nan 0.000 0.479 170 T N 0.174 114.740 114.554 0.020 0.000 2.653 170 T HA -0.214 4.135 4.350 -0.000 0.000 0.268 170 T C 1.547 176.186 174.700 -0.102 0.000 1.035 170 T CA 1.812 63.905 62.100 -0.013 0.000 1.154 170 T CB -0.142 68.721 68.868 -0.008 0.000 0.862 170 T HN 0.570 nan 8.240 nan 0.000 0.441 171 E N 1.266 121.396 120.200 -0.116 0.000 2.085 171 E HA -0.110 4.240 4.350 -0.000 0.000 0.194 171 E C 2.258 178.690 176.600 -0.280 0.000 0.994 171 E CA 1.118 57.351 56.400 -0.279 0.000 0.801 171 E CB -0.321 29.375 29.700 -0.006 0.000 0.743 171 E HN 0.631 nan 8.360 nan 0.000 0.453 172 E N 0.273 120.426 120.200 -0.077 0.000 2.153 172 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 172 E C 1.978 178.555 176.600 -0.039 0.000 0.988 172 E CA 0.959 57.347 56.400 -0.021 0.000 0.811 172 E CB -0.149 29.593 29.700 0.071 0.000 0.746 172 E HN 0.287 nan 8.360 nan 0.000 0.466 173 A N 1.209 124.004 122.820 -0.042 0.000 1.897 173 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 173 A C 2.171 179.702 177.584 -0.089 0.000 1.181 173 A CA 0.752 52.795 52.037 0.011 0.000 0.620 173 A CB -0.429 18.602 19.000 0.052 0.000 0.821 173 A HN 0.096 nan 8.150 nan 0.000 0.443 174 I N -0.457 119.993 120.570 -0.200 0.000 2.179 174 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 174 I C 2.555 178.527 176.117 -0.242 0.000 1.088 174 I CA 1.863 63.020 61.300 -0.239 0.000 1.357 174 I CB -0.400 37.226 38.000 -0.624 0.000 1.051 174 I HN 0.535 nan 8.210 nan 0.000 0.409 175 E N 1.111 121.117 120.200 -0.324 0.000 2.097 175 E HA -0.311 4.039 4.350 -0.000 0.000 0.196 175 E C 2.158 178.748 176.600 -0.018 0.000 1.000 175 E CA 1.620 57.958 56.400 -0.103 0.000 0.804 175 E CB -0.059 29.616 29.700 -0.041 0.000 0.740 175 E HN 0.432 nan 8.360 nan 0.000 0.454 176 E N -0.278 119.917 120.200 -0.008 0.000 2.152 176 E HA -0.165 4.184 4.350 -0.000 0.000 0.192 176 E C 2.113 178.743 176.600 0.050 0.000 0.983 176 E CA 0.859 57.300 56.400 0.067 0.000 0.818 176 E CB 0.007 29.801 29.700 0.157 0.000 0.758 176 E HN 0.392 nan 8.360 nan 0.000 0.467 177 M N 0.421 119.937 119.600 -0.140 0.000 2.132 177 M HA -0.143 4.336 4.480 -0.000 0.000 0.263 177 M C 2.091 178.322 176.300 -0.115 0.000 1.065 177 M CA 1.172 56.264 55.300 -0.347 0.000 1.122 177 M CB -0.107 32.167 32.600 -0.542 0.000 1.365 177 M HN -0.023 nan 8.290 nan 0.000 0.411 178 E N 0.523 120.713 120.200 -0.016 0.000 2.051 178 E HA -0.164 4.185 4.350 -0.000 0.000 0.192 178 E C 2.000 178.627 176.600 0.045 0.000 0.991 178 E CA 1.285 57.721 56.400 0.060 0.000 0.799 178 E CB -0.282 29.503 29.700 0.140 0.000 0.748 178 E HN 0.530 nan 8.360 nan 0.000 0.449 179 R N 0.701 121.227 120.500 0.044 0.000 2.189 179 R HA -0.079 4.261 4.340 -0.000 0.000 0.223 179 R C 1.145 177.468 176.300 0.039 0.000 1.092 179 R CA 0.865 56.992 56.100 0.044 0.000 0.989 179 R CB 0.051 30.378 30.300 0.046 0.000 0.876 179 R HN 0.073 nan 8.270 nan 0.000 0.457 180 D N -0.274 120.152 120.400 0.044 0.000 2.340 180 D HA 0.054 4.694 4.640 -0.000 0.000 0.220 180 D C 0.825 177.138 176.300 0.021 0.000 1.039 180 D CA 0.537 54.566 54.000 0.049 0.000 0.866 180 D CB 0.313 41.180 40.800 0.112 0.000 0.913 180 D HN 0.313 nan 8.370 nan 0.000 0.523 181 G N 1.581 110.387 108.800 0.010 0.000 2.356 181 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.296 181 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.296 181 G C 0.349 175.234 174.900 -0.025 0.000 1.022 181 G CA 0.064 45.162 45.100 -0.003 0.000 0.961 181 G HN 0.328 nan 8.290 nan 0.000 0.510 182 L N -1.021 120.173 121.223 -0.048 0.000 2.473 182 L HA 0.218 4.557 4.340 -0.000 0.000 0.268 182 L C 1.752 178.567 176.870 -0.092 0.000 1.215 182 L CA -0.009 54.786 54.840 -0.075 0.000 0.823 182 L CB 0.318 42.303 42.059 -0.124 0.000 1.099 182 L HN 0.358 nan 8.230 nan 0.000 0.483 183 E N 0.793 120.937 120.200 -0.092 0.000 2.127 183 E HA 0.046 4.396 4.350 -0.000 0.000 0.191 183 E C 0.526 177.054 176.600 -0.121 0.000 0.964 183 E CA 0.360 56.707 56.400 -0.089 0.000 0.832 183 E CB 0.368 30.026 29.700 -0.070 0.000 0.790 183 E HN 0.396 nan 8.360 nan 0.000 0.465 184 R N 0.636 121.055 120.500 -0.135 0.000 2.599 184 R HA 0.573 4.912 4.340 -0.000 0.000 0.295 184 R C -1.732 174.422 176.300 -0.244 0.000 0.963 184 R CA -0.329 55.679 56.100 -0.153 0.000 0.883 184 R CB 1.772 32.027 30.300 -0.076 0.000 1.171 184 R HN 0.025 nan 8.270 nan 0.000 0.450 185 A N 5.776 128.359 122.820 -0.394 0.000 2.330 185 A HA 0.558 4.877 4.320 -0.000 0.000 0.313 185 A C -0.802 176.631 177.584 -0.252 0.000 1.124 185 A CA -0.760 50.890 52.037 -0.646 0.000 0.774 185 A CB 0.849 18.802 19.000 -1.745 0.000 1.198 185 A HN 0.711 nan 8.150 nan 0.000 0.465 186 I N 2.535 123.092 120.570 -0.020 0.000 2.382 186 I HA 0.415 4.585 4.170 -0.000 0.000 0.285 186 I C 0.627 176.966 176.117 0.370 0.000 1.007 186 I CA -0.482 60.949 61.300 0.219 0.000 1.142 186 I CB 1.892 39.971 38.000 0.131 0.000 1.289 186 I HN 0.715 nan 8.210 nan 0.000 0.453 187 A N 7.587 130.751 122.820 0.574 0.000 2.437 187 A HA 0.277 4.597 4.320 -0.000 0.000 0.303 187 A C -0.573 177.228 177.584 0.363 0.000 1.324 187 A CA 0.019 52.380 52.037 0.540 0.000 0.983 187 A CB -0.330 18.995 19.000 0.542 0.000 1.142 187 A HN 0.736 nan 8.150 nan 0.000 0.541 188 F N 3.849 123.888 119.950 0.149 0.000 2.308 188 F HA 0.278 4.804 4.527 -0.001 0.000 0.370 188 F C 0.786 176.674 175.800 0.147 0.000 1.100 188 F CA -0.686 57.353 58.000 0.066 0.000 1.108 188 F CB 0.763 39.757 39.000 -0.011 0.000 1.293 188 F HN 0.497 nan 8.300 nan 0.000 0.478 189 T N 4.134 118.939 114.554 0.418 0.000 2.930 189 T HA 0.012 4.362 4.350 -0.000 0.000 0.306 189 T C 0.890 175.702 174.700 0.187 0.000 1.045 189 T CA -0.295 61.991 62.100 0.310 0.000 1.134 189 T CB 1.017 70.138 68.868 0.422 0.000 0.961 189 T HN 0.677 nan 8.240 nan 0.000 0.545 190 Q N 3.016 122.840 119.800 0.041 0.000 2.360 190 Q HA 0.095 4.435 4.340 -0.000 0.000 0.202 190 Q C -0.720 175.254 176.000 -0.043 0.000 0.915 190 Q CA 0.391 56.174 55.803 -0.033 0.000 0.943 190 Q CB 0.188 28.805 28.738 -0.202 0.000 1.064 190 Q HN 0.737 nan 8.270 nan 0.000 0.511 191 Y N 0.472 120.809 120.300 0.062 0.000 2.367 191 Y HA 0.202 4.752 4.550 -0.000 0.000 0.342 191 Y C -1.420 174.314 175.900 -0.277 0.000 0.979 191 Y CA -2.365 55.707 58.100 -0.047 0.000 1.161 191 Y CB 0.966 39.451 38.460 0.042 0.000 1.155 191 Y HN -0.019 nan 8.280 nan 0.000 0.503 192 P HA -0.131 nan 4.420 nan 0.000 0.217 192 P C -0.468 176.631 177.300 -0.335 0.000 1.150 192 P CA 1.369 63.812 63.100 -1.095 0.000 0.832 192 P CB 0.337 31.488 31.700 -0.916 0.000 0.787 193 Q N -1.518 118.251 119.800 -0.052 0.000 2.256 193 Q HA 0.341 4.681 4.340 -0.000 0.000 0.257 193 Q C -0.854 175.292 176.000 0.243 0.000 0.936 193 Q CA -0.575 55.285 55.803 0.096 0.000 0.903 193 Q CB 0.599 29.354 28.738 0.027 0.000 1.263 193 Q HN 0.123 nan 8.270 nan 0.000 0.440 194 Y N 1.046 121.430 120.300 0.141 0.000 2.336 194 Y HA 0.442 4.992 4.550 -0.001 0.000 0.335 194 Y C -0.363 175.629 175.900 0.152 0.000 1.046 194 Y CA 0.103 58.278 58.100 0.124 0.000 1.198 194 Y CB 0.934 39.447 38.460 0.088 0.000 1.182 194 Y HN 0.613 nan 8.280 nan 0.000 0.502 195 S N 4.131 119.628 115.700 -0.338 0.000 2.541 195 S HA 0.282 4.752 4.470 -0.000 0.000 0.280 195 S C 0.127 174.392 174.600 -0.558 0.000 1.112 195 S CA -0.883 57.161 58.200 -0.261 0.000 0.925 195 S CB 0.820 63.774 63.200 -0.410 0.000 1.067 195 S HN 0.955 nan 8.310 nan 0.000 0.479 196 C N 2.616 121.786 119.300 -0.218 0.000 2.437 196 C HA 0.027 4.487 4.460 -0.000 0.000 0.283 196 C C 2.727 177.585 174.990 -0.220 0.000 1.424 196 C CA 1.026 59.947 59.018 -0.162 0.000 1.782 196 C CB -1.714 26.037 27.740 0.019 0.000 1.833 196 C HN 0.936 nan 8.230 nan 0.000 0.532 197 S N 0.562 116.103 115.700 -0.265 0.000 2.496 197 S HA -0.067 4.403 4.470 -0.000 0.000 0.224 197 S C 1.364 175.790 174.600 -0.290 0.000 0.996 197 S CA 1.436 59.496 58.200 -0.233 0.000 0.927 197 S CB -0.481 62.581 63.200 -0.230 0.000 0.774 197 S HN 0.757 nan 8.310 nan 0.000 0.524 198 T N -1.299 112.964 114.554 -0.484 0.000 3.571 198 T HA 0.154 4.503 4.350 -0.000 0.000 0.217 198 T C 1.818 176.169 174.700 -0.581 0.000 0.925 198 T CA 0.880 62.557 62.100 -0.704 0.000 1.376 198 T CB -1.147 66.841 68.868 -1.466 0.000 1.375 198 T HN 0.132 nan 8.240 nan 0.000 0.404 199 T N 1.687 115.822 114.554 -0.698 0.000 2.720 199 T HA 0.058 4.408 4.350 -0.000 0.000 0.268 199 T C 2.196 176.725 174.700 -0.284 0.000 1.037 199 T CA 1.652 63.539 62.100 -0.355 0.000 1.144 199 T CB -1.208 67.441 68.868 -0.365 0.000 0.864 199 T HN 0.617 nan 8.240 nan 0.000 0.444 200 G N 0.602 109.111 108.800 -0.485 0.000 2.476 200 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 200 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 200 G C 1.872 176.743 174.900 -0.048 0.000 1.164 200 G CA 1.375 46.388 45.100 -0.146 0.000 0.768 200 G HN 0.523 nan 8.290 nan 0.000 0.560 201 S N 0.119 115.761 115.700 -0.096 0.000 2.356 201 S HA -0.119 4.351 4.470 -0.000 0.000 0.223 