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 1pvj_1_C DATA FIRST_RESID 31 DATA SEQUENCE FARNEKEAKD SAITFIQKXX XXXXXXXXXX XIKLDKVNLG GELSGSNMYV DATA SEQUENCE YNISTGGFVI VSGDKRSPEI LGYSTSGSFD ANGKENIASF MESYVEQIKE DATA SEQUENCE NKKLDTTYAX XXXXXQPVVK SLLDSKGIHY NQGNPYNLLT PVIEKVKPGE DATA SEQUENCE QSFVGQHAAT GCVATATAQI MKYHNYPNKG LKDYTYTLSS NNPYFNHPKN DATA SEQUENCE LFAAISTRQY NWNNILPTYS GRESNVQKMA ISELMADVGI SVDMDYGPSS DATA SEQUENCE GSAGSSRVQR ALKENFGYNQ SVHQINRGDF SKQDWEAQID KELSQNQPVY DATA SEQUENCE YQGVGKVGGH AFVIDGADGR NFYHVNWGWG GVSDGFFRLD ALNPXXXXXX DATA SEQUENCE XXXXGFNGYQ SAVVGIKP 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 31 F HA 0.000 nan 4.527 nan 0.000 0.279 31 F C 0.000 175.824 175.800 0.040 0.000 0.967 31 F CA 0.000 58.020 58.000 0.033 0.000 1.383 31 F CB 0.000 39.017 39.000 0.029 0.000 1.145 32 A N 1.921 124.878 122.820 0.229 0.000 2.371 32 A HA 0.609 4.929 4.320 -0.000 0.000 0.257 32 A C -0.060 177.617 177.584 0.155 0.000 1.089 32 A CA 0.013 52.145 52.037 0.159 0.000 0.794 32 A CB 0.557 19.633 19.000 0.127 0.000 1.029 32 A HN 0.328 nan 8.150 nan 0.000 0.488 33 R N 0.893 121.495 120.500 0.170 0.000 2.360 33 R HA 0.505 4.845 4.340 -0.000 0.000 0.318 33 R C -0.150 176.304 176.300 0.257 0.000 0.950 33 R CA 0.296 56.506 56.100 0.183 0.000 0.837 33 R CB 0.735 31.148 30.300 0.189 0.000 1.165 33 R HN 0.971 nan 8.270 nan 0.000 0.458 34 N N 1.647 120.425 118.700 0.130 0.000 2.430 34 N HA 0.340 5.080 4.740 -0.000 0.000 0.298 34 N C 1.021 176.418 175.510 -0.187 0.000 1.130 34 N CA 0.080 53.170 53.050 0.067 0.000 0.894 34 N CB 1.011 nan 38.487 nan 0.000 1.209 34 N HN 0.715 nan 8.380 nan 0.000 0.503 35 E N -0.277 119.666 120.200 -0.429 0.000 2.675 35 E HA -0.429 3.920 4.350 -0.000 0.000 0.244 35 E C 2.369 178.797 176.600 -0.286 0.000 0.956 35 E CA 4.786 60.898 56.400 -0.481 0.000 1.237 35 E CB -2.034 nan 29.700 nan 0.000 1.217 35 E HN 1.675 nan 8.360 nan 0.000 0.503 36 K N -0.170 120.131 120.400 -0.164 0.000 2.077 36 K HA -0.153 4.167 4.320 -0.000 0.000 0.213 36 K C 2.635 179.163 176.600 -0.119 0.000 1.051 36 K CA 4.130 60.340 56.287 -0.127 0.000 0.929 36 K CB -1.807 30.647 32.500 -0.076 0.000 0.715 36 K HN 1.336 nan 8.250 nan 0.000 0.451 37 E N 0.171 120.317 120.200 -0.089 0.000 2.028 37 E HA 0.182 4.532 4.350 -0.000 0.000 0.191 37 E C 2.603 179.181 176.600 -0.037 0.000 0.988 37 E CA 1.965 58.339 56.400 -0.043 0.000 0.799 37 E CB -1.132 28.569 29.700 0.002 0.000 0.755 37 E HN 0.976 nan 8.360 nan 0.000 0.447 38 A N 0.854 123.638 122.820 -0.060 0.000 1.873 38 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 38 A C 2.333 179.938 177.584 0.035 0.000 1.193 38 A CA 2.511 54.581 52.037 0.055 0.000 0.629 38 A CB -0.538 18.472 19.000 0.017 0.000 0.826 38 A HN 0.454 nan 8.150 nan 0.000 0.447 39 K N -0.585 119.695 120.400 -0.199 0.000 2.089 39 K HA -0.244 4.076 4.320 -0.000 0.000 0.210 39 K C 1.941 178.393 176.600 -0.247 0.000 1.048 39 K CA 1.961 57.932 56.287 -0.526 0.000 0.926 39 K CB -0.223 31.971 32.500 -0.510 0.000 0.714 39 K HN 0.613 nan 8.250 nan 0.000 0.448 40 D N -0.671 119.646 120.400 -0.137 0.000 2.097 40 D HA -0.105 4.535 4.640 -0.000 0.000 0.197 40 D C 1.698 177.985 176.300 -0.021 0.000 0.984 40 D CA 1.215 55.171 54.000 -0.073 0.000 0.826 40 D CB 0.118 40.888 40.800 -0.050 0.000 0.973 40 D HN 0.149 nan 8.370 nan 0.000 0.460 41 S N 0.609 116.316 115.700 0.012 0.000 2.387 41 S HA -0.204 4.266 4.470 -0.000 0.000 0.230 41 S C 2.045 176.700 174.600 0.091 0.000 1.035 41 S CA 1.207 59.442 58.200 0.057 0.000 1.014 41 S CB -0.259 62.986 63.200 0.074 0.000 0.836 41 S HN 0.431 nan 8.310 nan 0.000 0.466 42 A N 1.995 124.865 122.820 0.083 0.000 1.834 42 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 42 A C 2.057 179.715 177.584 0.124 0.000 1.203 42 A CA 1.555 53.671 52.037 0.131 0.000 0.621 42 A CB -0.997 18.070 19.000 0.113 0.000 0.841 42 A HN 0.458 nan 8.150 nan 0.000 0.446 43 I N -0.083 120.504 120.570 0.029 0.000 2.185 43 I HA -0.302 3.868 4.170 -0.000 0.000 0.246 43 I C 2.587 178.706 176.117 0.002 0.000 1.088 43 I CA 1.902 63.205 61.300 0.004 0.000 1.347 43 I CB -1.008 36.970 38.000 -0.037 0.000 1.041 43 I HN 0.333 nan 8.210 nan 0.000 0.415 44 T N 1.122 115.686 114.554 0.016 0.000 2.652 44 T HA -0.239 4.110 4.350 -0.000 0.000 0.267 44 T C 1.681 176.376 174.700 -0.008 0.000 1.039 44 T CA 1.760 63.862 62.100 0.003 0.000 1.153 44 T CB -0.583 68.300 68.868 0.025 0.000 0.863 44 T HN 0.334 nan 8.240 nan 0.000 0.428 45 F N 1.960 121.859 119.950 -0.086 0.000 2.095 45 F HA -0.111 4.416 4.527 -0.000 0.000 0.298 45 F C 1.939 177.638 175.800 -0.169 0.000 1.104 45 F CA 1.032 58.948 58.000 -0.139 0.000 1.232 45 F CB -0.591 38.320 39.000 -0.147 0.000 0.987 45 F HN 0.105 nan 8.300 nan 0.000 0.475 46 I N 0.371 120.842 120.570 -0.165 0.000 2.099 46 I HA -0.362 3.807 4.170 -0.000 0.000 0.239 46 I C 2.500 178.452 176.117 -0.276 0.000 1.066 46 I CA 1.857 63.011 61.300 -0.242 0.000 1.324 46 I CB -1.030 36.947 38.000 -0.039 0.000 1.037 46 I HN 0.217 nan 8.210 nan 0.000 0.401 47 Q N 1.390 121.090 119.800 -0.167 0.000 2.135 47 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 47 Q C 1.587 177.476 176.000 -0.185 0.000 0.981 47 Q CA 1.678 57.395 55.803 -0.143 0.000 0.856 47 Q CB -0.569 28.114 28.738 -0.091 0.000 0.902 47 Q HN 0.598 nan 8.270 nan 0.000 0.425 63 K N 4.834 125.240 120.400 0.010 0.000 2.324 63 K HA 0.926 5.246 4.320 -0.000 0.000 0.253 63 K C -1.753 174.863 176.600 0.026 0.000 0.932 63 K CA -0.570 55.721 56.287 0.008 0.000 0.799 63 K CB 1.682 34.191 32.500 0.015 0.000 1.154 63 K HN 0.800 nan 8.250 nan 0.000 0.425 64 L N 3.882 125.109 121.223 0.006 0.000 2.343 64 L HA 0.371 4.710 4.340 -0.000 0.000 0.278 64 L C -1.111 175.807 176.870 0.080 0.000 0.996 64 L CA -1.126 53.740 54.840 0.043 0.000 0.831 64 L CB 1.782 43.804 42.059 -0.063 0.000 1.232 64 L HN 0.587 nan 8.230 nan 0.000 0.413 65 D N 3.003 123.494 120.400 0.151 0.000 2.232 65 D HA 0.210 4.849 4.640 -0.000 0.000 0.242 65 D C -0.095 176.360 176.300 0.258 0.000 1.093 65 D CA -0.413 53.681 54.000 0.156 0.000 0.845 65 D CB 2.020 42.889 40.800 0.115 0.000 1.124 65 D HN 0.308 nan 8.370 nan 0.000 0.467 66 K N 1.298 121.870 120.400 0.287 0.000 2.295 66 K HA 0.283 4.603 4.320 -0.000 0.000 0.270 66 K C -0.694 175.985 176.600 0.130 0.000 1.011 66 K CA -0.479 55.987 56.287 0.298 0.000 0.953 66 K CB 0.672 33.350 32.500 0.297 0.000 0.956 66 K HN 0.144 nan 8.250 nan 0.000 0.477 67 V N 1.864 121.812 119.914 0.055 0.000 2.539 67 V HA 0.266 4.386 4.120 -0.000 0.000 0.292 67 V C 0.357 176.470 176.094 0.032 0.000 1.045 67 V CA -0.511 61.819 62.300 0.050 0.000 0.945 67 V CB 1.037 32.904 31.823 0.074 0.000 0.993 67 V HN 0.927 nan 8.190 nan 0.000 0.464 68 N N 5.085 123.802 118.700 0.028 0.000 2.457 68 N HA 0.708 5.447 4.740 -0.000 0.000 0.250 68 N C -0.739 174.773 175.510 0.003 0.000 0.982 68 N CA -0.526 52.534 53.050 0.018 0.000 0.941 68 N CB 0.768 39.266 38.487 0.018 0.000 1.120 68 N HN 0.688 nan 8.380 nan 0.000 0.505 69 L N 0.345 121.569 121.223 0.001 0.000 2.330 69 L HA 0.992 