201 S C 2.685 177.282 174.600 -0.005 0.000 1.032 201 S CA 1.928 60.106 58.200 -0.035 0.000 1.005 201 S CB -0.433 62.740 63.200 -0.046 0.000 0.867 201 S HN 0.313 nan 8.310 nan 0.000 0.449 202 S N 1.236 116.930 115.700 -0.010 0.000 2.382 202 S HA 0.063 4.532 4.470 -0.000 0.000 0.228 202 S C 1.755 176.403 174.600 0.081 0.000 1.027 202 S CA 1.180 59.405 58.200 0.042 0.000 0.991 202 S CB -0.392 62.870 63.200 0.103 0.000 0.823 202 S HN 0.460 nan 8.310 nan 0.000 0.469 203 L N 1.386 122.666 121.223 0.095 0.000 2.109 203 L HA -0.070 4.269 4.340 -0.000 0.000 0.207 203 L C 2.030 179.017 176.870 0.194 0.000 1.086 203 L CA 0.795 55.738 54.840 0.171 0.000 0.760 203 L CB -0.612 41.533 42.059 0.143 0.000 0.910 203 L HN 0.236 nan 8.230 nan 0.000 0.437 204 N N 0.499 119.280 118.700 0.135 0.000 2.244 204 N HA -0.127 4.613 4.740 -0.000 0.000 0.183 204 N C 1.847 177.426 175.510 0.116 0.000 1.016 204 N CA 1.369 54.505 53.050 0.143 0.000 0.866 204 N CB -0.244 38.306 38.487 0.105 0.000 0.980 204 N HN 0.280 nan 8.380 nan 0.000 0.430 205 A N 0.865 123.724 122.820 0.065 0.000 1.972 205 A HA -0.043 4.277 4.320 -0.000 0.000 0.219 205 A C 2.251 179.829 177.584 -0.011 0.000 1.169 205 A CA 0.768 52.822 52.037 0.028 0.000 0.635 205 A CB -0.522 18.487 19.000 0.016 0.000 0.810 205 A HN 0.212 nan 8.150 nan 0.000 0.446 206 I N -1.964 118.586 120.570 -0.033 0.000 2.202 206 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 206 I C 2.493 178.445 176.117 -0.276 0.000 1.091 206 I CA 1.778 62.978 61.300 -0.165 0.000 1.368 206 I CB -0.513 37.356 38.000 -0.219 0.000 1.058 206 I HN 0.550 nan 8.210 nan 0.000 0.410 207 Y N 2.094 122.140 120.300 -0.424 0.000 2.181 207 Y HA -0.196 4.354 4.550 -0.000 0.000 0.288 207 Y C 2.642 178.394 175.900 -0.246 0.000 1.146 207 Y CA 1.438 59.198 58.100 -0.566 0.000 1.164 207 Y CB -0.225 38.008 38.460 -0.378 0.000 0.982 207 Y HN -0.045 nan 8.280 nan 0.000 0.515 208 R N -0.641 119.688 120.500 -0.285 0.000 2.120 208 R HA -0.209 4.131 4.340 -0.000 0.000 0.234 208 R C 2.043 178.178 176.300 -0.276 0.000 1.123 208 R CA 1.525 57.452 56.100 -0.288 0.000 0.975 208 R CB -1.276 28.991 30.300 -0.056 0.000 0.866 208 R HN 0.528 nan 8.270 nan 0.000 0.446 209 Y N 0.622 120.725 120.300 -0.329 0.000 2.070 209 Y HA -0.279 4.271 4.550 -0.000 0.000 0.279 209 Y C 1.988 177.664 175.900 -0.372 0.000 1.134 209 Y CA 1.475 59.366 58.100 -0.348 0.000 1.113 209 Y CB -0.822 37.371 38.460 -0.444 0.000 0.981 209 Y HN -0.052 nan 8.280 nan 0.000 0.487 210 Y N 0.364 120.436 120.300 -0.380 0.000 2.207 210 Y HA -0.273 4.276 4.550 -0.000 0.000 0.287 210 Y C 2.742 178.405 175.900 -0.395 0.000 1.156 210 Y CA 1.763 59.641 58.100 -0.370 0.000 1.182 210 Y CB -0.590 37.757 38.460 -0.189 0.000 0.979 210 Y HN 0.302 nan 8.280 nan 0.000 0.521 211 N N 0.344 118.827 118.700 -0.361 0.000 2.270 211 N HA -0.192 4.548 4.740 -0.000 0.000 0.181 211 N C 1.848 177.196 175.510 -0.270 0.000 1.016 211 N CA 0.994 53.832 53.050 -0.353 0.000 0.870 211 N CB 0.039 38.158 38.487 -0.613 0.000 0.979 211 N HN 0.381 nan 8.380 nan 0.000 0.431 212 Q N 1.040 120.649 119.800 -0.319 0.000 2.016 212 Q HA -0.084 4.255 4.340 -0.000 0.000 0.200 212 Q C 2.157 178.005 176.000 -0.254 0.000 0.978 212 Q CA 2.084 57.734 55.803 -0.255 0.000 0.833 212 Q CB -0.448 28.134 28.738 -0.261 0.000 0.895 212 Q HN 0.258 nan 8.270 nan 0.000 0.427 213 V N -2.663 117.021 119.914 -0.383 0.000 2.759 213 V HA 0.191 4.311 4.120 -0.000 0.000 0.256 213 V C 1.389 177.380 176.094 -0.172 0.000 1.080 213 V CA 1.241 63.357 62.300 -0.306 0.000 1.101 213 V CB -1.221 30.333 31.823 -0.449 0.000 0.698 213 V HN 0.564 nan 8.190 nan 0.000 0.477 214 G N 1.328 110.035 108.800 -0.154 0.000 2.212 214 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.255 214 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.255 214 G C 0.104 174.985 174.900 -0.033 0.000 1.062 214 G CA 0.348 45.401 45.100 -0.080 0.000 0.815 214 G HN 1.179 nan 8.290 nan 0.000 0.497 215 R N -1.749 118.750 120.500 -0.003 0.000 2.710 215 R HA 0.673 5.012 4.340 -0.000 0.000 0.270 215 R C -0.552 175.836 176.300 0.146 0.000 1.021 215 R CA -1.267 54.869 56.100 0.060 0.000 0.889 215 R CB 1.169 31.504 30.300 0.060 0.000 1.243 215 R HN 0.101 nan 8.270 nan 0.000 0.464 216 K N 1.186 121.648 120.400 0.103 0.000 2.154 216 K HA 0.322 4.642 4.320 -0.000 0.000 0.264 216 K C -2.297 174.339 176.600 0.059 0.000 1.008 216 K CA -1.679 54.638 56.287 0.051 0.000 0.937 216 K CB 0.622 33.130 32.500 0.015 0.000 1.002 216 K HN 0.362 nan 8.250 nan 0.000 0.469 217 P HA -0.029 nan 4.420 nan 0.000 0.268 217 P C 0.203 177.558 177.300 0.090 0.000 1.205 217 P CA 0.039 63.093 63.100 -0.077 0.000 0.771 217 P CB 0.551 32.113 31.700 -0.231 0.000 0.858 218 T N -1.002 113.657 114.554 0.175 0.000 3.163 218 T HA 0.356 4.705 4.350 -0.000 0.000 0.252 218 T C 0.494 175.218 174.700 0.041 0.000 1.056 218 T CA 0.004 62.160 62.100 0.093 0.000 0.947 218 T CB -0.482 68.446 68.868 0.100 0.000 1.016 218 T HN 0.194 nan 8.240 nan 0.000 0.554 219 M N 0.394 120.014 119.600 0.033 0.000 2.690 219 M HA 0.531 5.010 4.480 -0.000 0.000 0.302 219 M C -0.812 175.421 176.300 -0.112 0.000 1.234 219 M CA -1.133 54.106 55.300 -0.101 0.000 0.853 219 M CB 2.379 34.812 32.600 -0.277 0.000 1.748 219 M HN -0.251 nan 8.290 nan 0.000 0.469 220 K N 0.946 121.250 120.400 -0.160 0.000 2.263 220 K HA 0.302 4.621 4.320 -0.000 0.000 0.282 220 K C -1.906 174.634 176.600 -0.100 0.000 1.089 220 K CA 0.142 56.375 56.287 -0.091 0.000 0.907 220 K CB 0.481 32.938 32.500 -0.070 0.000 1.148 220 K HN 0.384 nan 8.250 nan 0.000 0.470 221 W N 2.518 123.795 121.300 -0.039 0.000 2.449 221 W HA 0.376 5.036 4.660 -0.000 0.000 0.331 221 W C 0.276 176.898 176.519 0.173 0.000 1.119 221 W CA -0.057 57.331 57.345 0.072 0.000 1.240 221 W CB 1.542 31.007 29.460 0.009 0.000 1.251 221 W HN 0.643 nan 8.180 nan 0.000 0.576 222 S N 0.818 116.919 115.700 0.668 0.000 2.656 222 S HA 0.813 5.283 4.470 -0.000 0.000 0.273 222 S C -1.041 173.925 174.600 0.610 0.000 1.168 222 S CA -0.880 57.686 58.200 0.610 0.000 0.817 222 S CB 2.064 65.552 63.200 0.479 0.000 1.146 222 S HN 0.427 nan 8.310 nan 0.000 0.475 223 T N 0.307 115.059 114.554 0.329 0.000 2.923 223 T HA 0.596 4.946 4.350 -0.000 0.000 0.311 223 T C -1.706 172.891 174.700 -0.172 0.000 1.183 223 T CA -0.708 61.399 62.100 0.011 0.000 1.020 223 T CB 0.946 69.579 68.868 -0.393 0.000 1.165 223 T HN 0.667 nan 8.240 nan 0.000 0.482 224 I N 5.059 125.510 120.570 -0.198 0.000 2.412 224 I HA 0.269 4.439 4.170 -0.000 0.000 0.279 224 I C 0.936 177.158 176.117 0.175 0.000 1.063 224 I CA -0.553 60.652 61.300 -0.159 0.000 1.193 224 I CB 1.057 38.814 38.000 -0.405 0.000 1.370 224 I HN 0.736 nan 8.210 nan 0.000 0.479 225 D N 6.454 126.952 120.400 0.164 0.000 2.349 225 D HA -0.021 4.619 4.640 -0.000 0.000 0.215 225 D C 0.535 177.089 176.300 0.423 0.000 1.016 225 D CA 0.103 54.265 54.000 0.270 0.000 0.870 225 D CB 0.607 41.505 40.800 0.164 0.000 0.917 225 D HN 0.569 nan 8.370 nan 0.000 0.524 226 R N -0.932 119.839 120.500 0.452 0.000 2.739 226 R HA 0.296 4.636 4.340 -0.000 0.000 0.266 226 R C -1.761 174.892 176.300 0.588 0.000 1.044 226 R CA -1.015 55.360 56.100 0.458 0.000 0.885 226 R CB 0.071 30.557 30.300 0.310 0.000 1.260 226 R HN 0.138 nan 8.270 nan 0.000 0.477 227 W N 0.875 122.306 121.300 0.218 0.000 0.734 227 W HA 0.255 4.915 4.660 -0.000 0.000 0.315 227 W C -2.602 174.052 176.519 0.226 0.000 0.859 227 W CA -1.609 55.866 57.345 0.216 0.000 1.307 227 W CB -0.189 29.407 29.460 0.226 0.000 1.264 227 W HN 0.499 nan 8.180 nan 0.000 0.508 228 P HA -0.147 nan 4.420 nan 0.000 0.219 228 P C 1.154 178.532 177.300 0.131 0.000 1.146 228 P CA 2.347 65.486 63.100 0.065 0.000 0.808 228 P CB 0.016 31.744 31.700 0.048 0.000 0.779 229 T N -5.441 109.233 114.554 0.200 0.000 3.296 229 T HA 0.063 4.413 4.350 -0.000 0.000 0.285 229 T C 0.531 175.382 174.700 0.252 0.000 1.014 229 T CA -0.559 61.650 62.100 0.182 0.000 0.920 229 T CB -1.165 67.765 68.868 0.104 0.000 1.143 229 T HN 0.120 nan 8.240 nan 0.000 0.522 230 H N 2.644 121.901 119.070 0.311 0.000 3.107 230 H HA -0.024 4.532 4.556 -0.000 0.000 0.301 230 H C 1.609 177.153 175.328 0.361 0.000 0.981 230 H CA 1.236 57.498 56.048 0.356 0.000 1.443 230 H CB 0.530 30.579 29.762 0.478 0.000 1.479 230 H HN 0.763 nan 8.280 nan 0.000 0.564 231 H N 3.438 122.327 119.070 -0.303 0.000 2.394 231 H HA -0.165 4.391 4.556 -0.000 0.000 0.297 231 H C 1.478 176.794 175.328 -0.020 0.000 1.113 231 H CA 1.561 57.519 56.048 -0.149 0.000 1.277 231 H CB 0.113 29.766 29.762 -0.182 0.000 1.370 231 H HN 0.519 nan 8.280 nan 0.000 0.506 232 L N -0.048 121.063 121.223 -0.187 0.000 2.240 232 L HA -0.040 4.300 4.340 -0.000 0.000 0.211 232 L C 2.521 179.500 176.870 0.181 0.000 1.106 232 L CA 0.326 55.133 54.840 -0.055 0.000 0.793 232 L CB -0.141 41.928 42.059 0.016 0.000 0.927 232 L HN 0.288 nan 8.230 nan 0.000 0.446 233 L N 0.079 121.545 121.223 0.404 0.000 2.027 233 L HA -0.164 4.176 