5.331 4.340 -0.000 0.000 0.271 69 L C 1.110 177.971 176.870 -0.014 0.000 1.013 69 L CA -0.900 53.934 54.840 -0.009 0.000 0.816 69 L CB 1.978 44.039 42.059 0.004 0.000 1.287 69 L HN 0.568 nan 8.230 nan 0.000 0.435 70 G N -0.292 108.496 108.800 -0.021 0.000 3.387 70 G HA2 0.562 4.522 3.960 -0.000 0.000 0.194 70 G HA3 0.562 4.522 3.960 -0.000 0.000 0.194 70 G C 0.507 175.396 174.900 -0.019 0.000 1.417 70 G CA -0.126 44.964 45.100 -0.017 0.000 0.777 70 G HN 1.004 nan 8.290 nan 0.000 0.721 71 G N -0.223 108.567 108.800 -0.016 0.000 2.730 71 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.531 71 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.531 71 G C 1.457 176.346 174.900 -0.019 0.000 1.112 71 G CA 3.101 48.192 45.100 -0.016 0.000 0.868 71 G HN 1.442 nan 8.290 nan 0.000 0.740 72 E N -0.591 119.596 120.200 -0.021 0.000 2.153 72 E HA 0.154 4.504 4.350 -0.000 0.000 0.194 72 E C 2.537 179.119 176.600 -0.031 0.000 0.988 72 E CA 1.515 57.900 56.400 -0.026 0.000 0.811 72 E CB -0.338 29.347 29.700 -0.025 0.000 0.746 72 E HN 0.680 nan 8.360 nan 0.000 0.466 73 L N 2.000 123.206 121.223 -0.030 0.000 2.693 73 L HA 0.123 4.463 4.340 -0.000 0.000 0.242 73 L C 1.103 177.948 176.870 -0.042 0.000 1.157 73 L CA 0.144 54.964 54.840 -0.035 0.000 0.929 73 L CB -0.658 41.387 42.059 -0.023 0.000 1.103 73 L HN 0.320 nan 8.230 nan 0.000 0.430 74 S N -0.789 114.890 115.700 -0.036 0.000 2.634 74 S HA 0.718 5.188 4.470 -0.000 0.000 0.261 74 S C 0.598 175.170 174.600 -0.047 0.000 1.271 74 S CA 0.066 58.247 58.200 -0.032 0.000 0.985 74 S CB 1.848 65.036 63.200 -0.020 0.000 0.968 74 S HN 0.428 nan 8.310 nan 0.000 0.568 75 G N 0.301 109.078 108.800 -0.037 0.000 2.627 75 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.214 75 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.214 75 G C 0.039 174.881 174.900 -0.096 0.000 1.331 75 G CA 0.082 45.153 45.100 -0.049 0.000 0.891 75 G HN 2.153 nan 8.290 nan 0.000 0.539 76 S N -0.806 114.808 115.700 -0.144 0.000 2.835 76 S HA 0.309 4.779 4.470 -0.000 0.000 0.248 76 S C 0.822 175.131 174.600 -0.485 0.000 1.070 76 S CA 0.390 58.377 58.200 -0.355 0.000 1.090 76 S CB 0.145 63.319 63.200 -0.043 0.000 0.978 76 S HN 0.640 nan 8.310 nan 0.000 0.510 77 N N 1.700 120.206 118.700 -0.324 0.000 2.457 77 N HA 0.151 4.891 4.740 -0.000 0.000 0.180 77 N C 0.334 175.645 175.510 -0.332 0.000 1.050 77 N CA 0.678 53.579 53.050 -0.247 0.000 0.906 77 N CB 0.198 38.596 38.487 -0.148 0.000 0.968 77 N HN 0.594 nan 8.380 nan 0.000 0.445 78 M N -0.343 118.963 119.600 -0.491 0.000 2.520 78 M HA 0.310 4.790 4.480 -0.000 0.000 0.283 78 M C -2.069 173.848 176.300 -0.639 0.000 1.237 78 M CA -0.606 54.429 55.300 -0.441 0.000 0.885 78 M CB 1.962 34.433 32.600 -0.215 0.000 1.727 78 M HN -0.187 nan 8.290 nan 0.000 0.468 79 Y N 1.216 121.422 120.300 -0.157 0.000 2.512 79 Y HA 0.733 5.283 4.550 -0.000 0.000 0.348 79 Y C -0.872 174.743 175.900 -0.474 0.000 0.990 79 Y CA -0.951 56.967 58.100 -0.304 0.000 1.033 79 Y CB 2.378 40.670 38.460 -0.281 0.000 1.259 79 Y HN 0.385 nan 8.280 nan 0.000 0.461 80 V N 2.761 122.403 119.914 -0.453 0.000 2.531 80 V HA 0.441 4.561 4.120 -0.000 0.000 0.301 80 V C -1.457 174.331 176.094 -0.509 0.000 1.034 80 V CA -1.293 60.755 62.300 -0.419 0.000 0.865 80 V CB 1.284 32.940 31.823 -0.279 0.000 0.995 80 V HN 0.635 nan 8.190 nan 0.000 0.424 81 Y N 2.603 122.981 120.300 0.130 0.000 2.338 81 Y HA 0.472 5.022 4.550 -0.000 0.000 0.333 81 Y C 0.416 176.434 175.900 0.195 0.000 0.968 81 Y CA -0.865 57.315 58.100 0.133 0.000 1.123 81 Y CB 1.569 40.087 38.460 0.098 0.000 1.165 81 Y HN 0.509 nan 8.280 nan 0.000 0.452 82 N N 4.029 122.917 118.700 0.314 0.000 2.422 82 N HA 0.310 5.050 4.740 -0.000 0.000 0.264 82 N C -0.469 175.189 175.510 0.247 0.000 1.063 82 N CA -0.158 53.070 53.050 0.297 0.000 0.959 82 N CB 1.293 39.903 38.487 0.206 0.000 1.087 82 N HN 0.642 nan 8.380 nan 0.000 0.483 83 I N 1.564 122.281 120.570 0.245 0.000 2.496 83 I HA -0.091 4.078 4.170 -0.000 0.000 0.285 83 I C 1.892 178.093 176.117 0.140 0.000 1.080 83 I CA -0.059 61.342 61.300 0.168 0.000 1.404 83 I CB 0.848 38.939 38.000 0.151 0.000 1.403 83 I HN 0.575 nan 8.210 nan 0.000 0.539 84 S N 2.643 118.404 115.700 0.102 0.000 2.402 84 S HA -0.191 4.279 4.470 -0.000 0.000 0.229 84 S C 1.884 176.528 174.600 0.073 0.000 1.021 84 S CA 1.376 59.625 58.200 0.082 0.000 0.974 84 S CB -0.531 62.705 63.200 0.061 0.000 0.800 84 S HN 0.844 nan 8.310 nan 0.000 0.484 85 T N -1.441 113.153 114.554 0.067 0.000 3.055 85 T HA 0.449 4.798 4.350 -0.000 0.000 0.265 85 T C 0.900 175.644 174.700 0.073 0.000 1.111 85 T CA 0.608 62.742 62.100 0.057 0.000 1.118 85 T CB -0.514 68.380 68.868 0.044 0.000 0.909 85 T HN 1.299 nan 8.240 nan 0.000 0.501 86 G N -1.377 107.482 108.800 0.098 0.000 2.306 86 G HA2 0.517 4.477 3.960 -0.000 0.000 0.340 86 G HA3 0.517 4.477 3.960 -0.000 0.000 0.340 86 G C -0.097 174.898 174.900 0.158 0.000 1.630 86 G CA -0.293 44.881 45.100 0.123 0.000 0.937 86 G HN 1.575 nan 8.290 nan 0.000 0.693 87 G N -0.484 108.452 108.800 0.227 0.000 2.661 87 G HA2 0.576 4.535 3.960 -0.000 0.000 0.685 87 G HA3 0.576 4.535 3.960 -0.000 0.000 0.685 87 G C -0.457 174.681 174.900 0.396 0.000 1.298 87 G CA 0.136 45.394 45.100 0.264 0.000 0.855 87 G HN 2.458 nan 8.290 nan 0.000 0.560 88 F N -2.890 117.183 119.950 0.205 0.000 2.713 88 F HA 0.817 5.344 4.527 -0.000 0.000 0.311 88 F C -0.862 175.047 175.800 0.181 0.000 1.141 88 F CA -1.395 56.723 58.000 0.195 0.000 0.939 88 F CB 1.464 40.593 39.000 0.215 0.000 1.325 88 F HN 0.832 nan 8.300 nan 0.000 0.453 89 V N 2.745 122.817 119.914 0.262 0.000 2.733 89 V HA 0.484 4.604 4.120 -0.000 0.000 0.306 89 V C -0.649 175.504 176.094 0.098 0.000 1.084 89 V CA -0.699 61.650 62.300 0.081 0.000 0.905 89 V CB 1.994 33.884 31.823 0.113 0.000 1.010 89 V HN 0.747 nan 8.190 nan 0.000 0.424 90 I N 4.707 125.270 120.570 -0.012 0.000 2.339 90 I HA 0.533 4.703 4.170 -0.000 0.000 0.290 90 I C -0.539 175.537 176.117 -0.069 0.000 0.994 90 I CA -0.799 60.461 61.300 -0.067 0.000 1.191 90 I CB 1.812 39.760 38.000 -0.087 0.000 1.343 90 I HN 0.255 nan 8.210 nan 0.000 0.458 91 V N 4.860 124.759 119.914 -0.026 0.000 2.483 91 V HA 0.327 4.446 4.120 -0.000 0.000 0.295 91 V C 0.377 176.479 176.094 0.014 0.000 1.035 91 V CA -0.662 61.660 62.300 0.038 0.000 0.896 91 V CB 1.914 33.861 31.823 0.207 0.000 0.986 91 V HN 0.890 nan 8.190 nan 0.000 0.447 92 S N 2.751 118.429 115.700 -0.037 0.000 2.576 92 S HA 0.372 4.842 4.470 -0.000 0.000 0.276 92 S C 0.981 175.591 174.600 0.016 0.000 1.339 92 S CA 0.092 58.241 58.200 -0.085 0.000 1.039 92 S CB 1.354 64.476 63.200 -0.130 0.000 0.902 92 S HN 1.096 nan 8.310 nan 0.000 0.516 93 G N -0.066 108.695 108.800 -0.065 0.000 3.337 93 G HA2 0.237 4.197 3.960 -0.000 0.000 0.246 93 G HA3 0.237 4.197 3.960 -0.000 0.000 0.246 93 G C -0.233 174.704 174.900 0.063 0.000 1.131 93 G CA -0.200 44.917 45.100 0.029 0.000 0.773 93 G HN 0.809 nan 8.290 nan 0.000 0.544 94 D N 0.079 120.489 120.400 0.018 0.000 2.764 94 D HA 0.123 4.763 4.640 -0.000 0.000 