4.340 -0.000 0.000 0.206 233 L C 2.369 179.333 176.870 0.157 0.000 1.074 233 L CA 1.709 56.740 54.840 0.318 0.000 0.745 233 L CB -0.315 42.063 42.059 0.531 0.000 0.898 233 L HN 0.034 nan 8.230 nan 0.000 0.433 234 I N -0.166 120.545 120.570 0.235 0.000 2.286 234 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 234 I C 2.543 178.741 176.117 0.135 0.000 1.115 234 I CA 1.477 62.911 61.300 0.223 0.000 1.392 234 I CB -1.399 36.690 38.000 0.148 0.000 1.065 234 I HN 0.580 nan 8.210 nan 0.000 0.418 235 Q N 0.151 119.989 119.800 0.062 0.000 2.079 235 Q HA -0.195 4.145 4.340 -0.000 0.000 0.200 235 Q C 2.588 178.586 176.000 -0.004 0.000 0.974 235 Q CA 1.956 57.770 55.803 0.019 0.000 0.840 235 Q CB 0.060 28.783 28.738 -0.026 0.000 0.898 235 Q HN 0.490 nan 8.270 nan 0.000 0.430 236 C N -0.084 119.173 119.300 -0.071 0.000 2.425 236 C HA -0.099 4.361 4.460 -0.000 0.000 0.277 236 C C 2.289 177.106 174.990 -0.288 0.000 1.280 236 C CA 0.512 59.394 59.018 -0.227 0.000 1.744 236 C CB -1.194 26.325 27.740 -0.369 0.000 1.989 236 C HN 0.561 nan 8.230 nan 0.000 0.491 237 F N 1.249 121.121 119.950 -0.129 0.000 2.146 237 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 237 F C 2.585 178.376 175.800 -0.016 0.000 1.096 237 F CA 1.147 59.092 58.000 -0.091 0.000 1.275 237 F CB -0.433 38.556 39.000 -0.019 0.000 1.008 237 F HN 0.160 nan 8.300 nan 0.000 0.480 238 A N 0.057 122.991 122.820 0.190 0.000 1.877 238 A HA -0.212 4.107 4.320 -0.000 0.000 0.216 238 A C 1.842 179.482 177.584 0.094 0.000 1.186 238 A CA 2.110 54.212 52.037 0.109 0.000 0.620 238 A CB -0.813 18.223 19.000 0.061 0.000 0.822 238 A HN 0.260 nan 8.150 nan 0.000 0.443 239 D N -0.802 119.651 120.400 0.089 0.000 2.104 239 D HA -0.144 4.496 4.640 -0.000 0.000 0.194 239 D C 1.748 178.156 176.300 0.180 0.000 0.994 239 D CA 1.476 55.542 54.000 0.109 0.000 0.830 239 D CB -0.637 40.229 40.800 0.110 0.000 0.959 239 D HN 0.718 nan 8.370 nan 0.000 0.452 240 H N -0.206 118.875 119.070 0.018 0.000 2.421 240 H HA 0.004 4.560 4.556 -0.000 0.000 0.298 240 H C 2.294 177.642 175.328 0.034 0.000 1.087 240 H CA 0.348 56.408 56.048 0.021 0.000 1.330 240 H CB 0.269 30.043 29.762 0.020 0.000 1.388 240 H HN 0.138 nan 8.280 nan 0.000 0.526 241 I N 0.681 121.351 120.570 0.165 0.000 2.252 241 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 241 I C 2.244 178.384 176.117 0.039 0.000 1.102 241 I CA 0.825 62.167 61.300 0.069 0.000 1.385 241 I CB -0.087 37.925 38.000 0.021 0.000 1.064 241 I HN 0.201 nan 8.210 nan 0.000 0.414 242 L N 0.692 121.937 121.223 0.036 0.000 2.046 242 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 242 L C 2.646 179.508 176.870 -0.015 0.000 1.077 242 L CA 1.472 56.316 54.840 0.006 0.000 0.747 242 L CB -0.611 41.453 42.059 0.008 0.000 0.896 242 L HN 0.253 nan 8.230 nan 0.000 0.432 243 K N 0.436 120.828 120.400 -0.012 0.000 2.032 243 K HA -0.274 4.046 4.320 -0.000 0.000 0.209 243 K C 2.044 178.574 176.600 -0.117 0.000 1.048 243 K CA 1.932 58.173 56.287 -0.076 0.000 0.927 243 K CB 0.019 32.483 32.500 -0.060 0.000 0.712 243 K HN 0.059 nan 8.250 nan 0.000 0.441 244 E N 0.770 120.990 120.200 0.034 0.000 2.152 244 E HA -0.054 4.295 4.350 -0.000 0.000 0.192 244 E C 1.921 178.674 176.600 0.256 0.000 0.983 244 E CA 0.732 57.242 56.400 0.183 0.000 0.818 244 E CB -0.082 29.742 29.700 0.206 0.000 0.758 244 E HN 0.349 nan 8.360 nan 0.000 0.467 245 L N 0.611 121.927 121.223 0.156 0.000 2.131 245 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 245 L C 1.493 178.468 176.870 0.175 0.000 1.092 245 L CA 1.139 56.077 54.840 0.164 0.000 0.759 245 L CB -0.278 41.774 42.059 -0.013 0.000 0.903 245 L HN 0.126 nan 8.230 nan 0.000 0.435 246 D N -1.194 119.198 120.400 -0.014 0.000 2.309 246 D HA -0.153 4.487 4.640 -0.000 0.000 0.212 246 D C 1.900 178.138 176.300 -0.104 0.000 0.968 246 D CA 0.969 54.904 54.000 -0.107 0.000 0.882 246 D CB -0.052 40.602 40.800 -0.243 0.000 0.918 246 D HN 0.364 nan 8.370 nan 0.000 0.503 247 H N -1.210 117.917 119.070 0.096 0.000 2.551 247 H HA 0.091 4.647 4.556 -0.000 0.000 0.266 247 H C 0.290 175.562 175.328 -0.094 0.000 0.977 247 H CA 0.057 56.089 56.048 -0.027 0.000 1.163 247 H CB -0.075 29.618 29.762 -0.114 0.000 1.381 247 H HN 0.111 nan 8.280 nan 0.000 0.581 248 F N 1.160 121.148 119.950 0.064 0.000 2.370 248 F HA 0.304 4.831 4.527 -0.000 0.000 0.324 248 F C -1.589 174.223 175.800 0.019 0.000 1.116 248 F CA -2.697 55.324 58.000 0.034 0.000 1.123 248 F CB 0.226 39.233 39.000 0.012 0.000 1.238 248 F HN -0.145 nan 8.300 nan 0.000 0.536 249 P HA 0.050 nan 4.420 nan 0.000 0.266 249 P C 0.795 178.157 177.300 0.102 0.000 1.195 249 P CA 0.210 63.375 63.100 0.108 0.000 0.768 249 P CB 0.480 32.232 31.700 0.085 0.000 0.838 250 L N 1.807 123.069 121.223 0.065 0.000 2.079 250 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 250 L C 1.652 178.544 176.870 0.037 0.000 1.081 250 L CA 1.682 56.550 54.840 0.045 0.000 0.752 250 L CB -0.824 41.252 42.059 0.030 0.000 0.896 250 L HN 0.372 nan 8.230 nan 0.000 0.433 251 E N -0.001 120.221 120.200 0.037 0.000 2.347 251 E HA -0.103 4.247 4.350 -0.000 0.000 0.196 251 E C 1.619 178.235 176.600 0.027 0.000 1.008 251 E CA 0.680 57.096 56.400 0.027 0.000 0.852 251 E CB 0.055 29.770 29.700 0.025 0.000 0.783 251 E HN 0.273 nan 8.360 nan 0.000 0.505 252 K N -0.413 120.013 120.400 0.043 0.000 2.374 252 K HA 0.197 4.517 4.320 -0.000 0.000 0.202 252 K C 1.518 178.116 176.600 -0.003 0.000 1.040 252 K CA -0.115 56.193 56.287 0.035 0.000 1.085 252 K CB 0.496 33.044 32.500 0.080 0.000 0.873 252 K HN 0.004 nan 8.250 nan 0.000 0.539 253 R N 1.299 121.802 120.500 0.005 0.000 2.113 253 R HA -0.126 4.214 4.340 -0.000 0.000 0.244 253 R C 1.596 177.841 176.300 -0.091 0.000 1.142 253 R CA 2.050 58.121 56.100 -0.049 0.000 0.953 253 R CB -0.031 30.263 30.300 -0.010 0.000 0.860 253 R HN -0.028 nan 8.270 nan 0.000 0.438 254 S N 0.209 115.879 115.700 -0.049 0.000 2.419 254 S HA -0.111 4.359 4.470 -0.000 0.000 0.233 254 S C 1.435 176.001 174.600 -0.057 0.000 1.016 254 S CA 1.225 59.399 58.200 -0.043 0.000 0.974 254 S CB -0.067 63.121 63.200 -0.020 0.000 0.786 254 S HN 0.351 nan 8.310 nan 0.000 0.492 255 E N 0.736 120.896 120.200 -0.066 0.000 2.442 255 E HA 0.116 4.466 4.350 -0.000 0.000 0.195 255 E C -0.082 176.450 176.600 -0.113 0.000 1.030 255 E CA -0.131 56.229 56.400 -0.066 0.000 0.869 255 E CB 0.152 29.828 29.700 -0.039 0.000 0.857 255 E HN 0.148 nan 8.360 nan 0.000 0.505 256 V N 1.420 121.212 119.914 -0.204 0.000 2.557 256 V HA -0.037 4.083 4.120 -0.000 0.000 0.301 256 V C 0.315 176.278 176.094 -0.218 0.000 1.026 256 V CA -0.031 62.069 62.300 -0.332 0.000 1.137 256 V CB 0.943 32.357 31.823 -0.682 0.000 0.917 256 V HN -0.116 nan 8.190 nan 0.000 0.484 257 V N 6.960 126.770 119.914 -0.173 0.000 2.432 257 V HA 0.339 4.459 4.120 -0.000 0.000 0.275 257 V C 0.220 176.235 176.094 -0.133 0.000 1.043 257 V CA -0.328 61.908 62.300 -0.107 0.000 0.925 257 V CB 1.428 33.208 31.823 -0.073 0.000 0.985 257 V HN 0.632 nan 8.190 nan 0.000 0.466 258 I N 6.290 126.799 120.570 -0.102 0.000 2.301 258 I HA 0.278 4.448 4.170 -0.000 0.000 0.292 258 I C -0.204 175.797 176.117 -0.195 0.000 1.046 258 I CA -0.027 61.143 61.300 -0.217 0.000 1.282 258 I CB 0.665 38.507 38.000 -0.264 0.000 1.409 258 I HN 0.362 nan 8.210 nan 0.000 0.484 259 L N 7.406 128.490 121.223 -0.232 0.000 2.272 259 L HA 0.389 4.729 4.340 -0.000 0.000 0.284 259 L C -0.557 176.173 176.870 -0.234 0.000 1.045 259 L CA -0.542 54.213 54.840 -0.142 0.000 0.842 259 L CB 0.360 42.364 42.059 -0.092 0.000 1.224 259 L HN 0.414 nan 8.230 nan 0.000 0.430 260 F N 1.828 121.711 119.950 -0.111 0.000 2.504 260 F HA 0.123 4.650 4.527 -0.000 0.000 0.369 260 F C 0.934 176.584 175.800 -0.250 0.000 1.082 260 F CA 0.372 58.254 58.000 -0.197 0.000 1.216 260 F CB 1.162 40.012 39.000 -0.251 0.000 1.108 260 F HN 0.298 nan 8.300 nan 0.000 0.554 261 S N 3.106 118.757 115.700 -0.082 0.000 2.596 261 S HA 0.830 5.300 4.470 -0.000 0.000 0.318 261 S C -0.587 173.953 174.600 -0.099 0.000 1.097 261 S CA -0.483 57.639 58.200 -0.130 0.000 1.080 261 S CB 0.428 63.581 63.200 -0.079 0.000 0.991 261 S HN 0.784 nan 8.310 nan 0.000 0.471 262 A N 3.772 126.497 122.820 -0.158 0.000 2.354 262 A HA 0.724 5.044 4.320 -0.000 0.000 0.321 262 A C -0.948 176.798 177.584 0.269 0.000 1.125 262 A CA -0.721 51.360 52.037 0.073 0.000 0.799 262 A CB 0.364 19.392 19.000 0.048 0.000 1.293 262 A HN 0.942 nan 8.150 nan 0.000 0.452 263 H N 0.612 119.909 119.070 0.378 0.000 2.964 263 H HA 0.294 4.850 4.556 -0.000 0.000 0.328 263 H C 1.010 176.666 175.328 0.546 0.000 1.030 263 H CA 1.526 57.776 56.048 0.337 0.000 1.445 263 H CB 0.811 30.673 29.762 0.167 0.000 1.449 263 H HN 0.632 nan 8.280 nan 0.000 0.581 264 S N 2.369 118.427 115.700 0.597 0.000 2.617 264 S HA 0.406 4.876 4.470 -0.000 0.000 0.259 264 S C -0.313 174.619 174.600 0.554 0.000 1.301 264 S CA -0.683 57.887 58.200 0.617 0.000 0.984 264 S CB 0.301 