0.227 94 D C 0.790 177.083 176.300 -0.012 0.000 1.347 94 D CA -0.451 53.559 54.000 0.017 0.000 0.953 94 D CB 1.314 42.099 40.800 -0.026 0.000 1.476 94 D HN -0.010 nan 8.370 nan 0.000 0.585 95 K N 1.802 122.230 120.400 0.047 0.000 2.362 95 K HA -0.149 4.171 4.320 -0.000 0.000 0.202 95 K C 1.683 178.245 176.600 -0.064 0.000 1.045 95 K CA 0.887 57.208 56.287 0.056 0.000 0.936 95 K CB 0.320 32.951 32.500 0.218 0.000 0.747 95 K HN 0.265 nan 8.250 nan 0.000 0.467 96 R N 0.668 121.018 120.500 -0.251 0.000 2.148 96 R HA 0.038 4.378 4.340 -0.000 0.000 0.223 96 R C 0.606 176.855 176.300 -0.087 0.000 1.088 96 R CA 0.435 56.359 56.100 -0.293 0.000 0.985 96 R CB 0.222 30.260 30.300 -0.436 0.000 0.880 96 R HN 0.006 nan 8.270 nan 0.000 0.451 97 S N 1.093 116.725 115.700 -0.113 0.000 2.669 97 S HA 0.285 4.755 4.470 -0.000 0.000 0.270 97 S C -2.385 172.029 174.600 -0.309 0.000 1.225 97 S CA -1.302 56.797 58.200 -0.169 0.000 0.991 97 S CB 1.289 64.382 63.200 -0.177 0.000 0.987 97 S HN 0.032 nan 8.310 nan 0.000 0.552 98 P HA 0.129 nan 4.420 nan 0.000 0.272 98 P C 0.454 177.518 177.300 -0.394 0.000 1.223 98 P CA -0.120 62.383 63.100 -0.995 0.000 0.784 98 P CB 0.755 31.642 31.700 -1.356 0.000 0.923 99 E N 0.979 121.057 120.200 -0.203 0.000 2.006 99 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 99 E C 0.333 176.878 176.600 -0.093 0.000 0.993 99 E CA 0.967 57.323 56.400 -0.074 0.000 0.808 99 E CB 0.047 29.759 29.700 0.020 0.000 0.764 99 E HN 0.324 nan 8.360 nan 0.000 0.449 100 I N 2.569 123.094 120.570 -0.075 0.000 2.307 100 I HA 0.051 4.221 4.170 -0.000 0.000 0.289 100 I C 1.017 177.147 176.117 0.022 0.000 1.021 100 I CA 0.278 61.514 61.300 -0.108 0.000 1.224 100 I CB 1.095 38.908 38.000 -0.311 0.000 1.376 100 I HN 0.226 nan 8.210 nan 0.000 0.470 101 L N 5.164 126.332 121.223 -0.091 0.000 2.270 101 L HA 0.273 4.613 4.340 -0.000 0.000 0.210 101 L C 1.042 177.995 176.870 0.139 0.000 1.104 101 L CA 0.273 55.003 54.840 -0.183 0.000 0.804 101 L CB -0.018 41.750 42.059 -0.484 0.000 0.937 101 L HN 0.745 nan 8.230 nan 0.000 0.450 102 G N -1.108 107.795 108.800 0.172 0.000 2.616 102 G HA2 0.471 4.431 3.960 -0.000 0.000 0.294 102 G HA3 0.471 4.431 3.960 -0.000 0.000 0.294 102 G C -2.082 172.717 174.900 -0.169 0.000 1.489 102 G CA -0.357 44.776 45.100 0.054 0.000 0.836 102 G HN 0.008 nan 8.290 nan 0.000 0.527 103 Y N -1.783 118.215 120.300 -0.503 0.000 2.713 103 Y HA 0.859 5.409 4.550 -0.000 0.000 0.335 103 Y C -0.788 174.724 175.900 -0.647 0.000 1.222 103 Y CA -1.101 56.606 58.100 -0.655 0.000 1.061 103 Y CB 1.567 39.756 38.460 -0.451 0.000 1.314 103 Y HN 1.178 nan 8.280 nan 0.000 0.453 104 S N 0.238 115.562 115.700 -0.628 0.000 2.592 104 S HA 0.298 4.768 4.470 -0.000 0.000 0.275 104 S C 0.357 174.958 174.600 0.001 0.000 1.169 104 S CA -0.062 57.964 58.200 -0.291 0.000 0.958 104 S CB 0.976 63.979 63.200 -0.328 0.000 1.095 104 S HN 1.366 nan 8.310 nan 0.000 0.471 105 T N 1.481 116.133 114.554 0.162 0.000 2.759 105 T HA 0.030 4.380 4.350 -0.000 0.000 0.269 105 T C 1.029 175.800 174.700 0.118 0.000 1.042 105 T CA 1.504 63.681 62.100 0.129 0.000 1.140 105 T CB -0.505 68.425 68.868 0.104 0.000 0.864 105 T HN 0.982 nan 8.240 nan 0.000 0.455 106 S N -0.720 115.064 115.700 0.140 0.000 2.810 106 S HA 0.735 5.205 4.470 -0.000 0.000 0.315 106 S C 0.727 175.473 174.600 0.244 0.000 1.138 106 S CA -0.215 58.082 58.200 0.162 0.000 0.889 106 S CB 1.371 64.647 63.200 0.127 0.000 1.236 106 S HN 1.449 nan 8.310 nan 0.000 0.548 107 G N 0.682 109.612 108.800 0.216 0.000 2.539 107 G HA2 0.175 4.134 3.960 -0.000 0.000 0.256 107 G HA3 0.175 4.134 3.960 -0.000 0.000 0.256 107 G C -0.013 175.070 174.900 0.307 0.000 1.233 107 G CA 0.597 45.843 45.100 0.242 0.000 0.936 107 G HN 2.468 nan 8.290 nan 0.000 0.571 108 S N -1.798 114.086 115.700 0.306 0.000 2.611 108 S HA 0.672 5.142 4.470 -0.000 0.000 0.268 108 S C -1.172 173.305 174.600 -0.205 0.000 1.156 108 S CA 0.091 58.419 58.200 0.213 0.000 0.817 108 S CB 1.924 65.183 63.200 0.098 0.000 1.122 108 S HN 1.968 nan 8.310 nan 0.000 0.466 109 F N 1.742 121.298 119.950 -0.656 0.000 2.450 109 F HA 0.770 5.297 4.527 -0.000 0.000 0.332 109 F C -0.460 175.076 175.800 -0.440 0.000 1.093 109 F CA -0.109 57.337 58.000 -0.923 0.000 1.003 109 F CB 1.418 39.655 39.000 -1.271 0.000 1.151 109 F HN 0.881 nan 8.300 nan 0.000 0.474 110 D N 3.274 122.946 120.400 -1.212 0.000 2.745 110 D HA 0.398 5.037 4.640 -0.000 0.000 0.221 110 D C -1.155 174.566 176.300 -0.965 0.000 1.237 110 D CA -0.178 53.363 54.000 -0.764 0.000 0.781 110 D CB 2.210 42.737 40.800 -0.456 0.000 1.575 110 D HN 0.690 nan 8.370 nan 0.000 0.482 111 A N 2.793 125.257 122.820 -0.593 0.000 2.287 111 A HA 0.171 4.490 4.320 -0.000 0.000 0.214 111 A C 0.431 177.775 177.584 -0.400 0.000 1.228 111 A CA -0.149 51.574 52.037 -0.524 0.000 0.939 111 A CB 0.049 18.870 19.000 -0.299 0.000 0.992 111 A HN 0.523 nan 8.150 nan 0.000 0.502 112 N N 1.463 119.974 118.700 -0.314 0.000 2.256 112 N HA 0.165 4.904 4.740 -0.000 0.000 0.277 112 N C 1.267 176.595 175.510 -0.304 0.000 1.362 112 N CA 1.608 54.511 53.050 -0.244 0.000 0.861 112 N CB 0.096 38.472 38.487 -0.186 0.000 1.136 112 N HN 0.755 nan 8.380 nan 0.000 0.492 113 G N 2.238 110.894 108.800 -0.240 0.000 2.267 113 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.257 113 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.257 113 G C 0.085 174.775 174.900 -0.350 0.000 0.998 113 G CA 0.125 45.081 45.100 -0.240 0.000 0.620 113 G HN 0.559 nan 8.290 nan 0.000 0.529 114 K N 1.048 121.124 120.400 -0.540 0.000 2.180 114 K HA 0.390 4.710 4.320 -0.000 0.000 0.250 114 K C 1.095 177.617 176.600 -0.130 0.000 1.135 114 K CA 0.062 55.975 56.287 -0.623 0.000 1.037 114 K CB 1.172 32.952 32.500 -1.201 0.000 1.624 114 K HN 0.249 nan 8.250 nan 0.000 0.382 115 E N 3.048 123.300 120.200 0.085 0.000 2.038 115 E HA -0.288 4.061 4.350 -0.000 0.000 0.195 115 E C 1.539 178.211 176.600 0.121 0.000 1.000 115 E CA 2.176 58.634 56.400 0.097 0.000 0.803 115 E CB -0.056 29.748 29.700 0.172 0.000 0.750 115 E HN 0.591 nan 8.360 nan 0.000 0.448 116 N N 1.066 119.943 118.700 0.296 0.000 2.132 116 N HA -0.225 4.515 4.740 -0.000 0.000 0.191 116 N C 1.988 177.598 175.510 0.167 0.000 1.015 116 N CA 2.120 55.367 53.050 0.329 0.000 0.864 116 N CB -0.733 38.008 38.487 0.423 0.000 1.006 116 N HN 0.427 nan 8.380 nan 0.000 0.430 117 I N 0.237 120.769 120.570 -0.064 0.000 2.500 117 I HA -0.023 4.146 4.170 -0.000 0.000 0.252 117 I C 2.515 178.419 176.117 -0.357 0.000 1.142 117 I CA 0.917 61.842 61.300 -0.625 0.000 1.451 117 I CB -0.367 37.041 38.000 -0.987 0.000 1.093 117 I HN 0.201 nan 8.210 nan 0.000 0.430 118 A N 0.026 122.723 122.820 -0.206 0.000 1.930 118 A HA -0.149 4.170 4.320 -0.000 0.000 0.215 118 A C 2.469 180.001 177.584 -0.087 0.000 1.176 118 A CA 1.624 53.586 52.037 -0.125 0.000 0.632 118 A CB -0.579 18.353 19.000 -0.113 0.000 0.819 118 A HN 0.334 nan 8.150 nan 0.000 0.445 119 S N -1.564 114.063 115.700 -0.123 0.000 2.399 119 S HA -0.143 4.327 4.470 -0.000 0.000 0.231 119 S C 1.659 176.271 174.600 0.019 0.000 1.022 119 S CA 1.535 59.622 58.200 -0.188 0.000 0.983 119 S CB -0.508 62.292 63.200 -0.667 0.000 0.803 119 S HN 0.493 nan 8.310 nan 0.000 0.480 120 F N 2.072 121.951 119.950 -0.119 0.000 2.053 120 F HA 0.074 4.601 4.527 -0.000 0.000 0.292 120 F C 2.241 177.898 175.800 -0.240 0.000 1.125 120 F CA 1.428 59.344 58.000 -0.141 0.000 1.193 120 F CB -0.489 38.402 39.000 -0.182 0.000 0.996 120 F HN 0.137 nan 8.300 nan 0.000 0.470 121 M N 0.235 119.798 119.600 -0.060 0.000 2.143 121 M HA -0.276 4.203 4.480 -0.000 0.000 0.258 121 M C 1.936 178.221 176.300 -0.025 0.000 1.071 121 M CA 1.645 56.915 55.300 -0.051 0.000 1.088 121 M CB -1.586 31.048 32.600 0.056 0.000 1.360 121 M HN 0.293 nan 8.290 nan 0.000 0.404 122 E N 0.427 120.612 120.200 -0.025 0.000 2.051 122 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 122 E C 2.136 178.757 176.600 0.034 0.000 0.991 122 E CA 1.988 58.388 56.400 0.000 0.000 0.799 122 E CB -0.111 29.589 29.700 -0.000 0.000 0.748 122 E HN 0.655 nan 8.360 nan 0.000 0.449 123 S N 0.310 116.037 115.700 0.046 0.000 2.353 123 S HA -0.257 4.213 4.470 -0.000 0.000 0.222 123 S C 1.993 176.664 174.600 0.119 0.000 1.035 123 S CA 1.070 59.366 58.200 0.160 0.000 1.025 123 S CB -1.112 62.147 63.200 0.097 0.000 0.902 123 S HN 0.393 nan 8.310 nan 0.000 0.440 124 Y N 1.570 121.791 120.300 -0.131 0.000 2.096 124 Y HA -0.260 4.290 4.550 -0.000 0.000 0.276 124 Y C 2.758 178.608 175.900 -0.082 0.000 1.209 124 Y CA 1.287 59.307 58.100 -0.133 0.000 1.137 124 Y CB -0.414 37.965 38.460 -0.134 0.000 0.956 124 Y HN 0.218 nan 8.280 nan 0.000 0.506 125 V N 0.414 120.393 119.914 0.108 0.000 2.229 125 V HA -0.256 3.864 4.120 -0.000 0.000 0.243 125 V C 1.071 177.162 176.094 -0.005 0.000 1.042 125 V CA 1.918 64.227 62.300 0.015 0.000 1.000 125 V CB -0.637 31.178 31.823 -0.013 0.000 0.637 125 V HN 0.401 nan 8.190 nan 0.000 0.446 126 E N 0.982 121.177 120.200 -0.008 0.000 2.323 126 E HA 0.038 4.388 4.350 -0.000 0.000 0.313 126 E C 0.543 177.150 176.600 0.011 0.000 1.236 126 E CA 0.224 56.589 56.400 -0.057 0.000 1.333 126 E CB 0.191 29.796 29.700 -0.159 0.000 1.138 126 E HN 0.689 nan 8.360 nan 0.000 0.492 127 Q N 0.743 120.559 119.800 0.026 0.000 2.015 127 Q HA 0.087 4.427 4.340 -0.000 0.000 0.167 127 Q C 1.487 177.489 176.000 0.003 0.000 0.695 127 Q CA -0.174 55.666 55.803 0.062 0.000 0.805 127 Q CB -0.120 28.687 28.738 0.115 0.000 1.201 127 Q HN 0.502 nan 8.270 nan 0.000 0.370 128 I N 1.489 122.045 120.570 -0.024 0.000 2.493 128 I HA -0.199 3.971 4.170 -0.000 0.000 0.254 128 I C 1.669 177.751 176.117 -0.058 0.000 1.160 128 I CA 1.126 62.386 61.300 -0.065 0.000 1.445 128 I CB 0.042 37.989 38.000 -0.089 0.000 1.086 128 I HN 0.146 nan 8.210 nan 0.000 0.433 129 K N 0.608 120.981 120.400 -0.044 0.000 2.062 129 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 129 K C 1.855 178.434 176.600 -0.035 0.000 1.051 129 K CA 1.064 57.326 56.287 -0.042 0.000 0.941 129 K CB -0.092 32.381 32.500 -0.045 0.000 0.719 129 K HN 0.246 nan 8.250 nan 0.000 0.440 130 E N 0.752 120.937 120.200 -0.024 0.000 2.333 130 E HA -0.117 4.233 4.350 -0.000 0.000 0.198 130 E C 1.326 177.913 176.600 -0.020 0.000 1.007 130 E CA 0.554 56.946 56.400 -0.014 0.000 0.845 130 E CB 0.078 29.784 29.700 0.010 0.000 0.766 130 E HN 0.265 nan 8.360 nan 0.000 0.507 131 N N 0.445 119.124 118.700 -0.035 0.000 2.416 131 N HA -0.046 4.693 4.740 -0.000 0.000 0.177 131 N C 0.994 176.456 175.510 -0.080 0.000 1.036 131 N CA 0.519 53.539 53.050 -0.051 0.000 0.901 131 N CB 0.152 38.602 38.487 -0.062 0.000 0.976 131 N HN 0.106 nan 8.380 nan 0.000 0.444 132 K N 0.878 121.236 120.400 -0.071 0.000 2.515 132 K HA 0.021 4.341 4.320 -0.000 0.000 0.196 132 K C 1.330 177.908 176.600 -0.038 0.000 1.038 132 K CA 0.521 56.767 56.287 -0.069 0.000 0.967 132 K CB 0.234 32.712 32.500 -0.037 0.000 0.780 132 K HN 0.029 nan 8.250 nan 0.000 0.483 133 K N 0.267 120.649 120.400 -0.030 0.000 2.365 133 K HA -0.017 4.303 4.320 -0.000 0.000 0.199 133 K C 0.848 177.443 176.600 -0.007 0.000 1.045 133 K CA 0.613 56.893 56.287 -0.011 0.000 0.962 133 K CB 0.024 32.520 32.500 -0.008 0.000 0.759 133 K HN 0.039 nan 8.250 nan 0.000 0.469 134 L N 0.107 121.310 121.223 -0.032 0.000 2.569 134 L HA 0.236 4.576 4.340 -0.000 0.000 0.247 134 L C 1.294 178.158 176.870 -0.010 0.000 1.135 134 L CA 0.785 55.610 54.840 -0.025 0.000 0.812 134 L CB -0.045 41.983 42.059 -0.050 0.000 1.431 134 L HN 0.188 nan 8.230 nan 0.000 0.499 135 D N -2.250 118.177 120.400 0.045 0.000 2.525 135 D HA 0.457 5.097 4.640 -0.000 0.000 0.231 135 D C 0.666 177.135 176.300 0.281 0.000 1.216 135 D CA 0.659 54.788 54.000 0.214 0.000 0.813 135 D CB 0.448 41.368 40.800 0.199 0.000 1.108 135 D HN 0.821 nan 8.370 nan 0.000 0.524 136 T N -0.668 113.943 114.554 0.095 0.000 2.927 136 T HA 0.593 4.943 4.350 -0.000 0.000 0.281 136 T C 0.665 175.380 174.700 0.025 0.000 0.998 136 T CA -0.042 62.132 62.100 0.124 0.000 1.019 136 T CB 1.040 69.938 68.868 0.050 0.000 1.061 136 T HN 0.063 nan 8.240 nan 0.000 0.518 137 T N 0.609 115.236 114.554 0.121 0.000 2.881 137 T HA 0.417 4.767 4.350 -0.000 0.000 0.278 137 T C -0.547 174.179 174.700 0.043 0.000 0.982 137 T CA -0.023 62.124 62.100 0.078 0.000 0.989 137 T CB 0.380 69.388 68.868 0.234 0.000 1.058 137 T HN 0.483 nan 8.240 nan 0.000 0.529 138 Y N 1.557 121.837 120.300 -0.034 0.000 2.511 138 Y HA 0.417 4.967 4.550 -0.000 0.000 0.332 138 Y C 0.466 176.369 175.900 0.006 0.000 1.177 138 Y CA -0.675 57.410 58.100 -0.025 0.000 1.422 138 Y CB -0.153 38.288 38.460 -0.032 0.000 1.271 138 Y HN 0.725 nan 8.280 nan 0.000 0.550 147 P HA 0.523 nan 4.420 nan 0.000 0.301 147 P C -1.075 176.245 177.300 0.033 0.000 1.309 147 P CA -0.529 62.590 63.100 0.031 0.000 0.782 147 P CB 1.255 32.977 31.700 0.037 0.000 1.282 148 V N 0.066 119.998 119.914 0.030 0.000 2.459 148 V HA 0.326 4.446 4.120 -0.000 0.000 0.295 148 V C -0.138 175.989 176.094 0.055 0.000 1.029 148 V CA -0.590 61.732 62.300 0.037 0.000 0.874 148 V CB 1.837 33.667 31.823 0.011 0.000 0.985 148 V HN 0.261 nan 8.190 nan 0.000 0.438 149 V N 5.353 125.320 119.914 0.088 0.000 2.483 149 V HA 0.472 4.592 4.120 -0.000 0.000 0.297 149 V C -0.065 176.093 176.094 0.106 0.000 1.027 149 V CA -1.138 61.214 62.300 0.085 0.000 0.855 149 V CB 1.960 33.833 31.823 0.083 0.000 0.995 149 V HN 0.694 nan 8.190 nan 0.000 0.424 150 K N 2.142 122.584 120.400 0.071 0.000 2.298 150 K HA 0.245 4.565 4.320 -0.000 0.000 0.280 150 K C 0.648 177.260 176.600 0.020 0.000 1.032 150 K CA 0.045 56.367 56.287 0.060 0.000 0.958 150 K CB 1.336 33.861 32.500 0.040 0.000 0.978 150 K HN 0.771 nan 8.250 nan 0.000 0.472 151 S N 3.541 119.212 115.700 -0.048 0.000 3.480 151 S HA -0.123 4.347 4.470 -0.000 0.000 0.411 151 S C 1.589 176.173 174.600 -0.027 0.000 1.164 151 S CA -0.131 58.041 58.200 -0.047 0.000 1.084 151 S CB -0.218 62.901 63.200 -0.135 0.000 0.759 151 S HN 0.509 nan 8.310 nan 0.000 0.515 152 L N 4.721 125.897 121.223 -0.078 0.000 2.046 152 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 152 L