63.857 63.200 0.594 0.000 0.954 264 S HN 0.459 nan 8.310 nan 0.000 0.572 265 L N 2.137 123.516 121.223 0.260 0.000 2.388 265 L HA 0.500 4.840 4.340 -0.000 0.000 0.264 265 L C -2.480 174.024 176.870 -0.610 0.000 0.998 265 L CA -2.525 52.206 54.840 -0.180 0.000 0.817 265 L CB 2.293 44.219 42.059 -0.222 0.000 1.338 265 L HN 0.480 nan 8.230 nan 0.000 0.414 266 P HA 0.122 nan 4.420 nan 0.000 0.269 266 P C 0.475 177.413 177.300 -0.603 0.000 1.209 266 P CA -0.393 61.897 63.100 -1.350 0.000 0.776 266 P CB 0.514 31.546 31.700 -1.113 0.000 0.876 267 M N 1.461 120.811 119.600 -0.416 0.000 2.279 267 M HA -0.116 4.363 4.480 -0.000 0.000 0.264 267 M C 1.810 177.986 176.300 -0.206 0.000 1.062 267 M CA 1.820 56.978 55.300 -0.236 0.000 1.099 267 M CB -1.854 30.661 32.600 -0.141 0.000 1.394 267 M HN 0.414 nan 8.290 nan 0.000 0.426 268 S N -0.503 115.061 115.700 -0.227 0.000 2.399 268 S HA -0.069 4.401 4.470 -0.000 0.000 0.231 268 S C 1.967 176.468 174.600 -0.165 0.000 1.022 268 S CA 1.249 59.348 58.200 -0.168 0.000 0.983 268 S CB -0.912 62.193 63.200 -0.159 0.000 0.803 268 S HN 0.286 nan 8.310 nan 0.000 0.480 269 V N 1.349 121.130 119.914 -0.221 0.000 2.407 269 V HA -0.044 4.076 4.120 -0.000 0.000 0.245 269 V C 2.638 178.647 176.094 -0.143 0.000 1.041 269 V CA 1.197 63.387 62.300 -0.184 0.000 1.040 269 V CB -0.618 31.064 31.823 -0.235 0.000 0.671 269 V HN 0.426 nan 8.190 nan 0.000 0.455 270 V N 0.994 120.809 119.914 -0.166 0.000 2.287 270 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 270 V C 2.201 178.241 176.094 -0.090 0.000 1.053 270 V CA 2.160 64.384 62.300 -0.127 0.000 1.027 270 V CB -0.795 30.931 31.823 -0.161 0.000 0.646 270 V HN 0.586 nan 8.190 nan 0.000 0.447 271 N N 0.557 119.200 118.700 -0.095 0.000 2.512 271 N HA -0.108 4.632 4.740 -0.000 0.000 0.183 271 N C 1.746 177.224 175.510 -0.054 0.000 1.073 271 N CA 0.849 53.858 53.050 -0.068 0.000 0.911 271 N CB -0.311 38.135 38.487 -0.068 0.000 0.964 271 N HN 0.678 nan 8.380 nan 0.000 0.447 272 R N -0.417 120.048 120.500 -0.058 0.000 2.310 272 R HA 0.216 4.556 4.340 -0.000 0.000 0.202 272 R C 0.601 176.885 176.300 -0.027 0.000 0.933 272 R CA 0.739 56.813 56.100 -0.042 0.000 1.054 272 R CB 0.070 30.342 30.300 -0.047 0.000 0.985 272 R HN -0.028 nan 8.270 nan 0.000 0.489 273 G N 1.378 110.162 108.800 -0.026 0.000 2.145 273 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.176 273 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.176 273 G C -0.740 174.167 174.900 0.011 0.000 1.013 273 G CA -0.079 45.016 45.100 -0.009 0.000 0.689 273 G HN 0.511 nan 8.290 nan 0.000 0.506 274 D N 0.219 120.625 120.400 0.009 0.000 2.458 274 D HA 0.413 5.053 4.640 -0.000 0.000 0.243 274 D C -0.151 176.209 176.300 0.099 0.000 1.146 274 D CA -0.851 53.181 54.000 0.053 0.000 0.877 274 D CB 1.071 41.881 40.800 0.018 0.000 1.176 274 D HN 0.116 nan 8.370 nan 0.000 0.461 275 P HA -0.111 nan 4.420 nan 0.000 0.223 275 P C 0.692 178.117 177.300 0.207 0.000 1.151 275 P CA 0.593 63.791 63.100 0.163 0.000 0.787 275 P CB 0.015 31.826 31.700 0.185 0.000 0.788 276 Y N 1.905 122.264 120.300 0.100 0.000 2.014 276 Y HA -0.232 4.318 4.550 -0.001 0.000 0.272 276 Y C -0.738 175.235 175.900 0.121 0.000 1.164 276 Y CA 2.536 60.695 58.100 0.097 0.000 1.114 276 Y CB -1.928 36.563 38.460 0.053 0.000 0.961 276 Y HN 0.060 nan 8.280 nan 0.000 0.489 277 P HA -0.247 nan 4.420 nan 0.000 0.216 277 P C 1.562 178.904 177.300 0.069 0.000 1.157 277 P CA 2.379 65.493 63.100 0.022 0.000 0.880 277 P CB -0.231 31.424 31.700 -0.076 0.000 0.791 278 Q N 0.196 120.023 119.800 0.045 0.000 2.079 278 Q HA -0.204 4.136 4.340 -0.000 0.000 0.200 278 Q C 1.959 177.969 176.000 0.016 0.000 0.974 278 Q CA 1.757 57.583 55.803 0.038 0.000 0.840 278 Q CB -0.390 28.369 28.738 0.036 0.000 0.898 278 Q HN 0.368 nan 8.270 nan 0.000 0.430 279 E N -0.526 119.679 120.200 0.007 0.000 2.072 279 E HA -0.106 4.243 4.350 -0.000 0.000 0.190 279 E C 2.161 178.717 176.600 -0.073 0.000 0.982 279 E CA 1.125 57.520 56.400 -0.008 0.000 0.803 279 E CB 0.145 29.870 29.700 0.040 0.000 0.755 279 E HN 0.140 nan 8.360 nan 0.000 0.453 280 V N 1.114 120.936 119.914 -0.153 0.000 2.343 280 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 280 V C 2.267 178.257 176.094 -0.175 0.000 1.051 280 V CA 1.831 64.005 62.300 -0.210 0.000 1.036 280 V CB -0.415 31.233 31.823 -0.291 0.000 0.654 280 V HN 0.200 nan 8.190 nan 0.000 0.451 281 S N -0.023 115.631 115.700 -0.076 0.000 2.400 281 S HA -0.187 4.282 4.470 -0.000 0.000 0.232 281 S C 2.159 176.691 174.600 -0.115 0.000 1.025 281 S CA 1.402 59.558 58.200 -0.073 0.000 0.993 281 S CB -0.420 62.799 63.200 0.031 0.000 0.808 281 S HN 0.671 nan 8.310 nan 0.000 0.478 282 A N 1.265 124.035 122.820 -0.083 0.000 1.898 282 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 282 A C 2.333 179.846 177.584 -0.119 0.000 1.181 282 A CA 1.899 53.894 52.037 -0.071 0.000 0.620 282 A CB -1.315 17.670 19.000 -0.024 0.000 0.819 282 A HN 0.470 nan 8.150 nan 0.000 0.442 283 T N -0.033 114.436 114.554 -0.141 0.000 2.684 283 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 283 T C 1.882 176.381 174.700 -0.336 0.000 1.036 283 T CA 1.680 63.680 62.100 -0.166 0.000 1.148 283 T CB -0.594 68.173 68.868 -0.168 0.000 0.863 283 T HN 0.139 nan 8.240 nan 0.000 0.436 284 V N 1.412 121.018 119.914 -0.514 0.000 2.282 284 V HA -0.251 3.869 4.120 -0.000 0.000 0.249 284 V C 2.691 178.337 176.094 -0.747 0.000 1.057 284 V CA 2.044 63.779 62.300 -0.941 0.000 1.032 284 V CB -0.727 30.509 31.823 -0.978 0.000 0.645 284 V HN 0.381 nan 8.190 nan 0.000 0.447 285 Q N 0.011 119.554 119.800 -0.427 0.000 2.084 285 Q HA -0.223 4.117 4.340 -0.000 0.000 0.202 285 Q C 2.149 178.004 176.000 -0.242 0.000 0.978 285 Q CA 1.846 57.485 55.803 -0.273 0.000 0.844 285 Q CB -0.263 28.417 28.738 -0.097 0.000 0.898 285 Q HN 0.445 nan 8.270 nan 0.000 0.426 286 K N -0.969 119.318 120.400 -0.188 0.000 2.097 286 K HA -0.054 4.265 4.320 -0.000 0.000 0.206 286 K C 1.803 178.315 176.600 -0.147 0.000 1.049 286 K CA 1.074 57.290 56.287 -0.119 0.000 0.933 286 K CB -0.411 32.062 32.500 -0.045 0.000 0.717 286 K HN 0.115 nan 8.250 nan 0.000 0.442 287 V N 0.532 120.329 119.914 -0.196 0.000 2.261 287 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 287 V C 2.241 178.212 176.094 -0.204 0.000 1.047 287 V CA 1.596 63.815 62.300 -0.135 0.000 1.015 287 V CB -0.408 31.343 31.823 -0.119 0.000 0.642 287 V HN 0.314 nan 8.190 nan 0.000 0.446 288 M N -0.360 119.017 119.600 -0.373 0.000 2.213 288 M HA -0.171 4.309 4.480 -0.000 0.000 0.263 288 M C 2.158 178.004 176.300 -0.756 0.000 1.062 288 M CA 1.599 56.596 55.300 -0.506 0.000 1.105 288 M CB -1.266 30.930 32.600 -0.674 0.000 1.385 288 M HN 0.558 nan 8.290 nan 0.000 0.417 289 E N 0.214 120.037 120.200 -0.628 0.000 2.077 289 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 289 E C 2.169 178.597 176.600 -0.286 0.000 0.989 289 E CA 1.347 57.441 56.400 -0.511 0.000 0.800 289 E CB 0.047 29.631 29.700 -0.194 0.000 0.746 289 E HN 0.261 nan 8.360 nan 0.000 0.452 290 R N 0.529 120.916 120.500 -0.189 0.000 2.081 290 R HA -0.047 4.293 4.340 -0.000 0.000 0.235 290 R C 2.148 178.390 176.300 -0.097 0.000 1.131 290 R CA 1.226 57.268 56.100 -0.096 0.000 0.960 290 R CB -0.359 29.914 30.300 -0.046 0.000 0.856 290 R HN 0.251 nan 8.270 nan 0.000 0.436 291 L N 0.927 122.068 121.223 -0.137 0.000 2.650 291 L HA 0.088 4.428 4.340 -0.000 0.000 0.235 291 L C -0.023 176.787 176.870 -0.101 0.000 1.149 291 L CA 0.450 55.232 54.840 -0.096 0.000 0.887 291 L CB -0.420 41.590 42.059 -0.081 0.000 1.021 291 L HN 0.338 nan 8.230 nan 0.000 0.441 292 E N -1.040 119.067 120.200 -0.154 0.000 2.440 292 E HA -0.293 4.057 4.350 -0.000 0.000 0.246 292 E C -0.611 176.034 176.600 0.075 0.000 1.165 292 E CA 0.310 56.686 56.400 -0.041 0.000 0.726 292 E CB -1.590 28.130 29.700 0.034 0.000 1.271 292 E HN 0.465 nan 8.360 nan 0.000 0.397 293 Y N -3.640 116.680 120.300 0.033 0.000 3.225 293 Y HA -0.394 4.156 4.550 -0.000 0.000 0.211 293 Y C 2.090 178.022 175.900 0.053 0.000 1.223 293 Y CA 0.605 58.743 58.100 0.063 0.000 1.284 293 Y CB -2.801 35.704 38.460 0.074 0.000 1.367 293 Y HN 0.669 nan 8.280 nan 0.000 0.566 294 C N -2.613 116.748 119.300 0.102 0.000 2.419 294 C HA 0.030 4.490 4.460 -0.000 0.000 0.281 294 C C 1.093 176.120 174.990 0.061 0.000 1.336 294 C CA 0.811 59.869 59.018 0.067 0.000 1.770 294 C CB -0.825 26.927 27.740 0.020 0.000 1.929 294 C HN 0.628 nan 8.230 nan 0.000 0.509 295 N N 0.254 119.002 118.700 0.081 0.000 2.405 295 N HA 0.647 5.387 4.740 -0.000 0.000 0.285 295 N C -2.932 172.667 175.510 0.148 0.000 1.262 295 N CA -1.138 51.949 53.050 0.062 0.000 0.773 295 N CB 1.439 39.918 38.487 -0.014 0.000 1.490 295 N HN 0.158 nan 8.380 nan 0.000 0.486 296 P HA 0.213 nan 4.420 nan 0.000 0.276 296 P C -1.540 175.861 177.300 0.168 0.000 1.244 296 P CA 0.020 63.180 63.100 0.101 0.000 0.801 296 P CB 0.607 32.310 31.700 0.005 0.000 1.006 297 Y N -1.469 118.873 120.300 0.070 0.000 2.705 297 Y HA 0.812 5.362 4.550 -0.000 0.000 0.332 297 Y C -1.135 174.823 175.900 0.096 0.000 1.221 297 Y CA -1.271 56.891 58.100 0.103 0.000 1.059 297 Y CB 1.240 39.868 38.460 0.279 0.000 1.298 297 Y HN 0.166 nan 8.280 nan 0.000 0.459 298 R N 1.422 122.064 120.500 0.237 0.000 2.643 298 R HA 0.469 4.809 4.340 -0.000 0.000 0.269 298 R C -2.292 174.152 176.300 0.240 0.000 1.037 298 R CA -0.970 55.193 56.100 0.105 0.000 0.894 298 R CB 2.306 32.604 30.300 -0.002 0.000 1.238 298 R HN 0.886 nan 8.270 nan 0.000 0.459 299 L N 3.290 124.577 121.223 0.107 0.000 2.265 299 L HA 0.559 4.899 4.340 -0.000 0.000 0.289 299 L C -0.527 176.164 176.870 -0.298 0.000 1.033 299 L CA -0.511 54.269 54.840 -0.100 0.000 0.814 299 L CB 1.239 43.194 42.059 -0.175 0.000 1.203 299 L HN 0.440 nan 8.230 nan 0.000 0.423 300 V N 1.724 121.384 119.914 -0.423 0.000 3.103 300 V HA 0.766 4.886 4.120 -0.000 0.000 0.318 300 V C -1.289 174.385 176.094 -0.701 0.000 1.114 300 V CA -0.833 61.232 62.300 -0.392 0.000 1.020 300 V CB 1.680 33.442 31.823 -0.101 0.000 1.085 300 V HN 0.777 nan 8.190 nan 0.000 0.446 301 W N 1.109 122.457 121.300 0.081 0.000 2.656 301 W HA 0.776 5.437 4.660 0.000 0.000 0.327 301 W C -0.063 176.486 176.519 0.051 0.000 1.041 301 W CA -0.404 57.000 57.345 0.098 0.000 1.229 301 W CB 1.453 31.007 29.460 0.156 0.000 1.397 301 W HN 0.911 nan 8.180 nan 0.000 0.479 302 Q N -0.074 119.832 119.800 0.178 0.000 2.576 302 Q HA 0.675 5.014 4.340 -0.000 0.000 0.249 302 Q C 0.429 176.425 176.000 -0.006 0.000 1.041 302 Q CA -0.716 55.108 55.803 0.035 0.000 0.928 302 Q CB 1.363 30.060 28.738 -0.068 0.000 1.302 302 Q HN 0.413 nan 8.270 nan 0.000 0.504 303 S N -0.799 114.855 115.700 -0.076 0.000 3.402 303 S HA -0.194 4.276 4.470 -0.000 0.000 0.329 303 S C -0.626 173.822 174.600 -0.252 0.000 1.194 303 S CA 1.379 59.517 58.200 -0.103 0.000 0.951 303 S CB -1.668 61.536 63.200 0.008 0.000 0.975 303 S HN 0.573 nan 8.310 nan 0.000 0.574 304 K N 1.354 121.541 120.400 -0.354 0.000 2.491 304 K HA 0.190 4.509 4.320 -0.000 0.000 0.279 304 K C 0.379 176.474 176.600 -0.842 0.000 1.026 304 K CA 0.413 56.186 56.287 -0.858 0.000 1.070 304 K CB 0.140 32.297 32.500 -0.572 0.000 0.887 304 K HN 0.332 nan 8.250 nan 0.000 0.481 305 V N -0.494 118.725 119.914 -1.159 0.000 2.409 305 V HA 0.865 4.985 4.120 -0.000 0.000 0.291 305 V C 0.316 176.254 176.094 -0.260 0.000 1.020 305 V CA -0.001 61.999 62.300 -0.501 0.000 0.848 305 V CB 0.793 32.480 31.823 -0.227 0.000 0.990 305 V HN 1.051 nan 8.190 nan 0.000 0.430 306 G N 5.060 113.790 108.800 -0.117 0.000 2.434 306 G HA2 0.041 4.001 3.960 -0.000 0.000 0.671 306 G HA3 0.041 4.001 3.960 -0.000 0.000 0.671 306 G C -1.722 173.208 174.900 0.049 0.000 1.280 306 G CA -0.077 45.044 45.100 0.035 0.000 0.975 306 G HN 0.823 nan 8.290 nan 0.000 0.510 307 P HA 0.251 nan 4.420 nan 0.000 0.245 307 P C 0.782 178.160 177.300 0.131 0.000 1.199 307 P CA 0.242 63.392 63.100 0.084 0.000 0.807 307 P CB 0.190 31.924 31.700 0.057 0.000 1.002 308 M N 1.074 120.794 119.600 0.200 0.000 2.232 308 M HA 0.260 4.740 4.480 -0.000 0.000 0.321 308 M C -2.223 174.251 176.300 0.291 0.000 1.101 308 M CA -2.400 53.015 55.300 0.191 0.000 1.181 308 M CB -1.085 31.605 32.600 0.149 0.000 1.432 308 M HN -0.213 nan 8.290 nan 0.000 0.457 309 P HA 0.147 nan 4.420 nan 0.000 0.276 309 P C -1.338 176.043 177.300 0.134 0.000 1.235 309 P CA 0.089 63.282 63.100 0.155 0.000 0.772 309 P CB 0.367 32.095 31.700 0.047 0.000 0.871 310 W N 2.564 123.853 121.300 -0.019 0.000 2.799 310 W HA 0.443 5.103 4.660 -0.000 0.000 0.349 310 W C -0.459 176.024 176.519 -0.060 0.000 1.100 310 W CA -0.824 56.500 57.345 -0.035 0.000 1.174 310 W CB 0.717 30.174 29.460 -0.004 0.000 1.427 310 W HN 0.168 nan 8.180 nan 0.000 0.547 311 L N 2.904 124.166 121.223 0.065 0.000 2.513 311 L HA 0.487 4.826 4.340 -0.000 0.000 0.272 311 L C 0.314 177.171 176.870 -0.021 0.000 1.187 311 L CA 0.841 55.599 54.840 -0.136 0.000 0.895 311 L CB -0.589 41.167 42.059 -0.504 0.000 1.147 311 L HN 0.457 nan 8.230 nan 0.000 0.483 312 G N 4.591 113.431 108.800 0.066 0.000 2.820 312 G HA2 0.655 4.615 3.960 -0.000 0.000 0.291 312 G HA3 0.655 4.615 3.960 -0.000 0.000 0.291 312 G C -2.862 172.258 174.900 0.367 0.000 1.323 312 G CA -1.396 43.847 45.100 0.237 0.000 1.055 312 G HN 0.561 nan 8.290 nan 0.000 0.520 313 P HA 0.119 nan 4.420 nan 0.000 0.268 313 P C -0.287 177.170 177.300 0.262 0.000 1.205 313 P CA -0.187 63.053 63.100 0.233 0.000 0.771 313 P CB 0.701 32.492 31.700 0.152 0.000 0.858 314 Q N 1.345 121.249 119.800 0.174 0.000 2.373 314 Q HA 0.069 4.408 4.340 -0.000 0.000 0.255 314 Q C 0.559 176.614 176.000 0.093 0.000 0.980 314 Q CA 0.140 56.028 55.803 0.143 0.000 0.882 314 Q CB 0.557 29.345 28.738 0.083 0.000 1.249 314 Q HN 0.418 nan 8.270 nan 0.000 0.438 315 T N 3.076 117.671 114.554 0.068 0.000 2.708 315 T HA -0.139 4.210 4.350 -0.000 0.000 0.266 315 T C 0.807 175.533 174.700 0.044 0.000 1.037 315 T CA 1.506 63.623 62.100 0.029 0.000 1.146 315 T CB -0.116 68.754 68.868 0.003 0.000 0.865 315 T HN 0.619 nan 8.240 nan 0.000 0.435 316 D N 1.578 122.017 120.400 0.065 0.000 2.092 316 D HA -0.140 4.500 4.640 -0.000 0.000 0.193 316 D C 2.307 178.701 176.300 0.157 0.000 0.994 316 D CA 1.509 55.604 54.000 0.158 0.000 0.828 316 D CB -0.432 40.406 40.800 0.062 0.000 0.963 316 D HN 0.717 nan 8.370 nan 0.000 0.450 317 E N 0.708 120.962 120.200 0.090 0.000 2.204 317 E HA -0.099 4.250 4.350 -0.000 0.000 0.195 317 E C 1.904 178.517 176.600 0.021 0.000 0.990 317 E CA 1.067 57.507 56.400 0.066 0.000 0.821 317 E CB -0.131 29.603 29.700 0.056 0.000 0.750 317 E HN -0.028 nan 8.360 nan 0.000 0.477 318 S N 0.882 116.591 115.700 0.015 0.000 2.387 318 S HA -0.007 4.463 4.470 -0.000 0.000 0.226 318 S C 1.957 176.520 174.600 -0.061 0.000 1.026 318 S CA 0.834 59.028 58.200 -0.011 0.000 0.972 318 S CB -0.178 63.023 63.200 0.002 0.000 0.814 318 S HN 0.259 nan 8.310 nan 0.000 0.477 319 I N 1.504 122.015 120.570 -0.098 0.000 2.179 319 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 319 I C 2.545 178.486 176.117 -0.294 0.000 1.088 319 I CA 1.244 62.425 61.300 -0.198 0.000 1.357 319 I CB -0.284 37.561 38.000 -0.259 0.000 1.051 319 I HN 0.249 nan 8.210 nan 0.000 0.409 320 K N 1.168 121.356 120.400 -0.354 0.000 2.026 320 K HA -0.156 4.163 4.320 -0.000 0.000 0.208 320 K C 2.139 178.665 176.600 -0.124 0.000 1.048 320 K CA 1.670 57.784 56.287 -0.288 0.000 0.929 320 K CB -0.420 32.013 32.500 -0.112 0.000 0.713 320 K HN 0.355 nan 8.250 nan 0.000 0.439 321 G N 1.506 110.263 108.800 -0.073 0.000 2.446 321 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 321 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 321 G C 1.511 176.382 174.900 -0.049 0.000 1.168 321 G CA 0.940 46.016 45.100 -0.039 0.000 0.771 321 G HN 0.241 nan 8.290 nan 0.000 0.551 322 L N -0.287 120.897 121.223 -0.064 0.000 2.083 322 L HA -0.121 4.218 4.340 -0.000 0.000 0.209 322 L C 2.981 179.816 176.870 -0.060 0.000 1.083 322 L CA 0.878 55.683 54.840 -0.059 0.000 0.752 322 L CB -0.507 41.513 42.059 -0.065 0.000 0.899 322 L HN 0.381 nan 8.230 nan 0.000 0.433 323 C N 0.416 119.666 119.300 -0.083 0.000 2.440 323 C HA -0.116 4.344 4.460 -0.000 0.000 0.278 323 C C 2.557 177.520 174.990 -0.044 0.000 1.295 323 C CA 0.755 59.731 59.018 -0.070 0.000 1.738 323 C CB -0.678 26.999 27.740 -0.105 0.000 1.987 323 C HN 0.497 nan 8.230 nan 0.000 0.492 324 E N -0.336 119.839 120.200 -0.041 0.000 2.338 324 E HA -0.117 4.232 4.350 -0.000 0.000 0.197 324 E C 1.637 178.227 176.600 -0.017 0.000 1.007 324 E CA 0.654 57.041 56.400 -0.021 0.000 0.849 324 E CB -0.036 29.656 29.700 -0.013 0.000 0.774 324 E HN 0.630 nan 8.360 nan 0.000 0.506 325 R N -0.595 119.891 120.500 -0.023 0.000 2.507 325 R HA 0.157 4.497 4.340 -0.000 0.000 0.298 325 R C 0.755 177.043 176.300 -0.020 0.000 0.999 325 R CA 0.390 56.479 56.100 -0.019 0.000 1.082 325 R CB 0.987 31.274 30.300 -0.021 0.000 1.246 325 R HN 0.207 nan 8.270 nan 0.000 0.553 326 G N 1.288 110.076 108.800 -0.020 0.000 2.195 326 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.246 326 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.246 326 G C -0.011 174.878 174.900 -0.019 0.000 0.984 326 G CA -0.456 44.634 45.100 -0.016 0.000 0.633 326 G HN 0.113 nan 8.290 nan 0.000 0.525 327 R N 0.833 121.317 120.500 -0.026 0.000 2.308 327 R HA 0.394 4.734 4.340 -0.000 0.000 0.325 327 R C 1.028 177.314 176.300 -0.024 0.000 1.161 327 R CA -0.158 55.925 56.100 -0.028 0.000 1.022 327 R CB 0.529 30.806 30.300 -0.038 0.000 1.091 327 R HN 0.469 nan 8.270 nan 0.000 0.497 328 K N 0.967 121.363 120.400 -0.007 0.000 2.393 328 K HA 0.069 4.388 4.320 -0.000 0.000 0.193 328 K C -0.296 176.330 176.600 0.044 0.000 1.026 328 K CA 0.427 56.719 56.287 0.009 0.000 1.064 328 K CB 0.310 32.819 32.500 0.015 0.000 0.833 328 K HN 0.337 nan 8.250 nan 0.000 0.521 329 N N 1.067 119.794 118.700 0.046 0.000 2.442 