C 2.125 178.933 176.870 -0.103 0.000 1.077 152 L CA 0.891 55.645 54.840 -0.143 0.000 0.747 152 L CB -0.371 41.424 42.059 -0.440 0.000 0.896 152 L HN 0.583 nan 8.230 nan 0.000 0.432 153 L N -0.598 120.516 121.223 -0.182 0.000 2.109 153 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 153 L C 2.164 178.959 176.870 -0.125 0.000 1.086 153 L CA 1.596 56.340 54.840 -0.160 0.000 0.760 153 L CB -0.924 40.975 42.059 -0.267 0.000 0.910 153 L HN 0.197 nan 8.230 nan 0.000 0.437 154 D N -1.013 119.352 120.400 -0.058 0.000 2.144 154 D HA -0.160 4.480 4.640 -0.000 0.000 0.199 154 D C 2.330 178.656 176.300 0.042 0.000 0.984 154 D CA 1.477 55.492 54.000 0.026 0.000 0.834 154 D CB -0.069 40.787 40.800 0.094 0.000 0.955 154 D HN 0.386 nan 8.370 nan 0.000 0.465 155 S N -0.046 115.677 115.700 0.037 0.000 2.469 155 S HA -0.108 4.362 4.470 -0.000 0.000 0.238 155 S C 1.324 175.951 174.600 0.046 0.000 0.998 155 S CA 0.774 59.005 58.200 0.051 0.000 0.957 155 S CB -0.052 63.189 63.200 0.068 0.000 0.764 155 S HN 0.184 nan 8.310 nan 0.000 0.514 156 K N 0.242 120.663 120.400 0.036 0.000 2.438 156 K HA 0.309 4.628 4.320 -0.000 0.000 0.205 156 K C 0.770 177.365 176.600 -0.007 0.000 1.033 156 K CA 0.201 56.492 56.287 0.007 0.000 1.089 156 K CB 0.509 33.004 32.500 -0.008 0.000 0.857 156 K HN 0.390 nan 8.250 nan 0.000 0.522 157 G N 2.582 111.385 108.800 0.005 0.000 2.356 157 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.296 157 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.296 157 G C -0.040 174.818 174.900 -0.071 0.000 1.022 157 G CA 0.119 45.252 45.100 0.054 0.000 0.961 157 G HN 0.318 nan 8.290 nan 0.000 0.510 158 I N 0.273 120.632 120.570 -0.352 0.000 2.304 158 I HA 0.431 4.601 4.170 -0.000 0.000 0.291 158 I C 0.162 175.783 176.117 -0.827 0.000 1.018 158 I CA -0.686 60.335 61.300 -0.465 0.000 1.260 158 I CB 1.027 38.758 38.000 -0.448 0.000 1.390 158 I HN 0.218 nan 8.210 nan 0.000 0.475 159 H N 5.259 124.287 119.070 -0.069 0.000 2.852 159 H HA 0.363 4.919 4.556 -0.000 0.000 0.274 159 H C -1.161 174.319 175.328 0.254 0.000 1.321 159 H CA -0.408 55.665 56.048 0.042 0.000 1.582 159 H CB 0.583 30.410 29.762 0.107 0.000 1.699 159 H HN 0.461 nan 8.280 nan 0.000 0.546 160 Y N 1.040 121.354 120.300 0.022 0.000 2.392 160 Y HA 0.284 4.834 4.550 -0.000 0.000 0.323 160 Y C 0.749 176.335 175.900 -0.524 0.000 1.291 160 Y CA -0.861 57.077 58.100 -0.270 0.000 1.345 160 Y CB 1.280 39.575 38.460 -0.274 0.000 1.320 160 Y HN 0.498 nan 8.280 nan 0.000 0.518 161 N N -0.616 117.428 118.700 -1.092 0.000 3.283 161 N HA 0.200 4.939 4.740 -0.000 0.000 0.338 161 N C -0.665 174.471 175.510 -0.622 0.000 1.517 161 N CA -0.343 52.348 53.050 -0.597 0.000 0.733 161 N CB 1.875 40.248 38.487 -0.190 0.000 1.797 161 N HN 0.644 nan 8.380 nan 0.000 0.637 162 Q N -0.728 118.910 119.800 -0.269 0.000 2.164 162 Q HA 0.320 4.660 4.340 -0.000 0.000 0.226 162 Q C 0.542 176.573 176.000 0.050 0.000 0.813 162 Q CA -0.381 55.322 55.803 -0.167 0.000 0.978 162 Q CB 1.596 30.197 28.738 -0.228 0.000 1.149 162 Q HN 0.575 nan 8.270 nan 0.000 0.489 163 G N 0.892 109.786 108.800 0.157 0.000 2.849 163 G HA2 0.088 4.048 3.960 -0.000 0.000 0.174 163 G HA3 0.088 4.048 3.960 -0.000 0.000 0.174 163 G C -0.379 174.653 174.900 0.219 0.000 1.370 163 G CA -0.430 44.790 45.100 0.199 0.000 1.040 163 G HN 0.083 nan 8.290 nan 0.000 0.582 164 N N 1.246 120.034 118.700 0.147 0.000 2.513 164 N HA 0.142 4.882 4.740 -0.000 0.000 0.268 164 N C -1.540 173.978 175.510 0.012 0.000 1.180 164 N CA -1.156 51.922 53.050 0.046 0.000 0.948 164 N CB 1.855 40.371 38.487 0.049 0.000 1.083 164 N HN 0.092 nan 8.380 nan 0.000 0.455 165 P HA 0.043 nan 4.420 nan 0.000 0.261 165 P C 0.524 177.559 177.300 -0.441 0.000 1.268 165 P CA 0.330 63.232 63.100 -0.331 0.000 0.833 165 P CB 0.031 31.503 31.700 -0.380 0.000 1.231 166 Y N 2.664 122.806 120.300 -0.264 0.000 2.128 166 Y HA -0.200 4.350 4.550 -0.000 0.000 0.284 166 Y C 2.280 178.048 175.900 -0.220 0.000 1.154 166 Y CA 1.796 59.716 58.100 -0.299 0.000 1.149 166 Y CB -1.465 36.846 38.460 -0.247 0.000 0.976 166 Y HN 0.132 nan 8.280 nan 0.000 0.505 167 N N 0.515 119.217 118.700 0.002 0.000 2.434 167 N HA -0.074 4.666 4.740 -0.000 0.000 0.196 167 N C 1.178 176.533 175.510 -0.257 0.000 1.183 167 N CA 0.294 53.314 53.050 -0.050 0.000 0.849 167 N CB -0.347 38.171 38.487 0.051 0.000 0.992 167 N HN 0.228 nan 8.380 nan 0.000 0.460 168 L N 0.232 121.266 121.223 -0.315 0.000 2.263 168 L HA -0.002 4.338 4.340 -0.000 0.000 0.216 168 L C 1.473 177.949 176.870 -0.657 0.000 1.111 168 L CA 1.307 55.847 54.840 -0.499 0.000 0.773 168 L CB -0.544 41.330 42.059 -0.307 0.000 0.906 168 L HN 0.350 nan 8.230 nan 0.000 0.439 169 L N -1.506 119.488 121.223 -0.381 0.000 3.122 169 L HA 0.145 4.485 4.340 -0.000 0.000 0.274 169 L C 0.710 177.505 176.870 -0.126 0.000 1.222 169 L CA -0.199 54.507 54.840 -0.222 0.000 1.028 169 L CB 0.049 42.035 42.059 -0.122 0.000 1.386 169 L HN 0.164 nan 8.230 nan 0.000 0.578 170 T N -2.814 111.660 114.554 -0.132 0.000 2.849 170 T HA 0.367 4.717 4.350 -0.000 0.000 0.284 170 T C -2.495 172.141 174.700 -0.106 0.000 1.004 170 T CA -1.658 60.309 62.100 -0.221 0.000 1.021 170 T CB 0.816 69.588 68.868 -0.160 0.000 1.013 170 T HN -0.197 nan 8.240 nan 0.000 0.527 171 P HA 0.162 nan 4.420 nan 0.000 0.265 171 P C -0.673 176.714 177.300 0.145 0.000 1.187 171 P CA -0.313 62.711 63.100 -0.126 0.000 0.766 171 P CB 0.303 31.752 31.700 -0.418 0.000 0.820 172 V N 5.690 125.680 119.914 0.127 0.000 2.432 172 V HA 0.114 4.234 4.120 -0.000 0.000 0.271 172 V C 0.846 176.997 176.094 0.095 0.000 1.046 172 V CA -0.326 61.963 62.300 -0.018 0.000 0.945 172 V CB 0.151 31.868 31.823 -0.177 0.000 0.992 172 V HN 0.415 nan 8.190 nan 0.000 0.471 173 I N 5.048 125.609 120.570 -0.015 0.000 2.741 173 I HA -0.027 4.142 4.170 -0.000 0.000 0.288 173 I C 1.180 177.144 176.117 -0.256 0.000 1.192 173 I CA 0.615 61.739 61.300 -0.294 0.000 1.426 173 I CB 0.309 38.244 38.000 -0.109 0.000 1.367 173 I HN 0.775 nan 8.210 nan 0.000 0.563 174 E N 4.943 124.887 120.200 -0.426 0.000 2.372 174 E HA 0.141 4.491 4.350 -0.000 0.000 0.201 174 E C -0.045 176.471 176.600 -0.141 0.000 0.938 174 E CA 0.263 56.539 56.400 -0.207 0.000 0.944 174 E CB 0.541 30.145 29.700 -0.160 0.000 0.937 174 E HN 0.541 nan 8.360 nan 0.000 0.495 175 K N 0.793 121.096 120.400 -0.163 0.000 2.400 175 K HA 0.487 4.807 4.320 -0.000 0.000 0.246 175 K C -1.050 175.529 176.600 -0.034 0.000 0.995 175 K CA -0.775 55.458 56.287 -0.089 0.000 0.840 175 K CB 2.989 35.423 32.500 -0.109 0.000 1.293 175 K HN -0.209 nan 8.250 nan 0.000 0.445 176 V N 1.995 121.889 119.914 -0.033 0.000 2.439 176 V HA 0.224 4.344 4.120 -0.000 0.000 0.282 176 V C -0.055 175.984 176.094 -0.092 0.000 1.039 176 V CA -0.737 61.566 62.300 0.005 0.000 0.913 176 V CB 1.173 33.008 31.823 0.021 0.000 0.983 176 V HN 0.617 nan 8.190 nan 0.000 0.460 177 K N 6.069 126.394 120.400 -0.125 0.000 2.339 177 K HA 0.301 4.621 4.320 -0.000 0.000 0.286 177 K C -2.490 174.076 176.600 -0.056 0.000 1.050 177 K CA -1.600 54.563 56.287 -0.207 0.000 0.956 177 K CB 0.872 33.210 32.500 -0.269 0.000 0.990 177 K HN 0.371 nan 8.250 nan 0.000 0.475 178 P HA -0.050 nan 4.420 nan 0.000 0.261 178 P C 0.126 177.428 177.300 0.003 0.000 1.173 178 P CA 0.952 64.040 63.100 -0.019 0.000 0.760 178 P CB 0.545 32.230 31.700 -0.024 0.000 0.783 179 G N 1.157 109.967 108.800 0.016 0.000 2.143 179 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.249 179 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.249 179 G C -0.029 174.901 174.900 0.050 0.000 0.981 179 G CA 0.028 45.144 45.100 0.027 0.000 0.665 179 G HN 0.644 nan 8.290 nan 0.000 0.528 180 E N -0.446 119.795 120.200 0.069 0.000 2.343 180 E HA 0.519 4.869 4.350 -0.000 0.000 0.270 180 E C -0.067 176.611 176.600 0.129 0.000 0.895 180 E CA -0.759 55.715 56.400 0.123 0.000 0.767 180 E CB 1.187 30.991 29.700 0.173 0.000 1.248 180 E HN 0.301 nan 8.360 nan 0.000 0.440 181 Q N 0.650 120.539 119.800 0.149 0.000 2.354 181 Q HA 0.170 4.510 4.340 -0.000 0.000 0.244 181 Q C -0.390 175.679 176.000 0.115 0.000 0.969 181 Q CA -0.071 55.770 55.803 0.064 0.000 0.885 181 Q CB 1.338 30.058 28.738 -0.031 0.000 1.241 181 Q HN 0.411 nan 8.270 nan 0.000 0.461 182 S N 0.843 116.551 115.700 0.014 0.000 2.564 182 S HA 0.148 4.618 4.470 -0.000 0.000 0.278 182 S C -0.442 174.107 174.600 -0.085 0.000 1.333 182 S CA -0.167 58.063 58.200 0.051 0.000 1.048 182 S CB 0.222 63.422 63.200 0.000 0.000 0.900 182 S HN 0.517 nan 8.310 nan 0.000 0.505 183 F N 3.327 123.304 119.950 0.044 0.000 2.791 183 F HA 0.313 4.839 4.527 -0.000 0.000 0.316 183 F C 0.125 175.922 175.800 -0.005 0.000 1.134 183 F CA -0.462 57.551 58.000 0.022 0.000 1.222 183 F CB 0.478 39.490 39.000 0.021 0.000 1.034 183 F HN 0.291 nan 8.300 nan 0.000 0.516 184 V N 0.940 120.913 119.914 0.097 0.000 2.694 184 V HA 0.284 4.404 4.120 -0.000 0.000 0.306 184 V C 1.321 177.414 176.094 -0.002 0.000 1.054 184 V CA 1.365 63.682 62.300 0.029 0.000 1.161 184 V CB 0.253 32.076 31.823 0.001 0.000 0.916 184 V HN 0.719 nan 8.190 nan 0.000 0.490 185 G N 3.184 111.965 108.800 -0.032 0.000 2.253 185 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.251 185 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.251 185 G C 0.251 175.104 174.900 -0.078 0.000 0.998 185 G CA 0.257 45.321 45.100 -0.060 0.000 0.621 185 G HN 0.648 nan 8.290 nan 0.000 0.524 186 Q N 0.422 120.218 119.800 -0.006 0.000 2.312 186 Q HA 0.402 4.741 4.340 -0.000 0.000 0.236 186 Q C -0.104 175.899 176.000 0.005 0.000 0.965 186 Q CA -0.580 55.251 55.803 0.047 0.000 0.894 186 Q CB 0.614 29.462 28.738 0.182 0.000 1.225 186 Q HN 0.501 nan 8.270 nan 0.000 0.478 187 H N 0.103 119.219 119.070 0.076 0.000 2.525 187 H HA 0.251 4.806 4.556 -0.000 0.000 0.339 187 H C -0.129 175.243 175.328 0.073 0.000 1.109 187 H CA -0.200 55.882 56.048 0.058 0.000 1.352 187 H CB 1.287 31.068 29.762 0.032 0.000 1.461 187 H HN 0.769 nan 8.280 nan 0.000 0.533 188 A N 2.403 125.346 122.820 0.205 0.000 2.504 188 A HA 0.352 4.672 4.320 -0.000 0.000 0.242 188 A C 0.431 178.133 177.584 0.197 0.000 1.100 188 A CA 0.255 52.408 52.037 0.193 0.000 0.786 188 A CB -0.094 19.073 19.000 0.278 0.000 1.050 188 A HN 0.808 nan 8.150 nan 0.000 0.512 189 A N -0.387 122.540 122.820 0.177 0.000 2.322 189 A HA 0.480 4.800 4.320 -0.000 0.000 0.269 189 A C 1.520 179.220 177.584 0.193 0.000 1.094 189 A CA 0.344 52.466 52.037 0.142 0.000 0.807 189 A CB -0.165 18.884 19.000 0.082 0.000 1.047 189 A HN 1.669 nan 8.150 nan 0.000 0.487 190 T N -0.499 114.124 114.554 0.115 0.000 2.962 190 T HA 0.367 4.717 4.350 -0.000 0.000 0.270 190 T C 1.088 175.794 174.700 0.010 0.000 1.088 190 T CA 1.096 63.267 62.100 0.119 0.000 1.127 190 T CB -0.861 68.019 68.868 0.021 0.000 0.883 190 T HN 2.643 nan 8.240 nan 0.000 0.493 191 G N -0.313 108.451 108.800 -0.060 0.000 2.719 191 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.686 191 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.686 191 G C 0.688 175.488 174.900 -0.167 0.000 1.201 191 G CA -0.352 44.672 45.100 -0.126 0.000 0.768 191 G HN 1.070 nan 8.290 nan 0.000 0.629 192 C N 0.495 119.690 119.300 -0.174 0.000 2.450 192 C HA 0.230 4.690 4.460 -0.000 0.000 0.279 192 C C 2.904 177.809 174.990 -0.141 0.000 1.335 192 C CA 1.812 60.701 59.018 -0.214 0.000 1.749 192 C CB -1.457 26.193 27.740 -0.149 0.000 1.963 192 C HN 2.080 nan 8.230 nan 0.000 0.501 193 V N 1.811 121.679 119.914 -0.076 0.000 2.667 193 V HA 0.152 4.271 4.120 -0.000 0.000 0.252 193 V C 2.598 178.684 176.094 -0.013 0.000 1.065 193 V CA 2.071 64.390 62.300 0.032 0.000 1.083 193 V CB -1.140 30.717 31.823 0.056 0.000 0.692 193 V HN 0.551 nan 8.190 nan 0.000 0.468 194 A N 0.506 123.275 122.820 -0.085 0.000 1.897 194 A HA -0.082 4.238 4.320 -0.000 0.000 0.215 194 A C 2.333 179.869 177.584 -0.079 0.000 1.181 194 A CA 2.335 54.319 52.037 -0.088 0.000 0.620 194 A CB -1.157 17.794 19.000 -0.082 0.000 0.821 194 A HN 0.551 nan 8.150 nan 0.000 0.443 195 T N 0.203 114.689 114.554 -0.114 0.000 2.770 195 T HA 0.047 4.397 4.350 -0.000 0.000 0.263 195 T C 2.270 176.917 174.700 -0.088 0.000 1.039 195 T CA 1.463 63.489 62.100 -0.124 0.000 1.142 195 T CB -0.435 68.277 68.868 -0.260 0.000 0.868 195 T HN 0.556 nan 8.240 nan 0.000 0.435 196 A N 1.304 124.056 122.820 -0.113 0.000 1.902 196 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 196 A C 2.533 180.096 177.584 -0.036 0.000 1.181 196 A CA 2.121 54.087 52.037 -0.118 0.000 0.623 196 A CB -1.240 17.646 19.000 -0.191 0.000 0.818 196 A HN 0.475 nan 8.150 nan 0.000 0.443 197 T N 0.187 114.753 114.554 0.019 0.000 2.737 197 T HA 0.019 4.369 4.350 -0.000 0.000 0.265 197 T C 2.240 176.902 174.700 -0.063 0.000 1.038 197 T CA 1.520 63.605 62.100 -0.025 0.000 1.144 197 T CB -0.441 68.366 68.868 -0.102 0.000 0.866 197 T HN 0.593 nan 8.240 nan 0.000 0.434 198 A N 1.483 124.290 122.820 -0.022 0.000 1.933 198 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 198 A C 2.298 179.991 177.584 0.183 0.000 1.175 198 A CA 1.395 53.478 52.037 0.077 0.000 0.628 198 A CB -0.582 18.494 19.000 0.127 0.000 0.814 198 A HN 0.555 nan 8.150 nan 0.000 0.444 199 Q N -0.481 119.361 119.800 0.070 0.000 2.050 199 Q HA -0.112 4.227 4.340 -0.000 0.000 0.202 199 Q C 2.060 177.988 176.000 -0.119 0.000 0.980 199 Q CA 1.546 57.240 55.803 -0.181 0.000 0.840 199 Q CB -0.367 28.199 28.738 -0.287 0.000 0.898 199 Q HN 0.750 nan 8.270 nan 0.000 0.424 200 I N 0.420 120.940 120.570 -0.083 0.000 2.286 200 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 200 I C 2.389 178.541 176.117 0.059 0.000 1.115 200 I CA 1.169 62.440 61.300 -0.048 0.000 1.392 200 I CB -0.243 37.740 38.000 -0.028 0.000 1.065 200 I HN 0.263 nan 8.210 nan 0.000 0.418 201 M N 0.227 119.847 119.600 0.034 0.000 2.175 201 M HA -0.191 4.289 4.480 -0.000 0.000 0.264 201 M C 2.325 178.555 176.300 -0.116 0.000 1.063 201 M CA 1.537 56.869 55.300 0.054 0.000 1.119 201 M CB -0.302 32.294 32.600 -0.007 0.000 1.377 201 M HN 0.017 nan 8.290 nan 0.000 0.415 202 K N 0.278 120.682 120.400 0.007 0.000 2.155 202 K HA -0.172 4.147 4.320 -0.000 0.000 0.203 202 K C 1.711 178.218 176.600 -0.155 0.000 1.052 202 K CA 1.382 57.667 56.287 -0.002 0.000 0.948 202 K CB -0.718 31.946 32.500 0.273 0.000 0.728 202 K HN 0.321 nan 8.250 nan 0.000 0.448 203 Y N 0.355 120.498 120.300 -0.261 0.000 2.315 203 Y HA -0.203 4.346 4.550 -0.000 0.000 0.288 203 Y C 1.324 176.977 175.900 -0.412 0.000 1.154 203 Y CA 1.971 59.858 58.100 -0.355 0.000 1.229 203 Y CB 0.047 38.229 38.460 -0.463 0.000 0.980 203 Y HN 0.289 nan 8.280 nan 0.000 0.540 204 H N -0.726 118.228 119.070 -0.194 0.000 2.586 204 H HA 0.170 4.725 4.556 -0.000 0.000 0.273 204 H C 0.246 175.324 175.328 -0.416 0.000 0.997 204 H CA 0.425 56.317 56.048 -0.260 0.000 1.177 204 H CB -0.092 29.644 29.762 -0.044 0.000 1.471 204 H HN 0.283 nan 8.280 nan 0.000 0.538 205 N N 0.781 119.118 118.700 -0.604 0.000 2.707 205 N HA -0.277 4.463 4.740 -0.000 0.000 0.253 205 N C -0.891 173.792 175.510 -1.379 0.000 0.998 205 N CA 0.902 53.175 53.050 -1.294 0.000 0.751 205 N CB -1.416 36.723 38.487 -0.580 0.000 0.920 205 N HN 0.478 nan 8.380 nan 0.000 0.539 206 Y N -0.416 119.218 120.300 -1.109 0.000 2.562 206 Y HA 0.540 5.090 4.550 -0.000 0.000 0.345 206 Y C -2.523 173.453 175.900 0.128 0.000 1.045 206 Y CA -1.698 56.178 58.100 -0.373 0.000 1.028 206 Y CB 1.985 40.209 38.460 -0.394 0.000 1.297 206 Y HN -0.101 nan 8.280 nan 0.000 0.463 207 P HA 0.284 nan 4.420 nan 0.000 0.297 207 P C -1.022 176.440 177.300 0.270 0.000 1.303 207 P CA 0.148 62.773 63.100 -0.792 0.000 0.753 207 P CB 1.816 33.229 31.700 -0.479 0.000 1.281 208 N N -1.825 116.972 118.700 0.162 0.000 2.510 208 N HA 0.081 4.821 4.740 -0.000 0.000 0.186 208 N C 0.135 175.741 175.510 0.160 0.000 1.051 208 N CA 0.279 53.522 53.050 0.321 0.000 0.877 208 N CB 0.386 39.010 38.487 0.229 0.000 1.183 208 N HN 0.265 nan 8.380 nan 0.000 0.443 209 K N 0.825 121.268 120.400 0.072 0.000 2.358 209 K HA 0.353 4.673 4.320 -0.000 0.000 0.260 209 K C -0.504 176.106 176.600 0.017 0.000 0.956 209 K CA -0.622 55.660 56.287 -0.009 0.000 0.834 209 K CB 2.117 34.617 32.500 0.000 0.000 1.102 209 K HN 0.006 nan 8.250 nan 0.000 0.431 210 G N 2.394 111.158 108.800 -0.059 0.000 2.432 210 G HA2 0.020 3.980 3.960 -0.000 0.000 0.239 210 G HA3 0.020 3.980 3.960 -0.000 0.000 0.239 210 G C 0.658 175.554 174.900 -0.006 0.000 1.291 210 G CA -0.315 44.815 45.100 0.049 0.000 0.863 210 G HN 0.623 nan 8.290 nan 0.000 0.560 211 L N 0.674 121.891 121.223 -0.010 0.000 2.189 211 L HA 0.365 4.705 4.340 -0.000 0.000 0.199 211 L C 1.214 178.062 176.870 -0.038 0.000 1.074 211 L CA 0.892 55.724 54.840 -0.014 0.000 0.783 211 L CB 0.086 42.155 42.059 0.016 0.000 0.955 211 L HN 0.481 nan 8.230 nan 0.000 0.460 212 K N 0.243 120.593 120.400 -0.082 0.000 2.468 212 K HA 0.194 4.514 4.320 -0.000 0.000 0.252 212 K C -1.160 175.398 176.600 -0.070 0.000 0.932 212 K CA -0.807 55.448 56.287 -0.052 0.000 0.794 212 K CB 1.747 34.232 32.500 -0.025 0.000 1.241 212 K HN -0.093 nan 8.250 nan 0.000 0.428 213 D N 1.526 121.913 120.400 -0.020 0.000 2.354 213 D HA 0.043 4.683 4.640 -0.000 0.000 0.238 213 D C -0.815 175.515 176.300 0.050 0.000 1.250 213 D CA 0.696 54.679 54.000 -0.027 0.000 0.911 213 D CB 0.339 41.195 40.800 0.092 0.000 1.163 213 D HN 0.347 nan 8.370 nan 0.000 0.456 214 Y N -1.068 119.143 120.300 -0.147 0.000 2.588 214 Y HA 0.430 4.979 4.550 -0.000 0.000 0.343 214 Y C -0.658 175.282 175.900 0.067 0.000 1.065 214 Y CA -0.446 57.625 58.100 -0.047 0.000 1.038 214 Y CB 2.316 40.721 38.460 -0.092 0.000 1.297 214 Y HN 0.300 nan 8.280 nan 0.000 0.467 215 T N 3.715 118.000 114.554 -0.448 0.000 2.885 215 T HA 0.646 4.996 4.350 -0.000 0.000 0.322 215 T C -2.214 172.430 174.700 -0.093 0.000 1.387 215 T CA -0.335 61.746 62.100 -0.031 0.000 1.041 215 T CB 0.813 69.733 68.868 0.087 0.000 1.287 215 T HN 0.784 nan 8.240 nan 0.000 0.491 216 Y N -0.883 119.387 120.300 -0.051 0.000 2.677 216 Y HA 0.692 5.242 4.550 -0.000 0.000 0.334 216 Y C -1.141 174.783 175.900 0.040 0.000 1.196 216 Y CA -1.080 57.017 58.100 -0.005 0.000 1.059 216 Y CB 1.031 39.569 38.460 0.129 0.000 1.315 216 Y HN 0.496 nan 8.280 nan 0.000 0.455 217 T N 3.931 118.472 114.554 -0.022 0.000 2.771 217 T HA 0.361 4.711 4.350 -0.000 0.000 0.281 217 T C -0.615 174.056 174.700 -0.049 0.000 0.982 217 T CA -0.506 61.530 62.100 -0.106 0.000 0.978 217 T CB 1.003 69.868 68.868 -0.005 0.000 0.930 217 T HN 0.705 nan 8.240 nan 0.000 0.447 218 L N 3.727 124.866 121.223 -0.140 0.000 2.578 218 L HA 0.115 4.455 4.340 -0.000 0.000 0.279 218 L C 0.918 177.892 176.870 0.174 0.000 1.227 218 L CA 0.542 55.403 54.840 0.034 0.000 0.900 218 L CB 0.492 42.543 42.059 -0.014 0.000 1.144 218 L HN 0.714 nan 8.230 nan 0.000 0.496 219 S N 2.133 117.946 115.700 0.190 0.000 2.642 219 S HA -0.065 4.405 4.470 -0.000 0.000 0.308 219 S C 1.450 176.098 174.600 0.080 0.000 1.255 219 S CA 0.266 58.544 58.200 0.130 0.000 1.057 219 S CB 0.323 63.597 63.200 0.123 0.000 0.785 219 S HN 0.881 nan 8.310 nan 0.000 0.500 220 S N 3.360 119.014 115.700 -0.076 0.000 2.515 220 S HA -0.116 4.354 4.470 -0.000 0.000 0.231 220 S C 0.986 175.305 174.600 -0.468 0.000 0.987 220 S CA 0.780 58.723 58.200 -0.429 0.000 0.936 220 S CB -0.590 62.451 63.200 -0.265 0.000 0.766 220 S HN 0.925 nan 8.310 nan 0.000 0.528 221 N N 1.400 120.006 118.700 -0.156 0.000 2.314 221 N HA 0.063 4.803 4.740 -0.000 0.000 0.200 221 N C -0.147 175.378 175.510 0.023 0.000 1.135 221 N CA -0.340 52.660 53.050 -0.083 0.000 0.835 221 N CB -0.579 37.889 38.487 -0.032 0.000 0.989 221 N HN 0.271 nan 8.380 nan 0.000 0.478 222 N N 2.141 120.920 118.700 0.131 0.000 2.431 222 N HA 0.060 4.799 4.740 -0.000 0.000 0.265 222 N C -1.559 174.147 175.510 0.327 0.000 1.184 222 N CA -1.169 52.079 53.050 0.329 0.000 0.943 222 N CB 1.155 39.953 38.487 0.518 0.000 1.080 222 N HN 0.146 nan 8.380 nan 0.000 0.477 223 P HA -0.022 nan 4.420 nan 0.000 0.240 223 P C 0.166 177.296 177.300 -0.283 0.000 1.190 223 P CA 0.764 63.765 63.100 -0.166 0.000 0.781 223 P CB 0.035 31.502 31.700 -0.388 0.000 0.931 224 Y N -1.171 119.153 120.300 0.040 0.000 2.466 224 Y HA 0.271 4.821 4.550 -0.000 0.000 0.272 224 Y C 0.779 176.232 175.900 -0.746 0.000 1.169 224 Y CA -0.039 57.885 58.100 -0.294 0.000 1.285 224 Y CB -0.204 38.050 38.460 -0.344 0.000 1.078 224 Y HN -0.209 nan 8.280 nan 0.000 0.523 225 F N -0.610 119.393 119.950 0.089 0.000 2.599 225 F HA 0.360 4.887 4.527 -0.000 0.000 0.311 225 F C -0.100 175.536 175.800 -0.273 0.000 1.076 225 F CA -1.703 56.245 58.000 -0.086 0.000 0.937 225 F CB 0.995 39.916 39.000 -0.132 0.000 1.282 225 F HN -0.260 nan 8.300 nan 0.000 0.460 226 N N 0.804 119.471 118.700 -0.055 0.000 2.503 226 N HA 0.171 4.911 4.740 -0.000 0.000 0.267 226 N C -0.871 174.458 175.510 -0.302 0.000 1.214 226 N CA -0.077 52.917 53.050 -0.093 0.000 0.959 226 N CB 0.527 39.004 38.487 -0.016 0.000 1.142 226 N HN 0.546 nan 8.380 nan 0.000 0.455 227 H N 0.392 119.506 119.070 0.074 0.000 2.569 227 H HA 0.401 4.957 4.556 -0.000 0.000 0.357 227 H C -1.627 173.719 175.328 0.030 0.000 1.153 227 H CA -1.092 54.988 56.048 0.054 0.000 