329 N HA 0.361 5.101 4.740 -0.000 0.000 0.274 329 N C -1.338 174.192 175.510 0.033 0.000 1.002 329 N CA -0.312 52.811 53.050 0.121 0.000 0.910 329 N CB 1.646 40.201 38.487 0.115 0.000 1.244 329 N HN -0.055 nan 8.380 nan 0.000 0.492 330 I N 1.828 122.478 120.570 0.132 0.000 2.498 330 I HA 0.363 4.533 4.170 -0.000 0.000 0.290 330 I C -1.239 174.963 176.117 0.143 0.000 1.032 330 I CA -1.039 60.286 61.300 0.042 0.000 1.073 330 I CB 1.996 40.002 38.000 0.009 0.000 1.251 330 I HN 0.247 nan 8.210 nan 0.000 0.426 331 L N 7.674 128.896 121.223 -0.002 0.000 2.318 331 L HA 0.519 4.859 4.340 -0.000 0.000 0.277 331 L C -1.017 175.810 176.870 -0.072 0.000 1.008 331 L CA -0.156 54.712 54.840 0.046 0.000 0.846 331 L CB 0.967 42.982 42.059 -0.074 0.000 1.220 331 L HN 0.444 nan 8.230 nan 0.000 0.423 332 L N 5.591 126.795 121.223 -0.032 0.000 2.349 332 L HA 0.499 4.839 4.340 -0.000 0.000 0.275 332 L C -0.539 176.265 176.870 -0.111 0.000 1.115 332 L CA -0.554 54.236 54.840 -0.083 0.000 0.820 332 L CB 1.369 43.404 42.059 -0.040 0.000 1.135 332 L HN 0.343 nan 8.230 nan 0.000 0.445 333 V N 4.172 123.975 119.914 -0.185 0.000 2.407 333 V HA 0.288 4.407 4.120 -0.000 0.000 0.291 333 V C -2.298 173.767 176.094 -0.048 0.000 1.018 333 V CA -1.667 60.535 62.300 -0.164 0.000 0.842 333 V CB 1.733 33.299 31.823 -0.429 0.000 0.996 333 V HN 0.591 nan 8.190 nan 0.000 0.426 334 P HA 0.232 nan 4.420 nan 0.000 0.263 334 P C 0.515 177.911 177.300 0.160 0.000 1.601 334 P CA 0.048 63.265 63.100 0.194 0.000 1.161 334 P CB 0.413 32.310 31.700 0.328 0.000 1.730 335 I N 2.195 122.768 120.570 0.004 0.000 3.251 335 I HA 0.077 4.246 4.170 -0.000 0.000 0.277 335 I C 1.333 177.427 176.117 -0.038 0.000 1.268 335 I CA 0.657 61.813 61.300 -0.239 0.000 1.449 335 I CB -0.072 37.791 38.000 -0.227 0.000 1.083 335 I HN 0.206 nan 8.210 nan 0.000 0.464 336 A N -1.095 121.819 122.820 0.157 0.000 2.585 336 A HA 0.359 4.679 4.320 -0.000 0.000 0.266 336 A C -0.132 177.699 177.584 0.412 0.000 1.178 336 A CA -0.235 51.961 52.037 0.265 0.000 0.966 336 A CB -0.101 19.094 19.000 0.326 0.000 1.170 336 A HN 0.188 nan 8.150 nan 0.000 0.558 337 F N 0.741 120.780 119.950 0.147 0.000 2.915 337 F HA 0.286 4.813 4.527 -0.000 0.000 0.350 337 F C 1.216 177.037 175.800 0.036 0.000 1.248 337 F CA -0.035 57.989 58.000 0.040 0.000 1.084 337 F CB 1.351 40.286 39.000 -0.109 0.000 1.391 337 F HN 0.057 nan 8.300 nan 0.000 0.548 338 T N -0.416 113.936 114.554 -0.336 0.000 3.155 338 T HA 0.125 4.475 4.350 -0.000 0.000 0.264 338 T C 0.688 175.188 174.700 -0.333 0.000 1.160 338 T CA 0.659 62.556 62.100 -0.339 0.000 1.075 338 T CB -0.213 68.407 68.868 -0.414 0.000 0.921 338 T HN 0.302 nan 8.240 nan 0.000 0.533 339 S N 0.897 116.417 115.700 -0.300 0.000 2.607 339 S HA 0.433 4.903 4.470 -0.000 0.000 0.303 339 S C -0.613 174.193 174.600 0.344 0.000 1.086 339 S CA -0.883 57.285 58.200 -0.053 0.000 0.995 339 S CB 1.329 64.513 63.200 -0.028 0.000 1.084 339 S HN 0.342 nan 8.310 nan 0.000 0.507 340 D N 2.565 123.139 120.400 0.291 0.000 2.423 340 D HA 0.221 4.861 4.640 -0.000 0.000 0.238 340 D C 0.223 176.797 176.300 0.456 0.000 1.142 340 D CA 0.778 54.962 54.000 0.307 0.000 0.884 340 D CB 0.315 41.248 40.800 0.220 0.000 1.199 340 D HN 0.681 nan 8.370 nan 0.000 0.438 341 H N -1.217 117.977 119.070 0.206 0.000 2.928 341 H HA 0.369 4.925 4.556 -0.000 0.000 0.285 341 H C -0.102 175.237 175.328 0.017 0.000 1.438 341 H CA -0.944 55.190 56.048 0.143 0.000 1.176 341 H CB -0.042 29.825 29.762 0.175 0.000 1.864 341 H HN 0.184 nan 8.280 nan 0.000 0.567 342 I N 1.836 122.397 120.570 -0.016 0.000 2.752 342 I HA -0.078 4.092 4.170 -0.000 0.000 0.289 342 I C 0.892 176.929 176.117 -0.133 0.000 1.197 342 I CA 0.725 61.938 61.300 -0.145 0.000 1.432 342 I CB 0.225 38.115 38.000 -0.185 0.000 1.359 342 I HN 0.383 nan 8.210 nan 0.000 0.571 343 E N 3.998 124.107 120.200 -0.151 0.000 2.602 343 E HA 0.288 4.638 4.350 -0.000 0.000 0.255 343 E C 0.080 176.621 176.600 -0.099 0.000 1.268 343 E CA -0.637 55.680 56.400 -0.138 0.000 1.007 343 E CB 0.671 30.302 29.700 -0.116 0.000 1.208 343 E HN 0.668 nan 8.360 nan 0.000 0.584 344 T N -1.567 112.941 114.554 -0.077 0.000 2.881 344 T HA 0.123 4.472 4.350 -0.000 0.000 0.278 344 T C 1.074 175.722 174.700 -0.086 0.000 0.982 344 T CA -0.788 61.271 62.100 -0.068 0.000 0.989 344 T CB 0.810 69.662 68.868 -0.027 0.000 1.058 344 T HN 0.347 nan 8.240 nan 0.000 0.529 345 L N 0.537 121.668 121.223 -0.153 0.000 1.997 345 L HA -0.105 4.234 4.340 -0.000 0.000 0.216 345 L C 2.232 178.923 176.870 -0.298 0.000 1.074 345 L CA 1.926 56.585 54.840 -0.301 0.000 0.763 345 L CB -1.268 40.456 42.059 -0.558 0.000 0.890 345 L HN 0.824 nan 8.230 nan 0.000 0.434 346 Y N -0.407 119.847 120.300 -0.078 0.000 2.639 346 Y HA -0.103 4.447 4.550 -0.001 0.000 0.297 346 Y C 2.278 178.170 175.900 -0.014 0.000 1.151 346 Y CA 0.981 59.068 58.100 -0.021 0.000 1.335 346 Y CB -0.154 38.294 38.460 -0.020 0.000 0.994 346 Y HN 0.426 nan 8.280 nan 0.000 0.548 347 E N -0.810 119.425 120.200 0.058 0.000 2.251 347 E HA 0.039 4.389 4.350 -0.000 0.000 0.194 347 E C 1.624 178.221 176.600 -0.005 0.000 0.964 347 E CA 0.457 56.871 56.400 0.024 0.000 0.868 347 E CB 0.142 29.838 29.700 -0.007 0.000 0.828 347 E HN 0.428 nan 8.360 nan 0.000 0.481 348 L N 0.357 121.563 121.223 -0.027 0.000 2.316 348 L HA 0.135 4.474 4.340 -0.000 0.000 0.207 348 L C 1.003 177.864 176.870 -0.015 0.000 1.070 348 L CA 0.160 54.982 54.840 -0.030 0.000 0.820 348 L CB 0.324 42.353 42.059 -0.050 0.000 0.992 348 L HN -0.028 nan 8.230 nan 0.000 0.466 349 D N 1.294 121.686 120.400 -0.014 0.000 2.352 349 D HA 0.086 4.726 4.640 -0.000 0.000 0.245 349 D C 1.168 177.493 176.300 0.042 0.000 1.224 349 D CA -0.052 53.968 54.000 0.033 0.000 0.879 349 D CB 1.332 42.208 40.800 0.126 0.000 1.057 349 D HN -0.005 nan 8.370 nan 0.000 0.491 350 I N 2.883 123.466 120.570 0.021 0.000 2.286 350 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 350 I C 2.087 178.210 176.117 0.010 0.000 1.115 350 I CA 0.912 62.222 61.300 0.017 0.000 1.392 350 I CB -0.563 37.437 38.000 0.001 0.000 1.065 350 I HN 0.458 nan 8.210 nan 0.000 0.418 351 E N 0.420 120.605 120.200 -0.024 0.000 2.031 351 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 351 E C 2.316 178.851 176.600 -0.109 0.000 0.994 351 E CA 1.439 57.781 56.400 -0.096 0.000 0.800 351 E CB -0.457 29.132 29.700 -0.186 0.000 0.752 351 E HN 0.472 nan 8.360 nan 0.000 0.447 352 Y N 1.656 121.909 120.300 -0.078 0.000 2.181 352 Y HA -0.215 4.335 4.550 -0.000 0.000 0.288 352 Y C 2.868 178.800 175.900 0.053 0.000 1.146 352 Y CA 1.715 59.750 58.100 -0.109 0.000 1.164 352 Y CB -0.539 37.682 38.460 -0.398 0.000 0.982 352 Y HN 0.092 nan 8.280 nan 0.000 0.515 353 S N -0.584 115.251 115.700 0.225 0.000 2.383 353 S HA -0.277 4.193 4.470 -0.000 0.000 0.227 353 S C 1.982 176.681 174.600 0.166 0.000 1.026 353 S CA 1.369 59.734 58.200 0.274 0.000 0.981 353 S CB -0.629 62.679 63.200 0.181 0.000 0.818 353 S HN 0.595 nan 8.310 nan 0.000 0.472 354 Q N 0.729 120.585 119.800 0.094 0.000 2.079 354 Q HA -0.065 4.275 4.340 -0.000 0.000 0.200 354 Q C 2.129 178.161 176.000 0.055 0.000 0.974 354 Q CA 1.676 57.510 55.803 0.052 0.000 0.840 354 Q CB -0.276 28.472 28.738 0.017 0.000 0.898 354 Q HN 0.525 nan 8.270 nan 0.000 0.430 355 V N 1.029 120.979 119.914 0.061 0.000 2.295 355 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 355 V C 2.299 178.449 176.094 0.093 0.000 1.049 355 V CA 1.508 63.843 62.300 0.057 0.000 1.024 355 V CB -0.640 31.208 31.823 0.042 0.000 0.648 355 V HN 0.415 nan 8.190 nan 0.000 0.447 356 L N 0.838 122.158 121.223 0.163 0.000 2.081 356 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 356 L C 2.389 179.294 176.870 0.058 0.000 1.080 356 L CA 2.461 57.378 54.840 0.129 0.000 0.754 356 L CB -0.816 41.340 42.059 0.161 0.000 0.893 356 L HN 0.244 nan 8.230 nan 0.000 0.433 357 A N -1.044 121.812 122.820 0.060 0.000 1.897 357 A HA -0.173 4.147 4.320 -0.000 0.000 0.215 357 A C 2.329 179.928 177.584 0.025 0.000 1.181 357 A CA 1.600 53.657 52.037 0.034 0.000 0.620 357 A CB -0.435 18.585 19.000 0.033 0.000 0.821 357 A HN 0.466 nan 8.150 nan 0.000 0.443 358 K N -0.326 120.090 120.400 0.027 0.000 2.097 358 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 358 K C 1.865 178.475 176.600 0.017 0.000 1.049 358 K CA 1.664 57.962 56.287 0.018 0.000 0.933 358 K CB -0.089 32.420 32.500 0.015 0.000 0.717 358 K HN 0.653 nan 8.250 nan 0.000 0.442 359 E N -0.572 119.642 120.200 0.023 0.000 2.099 359 E HA -0.043 4.307 4.350 -0.000 0.000 0.191 359 E C 1.913 178.521 176.600 0.013 0.000 0.962 359 E CA 0.805 57.216 56.400 0.019 0.000 0.826 359 E CB 0.231 29.948 29.700 0.028 0.000 0.788 359 E HN 0.270 nan 8.360 nan 0.000 0.461 360 C N -0.104 119.202 119.300 0.011 0.000 2.865 360 C HA 0.356 4.816 4.460 -0.000 0.000 0.280 360 C C 1.508 176.497 174.990 -0.002 0.000 1.255 360 C CA 0.068 59.086 59.018 -0.001 0.000 1.705 360 C CB -0.233 27.497 27.740 -0.016 0.000 2.080 360 C HN 0.658 nan 8.230 nan 0.000 0.591 361 G N 1.471 110.274 108.800 0.004 0.000 2.225 361 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.264 361 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.264 361 G C 0.100 175.003 174.900 0.004 0.000 1.060 361 G CA 0.412 45.516 45.100 0.005 0.000 0.833 361 G HN 0.624 nan 8.290 nan 0.000 0.498 362 V N -0.382 119.533 119.914 0.001 0.000 2.617 362 V HA 0.229 4.348 4.120 -0.000 0.000 0.304 362 V C 1.364 177.466 176.094 0.014 0.000 1.040 362 V CA 1.666 63.966 62.300 0.000 0.000 1.149 362 V CB 0.745 32.560 31.823 -0.013 0.000 0.914 362 V HN 0.614 nan 8.190 nan 0.000 0.487 363 E N 4.299 124.515 120.200 0.026 0.000 2.110 363 E HA 0.170 4.520 4.350 -0.000 0.000 0.193 363 E C -0.078 176.540 176.600 0.030 0.000 0.950 363 E CA 0.490 56.908 56.400 0.031 0.000 0.840 363 E CB 0.314 30.041 29.700 0.045 0.000 0.809 363 E HN 0.837 nan 8.360 nan 0.000 0.465 364 N N 0.264 119.006 118.700 0.069 0.000 2.454 364 N HA 0.366 5.105 4.740 -0.000 0.000 0.291 364 N C -1.481 174.101 175.510 0.121 0.000 1.079 364 N CA -0.213 52.861 53.050 0.040 0.000 0.893 364 N CB 2.407 40.884 38.487 -0.016 0.000 1.512 364 N HN -0.076 nan 8.380 nan 0.000 0.497 365 I N 2.291 122.879 120.570 0.031 0.000 2.466 365 I HA 0.399 4.568 4.170 -0.000 0.000 0.279 365 I C -0.312 175.811 176.117 0.011 0.000 1.033 365 I CA -0.487 60.853 61.300 0.066 0.000 1.123 365 I CB 0.818 38.839 38.000 0.035 0.000 1.237 365 I HN 0.303 nan 8.210 nan 0.000 0.460 366 R N 4.601 125.143 120.500 0.071 0.000 2.828 366 R HA 0.694 5.034 4.340 -0.000 0.000 0.264 366 R C -0.477 175.861 176.300 0.063 0.000 1.022 366 R CA -1.032 55.067 56.100 -0.002 0.000 1.021 366 R CB 2.666 32.886 30.300 -0.133 0.000 1.163 366 R HN 0.468 nan 8.270 nan 0.000 0.494 367 R N 0.753 121.264 120.500 0.019 0.000 2.480 367 R HA 0.470 4.809 4.340 -0.000 0.000 0.306 367 R C -1.035 175.283 176.300 0.031 0.000 0.958 367 R CA -0.419 55.690 56.100 0.015 0.000 0.861 367 R CB 1.798 32.088 30.300 -0.017 0.000 1.171 367 R HN 0.781 nan 8.270 nan 0.000 0.445 368 A N 3.711 126.559 122.820 0.048 0.000 2.462 368 A HA 0.123 4.443 4.320 -0.000 0.000 0.243 368 A C 0.025 177.656 177.584 0.078 0.000 1.076 368 A CA -0.324 51.761 52.037 0.079 0.000 0.773 368 A CB 0.177 19.242 19.000 0.108 0.000 1.010 368 A HN 0.870 nan 8.150 nan 0.000 0.493 369 E N 2.081 122.307 120.200 0.044 0.000 2.390 369 E HA 0.327 4.677 4.350 -0.000 0.000 0.261 369 E C -0.406 176.281 176.600 0.145 0.000 1.076 369 E CA -0.403 56.008 56.400 0.018 0.000 0.905 369 E CB 0.373 30.004 29.700 -0.114 0.000 0.984 369 E HN 0.404 nan 8.360 nan 0.000 0.427 370 S N 1.539 117.260 115.700 0.035 0.000 2.579 370 S HA 0.037 4.507 4.470 -0.000 0.000 0.275 370 S C 1.190 175.700 174.600 -0.149 0.000 1.345 370 S CA -0.612 57.565 58.200 -0.037 0.000 1.031 370 S CB 0.400 63.547 63.200 -0.088 0.000 0.892 370 S HN 0.476 nan 8.310 nan 0.000 0.529 371 L N 2.108 123.080 121.223 -0.417 0.000 2.642 371 L HA -0.132 4.208 4.340 -0.000 0.000 0.236 371 L C 1.700 178.169 176.870 -0.667 0.000 1.169 371 L CA 0.011 54.420 54.840 -0.717 0.000 0.851 371 L CB -1.209 40.035 42.059 -1.357 0.000 0.968 371 L HN 0.595 nan 8.230 nan 0.000 0.453 372 N N 1.876 120.153 118.700 -0.706 0.000 1.528 372 N HA -0.272 4.468 4.740 -0.000 0.000 0.120 372 N C 1.456 176.398 175.510 -0.946 0.000 0.470 372 N CA 2.460 54.767 53.050 -1.238 0.000 0.790 372 N CB -0.795 36.511 38.487 -1.967 0.000 0.692 372 N HN 0.459 nan 8.380 nan 0.000 1.361 373 G N -0.043 108.272 108.800 -0.808 0.000 3.651 373 G HA2 0.066 4.026 3.960 -0.000 0.000 0.279 373 G HA3 0.066 4.026 3.960 -0.000 0.000 0.279 373 G C 0.107 175.012 174.900 0.008 0.000 1.024 373 G CA -0.392 44.619 45.100 -0.148 0.000 0.813 373 G HN 0.456 nan 8.290 nan 0.000 0.518 374 N N 1.319 120.003 118.700 -0.026 0.000 2.414 374 N HA 0.068 4.808 4.740 -0.000 0.000 0.268 374 N C -1.232 174.335 175.510 0.095 0.000 1.286 374 N CA -1.094 51.990 53.050 0.058 0.000 0.896 374 N CB 1.520 40.053 38.487 0.077 0.000 1.093 374 N HN -0.109 nan 8.380 nan 0.000 0.480 375 P HA -0.197 nan 4.420 nan 0.000 0.217 375 P C 1.251 178.581 177.300 0.050 0.000 1.148 375 P CA 0.677 63.811 63.100 0.056 0.000 0.834 375 P CB 0.169 31.894 31.700 0.042 0.000 0.783 376 L N -2.107 119.151 121.223 0.058 0.000 2.362 376 L HA -0.049 4.291 4.340 -0.000 0.000 0.219 376 L C 1.980 178.903 176.870 0.088 0.000 1.134 376 L CA 1.396 56.264 54.840 0.046 0.000 0.807 376 L CB -1.096 40.983 42.059 0.033 0.000 0.927 376 L HN -0.091 nan 8.230 nan 0.000 0.447 377 F N -1.343 118.559 119.950 -0.080 0.000 2.219 377 F HA -0.139 4.388 4.527 -0.000 0.000 0.294 377 F C 2.365 178.116 175.800 -0.081 0.000 1.086 377 F CA 1.045 58.987 58.000 -0.097 0.000 1.330 377 F CB 0.103 39.020 39.000 -0.138 0.000 1.047 377 F HN 0.016 nan 8.300 nan 0.000 0.495 378 S N 0.475 116.109 115.700 -0.109 0.000 2.382 378 S HA -0.241 4.229 4.470 -0.000 0.000 0.228 378 S C 1.912 176.399 174.600 -0.189 0.000 1.027 378 S CA 1.458 59.537 58.200 -0.202 0.000 0.991 378 S CB -0.378 62.769 63.200 -0.089 0.000 0.823 378 S HN 0.352 nan 8.310 nan 0.000 0.469 379 K N 1.389 121.725 120.400 -0.107 0.000 2.148 379 K HA -0.024 4.296 4.320 -0.000 0.000 0.204 379 K C 2.134 178.679 176.600 -0.092 0.000 1.050 379 K CA 1.059 57.299 56.287 -0.078 0.000 0.942 379 K CB -0.281 32.200 32.500 -0.032 0.000 0.724 379 K HN 0.302 nan 8.250 nan 0.000 0.446 380 A N 1.421 124.162 122.820 -0.130 0.000 1.873 380 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 380 A C 2.089 179.426 177.584 -0.412 0.000 1.186 380 A CA 1.147 53.093 52.037 -0.151 0.000 0.616 380 A CB -0.555 18.408 19.000 -0.062 0.000 0.823 380 A HN 0.298 nan 8.150 nan 0.000 0.442 381 L N -0.759 120.167 121.223 -0.495 0.000 2.046 381 L HA -0.187 4.152 4.340 -0.000 0.000 0.208 381 L C 3.077 179.784 176.870 -0.271 0.000 1.077 381 L CA 1.135 55.727 54.840 -0.414 0.000 0.747 381 L CB -0.647 41.167 42.059 -0.408 0.000 0.896 381 L HN 0.435 nan 8.230 nan 0.000 0.432 382 A N 0.021 122.710 122.820 -0.219 0.000 1.898 382 A HA -0.274 4.046 4.320 -0.000 0.000 0.216 382 A C 1.961 179.469 177.584 -0.127 0.000 1.181 382 A CA 2.010 53.943 52.037 -0.174 0.000 0.620 382 A CB -0.652 18.256 19.000 -0.153 0.000 0.819 382 A HN 0.447 nan 8.150 nan 0.000 0.442 383 D N -0.441 119.913 120.400 -0.077 0.000 2.144 383 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 383 D C 1.817 178.123 176.300 0.010 0.000 0.984 383 D CA 1.152 55.191 54.000 0.066 0.000 0.834 383 D CB -0.130 40.808 40.800 0.230 0.000 0.955 383 D HN 0.418 nan 8.370 nan 0.000 0.465 384 L N -0.500 120.579 121.223 -0.239 0.000 2.027 384 L HA -0.118 4.222 4.340 -0.000 0.000 0.206 384 L C 2.471 179.123 176.870 -0.363 0.000 1.074 384 L CA 0.554 55.170 54.840 -0.374 0.000 0.745 384 L CB -0.197 41.413 42.059 -0.748 0.000 0.898 384 L HN 0.057 nan 8.230 nan 0.000 0.433 385 V N -0.939 118.716 119.914 -0.433 0.000 2.343 385 V HA -0.351 3.769 4.120 -0.000 0.000 0.247 385 V C 2.361 178.426 176.094 -0.048 0.000 1.051 385 V CA 1.930 64.036 62.300 -0.323 0.000 1.036 385 V CB -0.821 30.820 31.823 -0.303 0.000 0.654 385 V HN 0.544 nan 8.190 nan 0.000 0.451 386 H N 0.130 119.117 119.070 -0.138 0.000 2.267 386 H HA -0.178 4.378 4.556 -0.000 0.000 0.297 386 H C 2.556 177.862 175.328 -0.037 0.000 1.080 386 H CA 1.747 57.751 56.048 -0.073 0.000 1.278 386 H CB 0.178 29.901 29.762 -0.065 0.000 1.365 386 H HN 0.413 nan 8.280 nan 0.000 0.489 387 S N -0.596 115.062 115.700 -0.070 0.000 2.374 387 S HA -0.237 4.233 4.470 -0.000 0.000 0.227 387 S C 1.893 176.455 174.600 -0.062 0.000 1.037 387 S CA 1.564 59.691 58.200 -0.121 0.000 1.024 387 S CB -0.522 62.656 63.200 -0.036 0.000 0.861 387 S HN 0.586 nan 8.310 nan 0.000 0.456 388 H N 1.495 120.491 119.070 -0.123 0.000 2.319 388 H HA 0.018 4.574 4.556 -0.000 0.000 0.299 388 H C 1.843 177.129 175.328 -0.070 0.000 1.092 388 H CA 1.846 57.833 56.048 -0.103 0.000 1.302 388 H CB -0.457 29.212 29.762 -0.154 0.000 1.373 388 H HN 0.362 nan 8.280 nan 0.000 0.497 389 I N 0.269 120.786 120.570 -0.088 0.000 2.226 389 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 389 I C 2.256 178.296 176.117 -0.129 0.000 1.100 389 I CA 1.605 62.840 61.300 -0.109 0.000 1.374 389 I CB -0.363 37.660 38.000 0.039 0.000 1.057 389 I HN 0.461 nan 8.210 nan 0.000 0.413 390 Q N 0.191 119.906 119.800 -0.142 0.000 2.230 390 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 390 Q C 2.303 178.227 176.000 -0.127 0.000 0.963 390 Q CA 1.711 57.425 55.803 -0.148 0.000 0.866 390 Q CB -0.123 28.476 28.738 -0.232 0.000 0.931 390 Q HN 0.589 nan 8.270 nan 0.000 0.452 391 S N -0.061 115.556 115.700 -0.138 0.000 2.470 391 S HA -0.033 4.436 4.470 -0.000 0.000 0.225 391 S C 0.610 175.137 174.600 -0.121 0.000 1.006 391 S CA 0.604 58.737 58.200 -0.110 0.000 0.934 391 S CB 0.032 63.182 63.200 -0.082 0.000 0.778 391 S HN 0.430 nan 8.310 nan 0.000 0.517 392 N N 0.962 119.554 118.700 -0.180 0.000 2.828 392 N HA -0.150 4.589 4.740 -0.000 0.000 0.248 392 N C -0.756 174.665 175.510 -0.147 0.000 1.044 392 N CA 1.138 54.091 53.050 -0.162 0.000 0.851 392 N CB -1.460 36.972 38.487 -0.092 0.000 1.136 392 N HN 0.701 nan 8.380 nan 0.000 0.572 393 E N -0.081 120.017 120.200 -0.170 0.000 2.390 393 E HA 0.144 4.494 4.350 -0.000 0.000 0.261 393 E C 0.975 177.579 176.600 0.007 0.000 1.076 393 E CA -0.130 56.241 56.400 -0.049 0.000 0.905 393 E CB 0.620 30.337 29.700 0.029 0.000 0.984 393 E HN 0.241 nan 8.360 nan 0.000 0.427 394 L N 1.203 122.489 121.223 0.106 0.000 2.463 394 L HA 0.153 4.493 4.340 -0.000 0.000 0.219 394 L C 0.565 177.596 176.870 0.269 0.000 1.088 394 L CA 0.071 55.030 54.840 0.199 0.000 0.849 394 L CB 0.224 42.377 42.059 0.156 0.000 1.012 394 L HN 0.676 nan 8.230 nan 0.000 0.468 395 C N -4.298 115.120 119.300 0.197 0.000 3.165 395 C HA 0.467 4.926 4.460 -0.000 0.000 0.345 395 C C 0.121 175.169 174.990 0.096 0.000 1.367 395 C CA -1.090 58.005 59.018 0.129 0.000 1.205 395 C CB 0.758 28.546 27.740 0.080 0.000 1.447 395 C HN 0.195 nan 8.230 nan 0.000 0.451 396 S N 0.614 116.350 115.700 0.059 0.000 2.614 396 S HA 0.382 4.851 4.470 -0.000 0.000 0.265 396 S C 0.818 175.429 174.600 0.018 0.000 1.303 396 S CA 0.482 58.710 58.200 0.047 0.000 1.000 396 S CB 1.233 64.457 63.200 0.041 0.000 0.935 396 S HN 1.169 nan 8.310 nan 0.000 0.551 397 K N 0.551 120.961 120.400 0.015 0.000 2.147 397 K HA -0.063 4.257 4.320 -0.000 0.000 0.205 397 K C 2.118 178.704 176.600 -0.023 0.000 1.049 397 K CA 1.492 57.780 56.287 0.003 0.000 0.936 397 K CB -0.392 32.112 32.500 0.006 0.000 0.722 397 K HN 0.603 nan 8.250 nan 0.000 0.446 398 Q N -0.027 119.747 119.800 -0.042 0.000 2.226 398 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 398 Q C 1.874 177.783 176.000 -0.152 0.000 0.975 398 Q CA 0.926 56.674 55.803 -0.091 0.000 0.866 398 Q CB -0.256 28.416 28.738 -0.109 0.000 0.915 398 Q HN 0.286 nan 8.270 nan 0.000 0.440 399 L N 0.954 122.093 121.223 -0.141 0.000 2.291 399 L HA -0.078 4.261 4.340 -0.000 0.000 0.214 399 L C 2.057 178.891 176.870 -0.062 0.000 1.120 399 L CA 1.737 56.487 54.840 -0.151 0.000 0.799 399 L CB -0.567 41.435 42.059 -0.096 0.000 0.925 399 L HN 0.259 nan 8.230 nan 0.000 0.446 400 T N -2.962 111.572 114.554 -0.032 0.000 3.163 400 T HA 0.001 4.351 4.350 -0.000 0.000 0.260 400 T C 0.499 175.189 174.700 -0.017 0.000 1.156 400 T CA 0.129 62.225 62.100 -0.006 0.000 1.072 400 T CB -0.340 68.531 68.868 0.004 0.000 0.937 400 T HN 0.080 nan 8.240 nan 0.000 0.528 401 L N 1.566 122.766 121.223 -0.039 0.000 2.343 401 L HA 0.630 4.970 4.340 -0.000 0.000 0.278 401 L C -0.483 176.363 176.870 -0.041 0.000 0.996 401 L CA -0.568 54.252 54.840 -0.034 0.000 0.831 401 L CB 1.928 43.967 42.059 -0.034 0.000 1.232 401 L HN -0.004 nan 8.230 nan 0.000 0.413 402 S N 2.557 118.245 115.700 -0.020 0.000 2.632 402 S HA 0.338 4.808 4.470 -0.000 0.000 0.267 402 S C -0.095 174.501 174.600 -0.005 0.000 1.276 402 S CA -0.586 57.609 58.200 -0.008 0.000 0.998 402 S CB 0.613 63.813 63.200 -0.000 0.000 0.953 402 S HN 0.810 nan 8.310 nan 0.000 0.547 403 C N 3.191 122.495 119.300 0.007 0.000 2.597 403 C HA 0.072 4.532 4.460 -0.000 0.000 0.412 403 C C -0.681 174.308 174.990 -0.003 0.000 1.348 403 C CA -0.779 58.243 59.018 0.006 0.000 1.769 403 C CB -0.650 27.096 27.740 0.010 0.000 2.641 403 C HN 0.719 nan 8.230 nan 0.000 0.612 404 P HA -0.082 nan 4.420 nan 0.000 0.216 404 P C 0.533 177.827 177.300 -0.010 0.000 1.150 404 P CA 1.430 64.525 63.100 -0.008 0.000 0.843 404 P CB 0.070 31.765 31.700 -0.009 0.000 0.787 405 L N -1.789 119.427 121.223 -0.012 0.000 3.094 405 L HA 0.225 4.565 4.340 -0.000 0.000 0.254 405 L C 0.357 177.218 176.870 -0.015 0.000 1.298 405 L CA -0.789 54.042 54.840 -0.015 0.000 1.050 405 L CB -0.146 41.901 42.059 -0.021 0.000 1.420 405 L HN -0.030 nan 8.230 nan 0.000 0.548 406 C N 1.352 120.646 119.300 -0.010 0.000 2.634 406 C HA 0.201 4.661 4.460 -0.000 0.000 0.418 406 C C 1.688 176.672 174.990 -0.009 0.000 1.373 406 C CA -0.104 58.910 59.018 -0.007 0.000 1.756 406 C CB 0.172 27.912 27.740 0.000 0.000 2.589 406 C HN 0.478 nan 8.230 nan 0.000 0.602 407 V N 3.426 123.334 119.914 -0.011 0.000 3.070 407 V HA 0.355 4.475 4.120 -0.000 0.000 0.345 407 V C 0.230 176.320 176.094 -0.006 0.000 1.403 407 V CA -0.012 62.282 62.300 -0.009 0.000 1.155 407 V CB -0.812 31.003 31.823 -0.013 0.000 1.140 407 V HN 0.846 nan 8.190 nan 0.000 0.505 408 N N 3.005 121.704 118.700 -0.003 0.000 2.558 408 N HA 0.441 5.181 4.740 -0.000 0.000 0.242 408 N C -1.294 174.217 175.510 0.001 0.000 0.979 408 N CA -2.028 51.024 53.050 0.002 0.000 0.931 408 N CB 2.260 40.750 38.487 0.005 0.000 1.122 408 N HN 0.153 nan 8.380 nan 0.000 0.508 409 P HA -0.110 nan 4.420 nan 0.000 0.226 409 P C 1.078 178.366 177.300 -0.020 0.000 1.146 409 P CA 0.617 63.715 63.100 -0.004 0.000 0.773 409 P CB 0.627 32.331 31.700 0.007 0.000 0.772 410 V N -0.129 119.781 119.914 -0.007 0.000 2.453 410 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 410 V C 2.918 178.952 176.094 -0.100 0.000 1.048 410 V CA 1.526 63.806 62.300 -0.033 0.000 1.049 410 V CB -1.566 30.295 31.823 0.063 0.000 0.672 410 V HN 0.177 nan 8.190 nan 0.000 0.457 411 C N 1.175 120.456 119.300 -0.032 0.000 2.318 411 C HA -0.293 4.167 4.460 -0.000 0.000 0.272 411 C C 3.012 177.982 174.990 -0.034 0.000 1.156 411 C CA 2.194 61.207 59.018 -0.008 0.000 1.783 411 C CB -1.214 26.535 27.740 0.016 0.000 2.023 411 C HN 0.738 nan 8.230 nan 0.000 0.437 412 R N 0.741 121.213 120.500 -0.048 0.000 2.189 412 R HA -0.064 4.275 4.340 -0.000 0.000 0.223 412 R C 1.703 177.942 176.300 -0.100 0.000 1.092 412 R CA 1.561 57.633 56.100 -0.046 0.000 0.989 412 R CB -0.437 29.845 30.300 -0.031 0.000 0.876 412 R HN 0.446 nan 8.270 nan 0.000 0.457 413 E N 0.882 120.944 120.200 -0.231 0.000 2.106 413 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 413 E C 1.899 178.209 176.600 -0.483 0.000 0.984 413 E CA 1.788 57.922 56.400 -0.444 0.000 0.806 413 E CB -0.355 28.836 29.700 -0.847 0.000 0.750 413 E HN 0.403 nan 8.360 nan 0.000 0.458 414 T N 1.794 116.112 114.554 -0.393 0.000 2.746 414 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 414 T C 1.787 176.637 174.700 0.249 0.000 1.039 414 T CA 1.412 63.489 62.100 -0.039 0.000 1.142 414 T CB -0.028 68.894 68.868 0.089 0.000 0.866 414 T HN 0.059 nan 8.240 nan 0.000 0.444 415 K N 1.569 122.055 120.400 0.145 0.000 2.009 415 K HA -0.095 4.224 4.320 -0.000 0.000 0.210 415 K C 2.374 179.081 176.600 0.180 0.000 1.049 415 K CA 1.821 58.214 56.287 0.177 0.000 0.929 415 K CB -0.712 31.834 32.500 0.076 0.000 0.714 415 K HN 0.262 nan 8.250 nan 0.000 0.440 416 S N 0.818 116.574 115.700 0.094 0.000 2.383 416 S HA -0.127 4.343 4.470 -0.000 0.000 0.229 416 S C 1.638 176.290 174.600 0.088 0.000 1.030 416 S CA 1.261 59.503 58.200 0.070 0.000 1.002 416 S CB -0.519 62.698 63.200 0.029 0.000 0.829 416 S HN 0.424 nan 8.310 nan 0.000 0.467 417 F N 1.689 121.617 119.950 -0.036 0.000 2.065 417 F HA -0.185 4.342 4.527 -0.001 0.000 0.298 417 F C 1.720 177.412 175.800 -0.180 0.000 1.112 417 F CA 1.518 59.443 58.000 -0.124 0.000 1.212 417 F CB -0.524 38.366 39.000 -0.184 0.000 0.975 417 F HN 0.159 nan 8.300 nan 0.000 0.476 418 F N 0.251 120.267 119.950 0.110 0.000 2.163 418 F HA -0.125 4.402 4.527 -0.000 0.000 0.297 418 F C 2.838 178.638 175.800 -0.001 0.000 1.094 418 F CA 1.697 59.723 58.000 0.043 0.000 1.290 418 F CB -1.317 37.789 39.000 0.177 0.000 1.017 418 F HN 0.075 nan 8.300 nan 0.000 0.483 419 T N -3.425 111.239 114.554 0.183 0.000 2.915 419 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 419 T C 1.774 176.488 174.700 0.024 0.000 1.071 419 T CA 1.521 63.680 62.100 0.099 0.000 1.132 419 T CB -0.595 68.320 68.868 0.078 0.000 0.878 419 T HN 0.111 nan 8.240 nan 0.000 0.479 420 S N 1.040 116.721 115.700 -0.030 0.000 2.593 420 S HA 0.157 4.626 4.470 -0.000 0.000 0.217 420 S C 0.752 175.283 174.600 -0.116 0.000 0.966 420 S CA -0.267 57.892 58.200 -0.068 0.000 0.914 420 S CB -0.165 62.991 63.200 -0.074 0.000 0.776 420 S HN 0.515 nan 8.310 nan 0.000 0.523 421 Q N 1.884 121.598 119.800 -0.144 0.000 2.386 421 Q HA 0.062 4.402 4.340 -0.000 0.000 0.282 421 Q C 0.253 176.209 176.000 -0.073 0.000 1.050 421 Q CA 0.311 56.024 55.803 -0.151 0.000 0.918 421 Q CB 0.250 28.923 28.738 -0.109 0.000 1.266 421 Q HN 0.451 nan 8.270 nan 0.000 0.423 422 Q N 1.521 121.278 119.800 -0.072 0.000 2.311 422 Q HA 0.239 4.578 4.340 -0.000 0.000 0.272 422 Q C -0.866 175.114 176.000 -0.032 0.000 1.012 422 Q CA -0.106 55.669 55.803 -0.047 0.000 0.891 422 Q CB 0.272 28.981 28.738 -0.047 0.000 1.201 422 Q HN 0.452 nan 8.270 nan 0.000 0.391 423 L N 0.000 121.207 121.223 -0.027 0.000 2.949 423 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 423 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 423 L CB 0.000 42.042 42.059 -0.028 0.000 0.961 423 L HN 0.000 nan 8.230 nan 0.000 0.502