1.193 227 H CB 1.475 31.267 29.762 0.050 0.000 1.602 227 H HN 0.483 nan 8.280 nan 0.000 0.523 228 P HA 0.283 nan 4.420 nan 0.000 0.276 228 P C -0.843 176.465 177.300 0.012 0.000 1.244 228 P CA -0.656 62.512 63.100 0.113 0.000 0.801 228 P CB 1.506 33.244 31.700 0.063 0.000 1.006 229 K N 1.641 122.035 120.400 -0.010 0.000 2.545 229 K HA 0.353 4.673 4.320 -0.000 0.000 0.252 229 K C -0.973 175.544 176.600 -0.138 0.000 0.948 229 K CA -0.420 55.807 56.287 -0.101 0.000 0.827 229 K CB 0.652 33.042 32.500 -0.183 0.000 1.128 229 K HN 0.306 nan 8.250 nan 0.000 0.429 230 N N 4.444 123.064 118.700 -0.132 0.000 2.362 230 N HA 0.446 5.186 4.740 -0.000 0.000 0.298 230 N C -1.214 174.196 175.510 -0.166 0.000 1.048 230 N CA -0.572 52.382 53.050 -0.160 0.000 0.858 230 N CB 1.471 39.908 38.487 -0.084 0.000 1.218 230 N HN 0.287 nan 8.380 nan 0.000 0.488 231 L N 1.900 122.972 121.223 -0.251 0.000 2.346 231 L HA 0.595 4.935 4.340 -0.000 0.000 0.274 231 L C -0.639 176.311 176.870 0.134 0.000 1.007 231 L CA -0.733 54.050 54.840 -0.096 0.000 0.818 231 L CB 1.211 43.176 42.059 -0.157 0.000 1.284 231 L HN 0.447 nan 8.230 nan 0.000 0.424 232 F N 2.011 121.976 119.950 0.025 0.000 2.561 232 F HA 0.842 5.368 4.527 -0.000 0.000 0.313 232 F C -0.857 175.000 175.800 0.094 0.000 1.126 232 F CA -0.738 57.301 58.000 0.066 0.000 0.918 232 F CB 1.562 40.569 39.000 0.011 0.000 1.199 232 F HN 0.538 nan 8.300 nan 0.000 0.444 233 A N 4.314 126.671 122.820 -0.772 0.000 2.304 233 A HA 0.726 5.046 4.320 -0.000 0.000 0.314 233 A C -0.316 176.648 177.584 -1.032 0.000 1.187 233 A CA -0.292 51.378 52.037 -0.612 0.000 0.810 233 A CB 0.779 19.671 19.000 -0.180 0.000 1.183 233 A HN 1.358 nan 8.150 nan 0.000 0.487 234 A N 3.375 125.749 122.820 -0.743 0.000 3.117 234 A HA 0.378 4.698 4.320 -0.000 0.000 0.255 234 A C 1.101 178.574 177.584 -0.185 0.000 1.583 234 A CA -0.241 51.569 52.037 -0.378 0.000 1.234 234 A CB -1.159 17.872 19.000 0.052 0.000 1.076 234 A HN 0.849 nan 8.150 nan 0.000 0.653 235 I N 0.542 120.991 120.570 -0.201 0.000 2.145 235 I HA -0.362 3.808 4.170 -0.000 0.000 0.244 235 I C 2.872 178.920 176.117 -0.115 0.000 1.075 235 I CA 2.018 63.248 61.300 -0.118 0.000 1.332 235 I CB -0.252 37.641 38.000 -0.178 0.000 1.033 235 I HN 0.672 nan 8.210 nan 0.000 0.410 236 S N -0.200 115.446 115.700 -0.089 0.000 2.462 236 S HA -0.208 4.261 4.470 -0.000 0.000 0.243 236 S C 1.735 176.301 174.600 -0.056 0.000 1.003 236 S CA 1.682 59.849 58.200 -0.054 0.000 0.970 236 S CB -0.917 62.275 63.200 -0.013 0.000 0.762 236 S HN 0.642 nan 8.310 nan 0.000 0.510 237 T N -1.040 113.473 114.554 -0.069 0.000 3.176 237 T HA 0.359 4.709 4.350 -0.000 0.000 0.263 237 T C 0.459 175.080 174.700 -0.133 0.000 1.021 237 T CA -0.799 61.260 62.100 -0.069 0.000 0.905 237 T CB -0.076 68.777 68.868 -0.026 0.000 1.057 237 T HN 0.161 nan 8.240 nan 0.000 0.558 238 R N 1.558 121.923 120.500 -0.226 0.000 2.459 238 R HA 0.377 4.717 4.340 -0.000 0.000 0.281 238 R C -0.151 175.902 176.300 -0.411 0.000 1.050 238 R CA -0.300 55.550 56.100 -0.417 0.000 1.055 238 R CB 0.715 30.524 30.300 -0.819 0.000 1.045 238 R HN 0.344 nan 8.270 nan 0.000 0.495 239 Q N 2.815 122.386 119.800 -0.382 0.000 2.943 239 Q HA 0.164 4.504 4.340 -0.000 0.000 0.327 239 Q C -1.034 174.837 176.000 -0.214 0.000 0.937 239 Q CA -0.322 55.347 55.803 -0.223 0.000 0.914 239 Q CB 0.680 29.351 28.738 -0.112 0.000 1.339 239 Q HN 0.534 nan 8.270 nan 0.000 0.417 240 Y N 1.601 121.838 120.300 -0.106 0.000 2.834 240 Y HA -0.119 4.431 4.550 -0.000 0.000 0.355 240 Y C 1.300 176.961 175.900 -0.397 0.000 1.287 240 Y CA 0.126 58.020 58.100 -0.342 0.000 1.647 240 Y CB 0.188 38.397 38.460 -0.418 0.000 1.221 240 Y HN 0.246 nan 8.280 nan 0.000 0.519 241 N N 4.609 123.189 118.700 -0.201 0.000 2.719 241 N HA -0.022 4.717 4.740 -0.000 0.000 0.243 241 N C -0.339 175.084 175.510 -0.146 0.000 1.104 241 N CA -0.499 52.490 53.050 -0.101 0.000 0.981 241 N CB 0.090 38.553 38.487 -0.040 0.000 1.290 241 N HN 0.642 nan 8.380 nan 0.000 0.513 242 W N 2.225 123.590 121.300 0.109 0.000 3.003 242 W HA 0.076 4.736 4.660 -0.000 0.000 0.244 242 W C 1.334 177.896 176.519 0.071 0.000 1.304 242 W CA -0.124 57.276 57.345 0.092 0.000 1.420 242 W CB -0.426 29.085 29.460 0.084 0.000 1.127 242 W HN 0.544 nan 8.180 nan 0.000 0.702 243 N N -0.498 118.310 118.700 0.180 0.000 2.368 243 N HA -0.057 4.683 4.740 -0.000 0.000 0.178 243 N C 1.423 176.979 175.510 0.077 0.000 1.076 243 N CA 0.185 53.309 53.050 0.123 0.000 0.889 243 N CB 0.091 38.631 38.487 0.089 0.000 1.040 243 N HN 0.055 nan 8.380 nan 0.000 0.463 244 N N 0.764 119.494 118.700 0.050 0.000 2.409 244 N HA 0.120 4.860 4.740 -0.000 0.000 0.174 244 N C 0.093 175.647 175.510 0.073 0.000 1.037 244 N CA 0.412 53.482 53.050 0.033 0.000 0.898 244 N CB 0.587 39.075 38.487 0.001 0.000 1.010 244 N HN 0.166 nan 8.380 nan 0.000 0.445 245 I N 2.904 123.512 120.570 0.064 0.000 2.227 245 I HA 0.093 4.263 4.170 -0.000 0.000 0.297 245 I C 0.083 176.374 176.117 0.290 0.000 1.173 245 I CA -0.258 61.131 61.300 0.149 0.000 1.356 245 I CB -0.308 37.670 38.000 -0.036 0.000 1.485 245 I HN -0.149 nan 8.210 nan 0.000 0.604 246 L N 7.327 128.677 121.223 0.213 0.000 2.492 246 L HA 0.076 4.416 4.340 -0.000 0.000 0.280 246 L C -0.779 176.292 176.870 0.336 0.000 1.240 246 L CA -1.074 53.806 54.840 0.066 0.000 0.831 246 L CB -0.138 41.651 42.059 -0.450 0.000 1.100 246 L HN 0.340 nan 8.230 nan 0.000 0.505 247 P HA -0.052 nan 4.420 nan 0.000 0.229 247 P C 0.390 177.962 177.300 0.454 0.000 1.160 247 P CA 0.933 64.201 63.100 0.281 0.000 0.777 247 P CB 0.414 32.174 31.700 0.101 0.000 0.814 248 T N -1.828 112.974 114.554 0.413 0.000 2.886 248 T HA 0.473 4.822 4.350 -0.000 0.000 0.330 248 T C -2.226 172.620 174.700 0.243 0.000 1.488 248 T CA -0.516 61.899 62.100 0.525 0.000 1.054 248 T CB 0.762 69.868 68.868 0.396 0.000 1.348 248 T HN -0.293 nan 8.240 nan 0.000 0.489 249 Y N 1.381 121.810 120.300 0.216 0.000 2.485 249 Y HA 0.544 5.094 4.550 -0.000 0.000 0.345 249 Y C 1.430 177.382 175.900 0.087 0.000 0.998 249 Y CA -0.620 57.510 58.100 0.049 0.000 1.059 249 Y CB 2.417 40.772 38.460 -0.176 0.000 1.234 249 Y HN 0.716 nan 8.280 nan 0.000 0.461 250 S N -0.342 115.452 115.700 0.157 0.000 2.502 250 S HA 0.348 4.818 4.470 -0.000 0.000 0.215 250 S C 1.341 176.006 174.600 0.108 0.000 1.009 250 S CA 0.492 58.766 58.200 0.122 0.000 0.908 250 S CB 0.189 63.432 63.200 0.072 0.000 0.801 250 S HN 1.441 nan 8.310 nan 0.000 0.505 251 G N 1.547 110.413 108.800 0.109 0.000 2.179 251 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.220 251 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.220 251 G C 0.765 175.697 174.900 0.053 0.000 0.990 251 G CA 0.071 45.214 45.100 0.073 0.000 0.646 251 G HN 0.496 nan 8.290 nan 0.000 0.517 252 R N 0.197 120.727 120.500 0.050 0.000 2.397 252 R HA 0.276 4.616 4.340 -0.000 0.000 0.241 252 R C 0.198 176.515 176.300 0.028 0.000 0.914 252 R CA -0.173 55.947 56.100 0.033 0.000 1.071 252 R CB 0.324 30.640 30.300 0.026 0.000 1.116 252 R HN 0.389 nan 8.270 nan 0.000 0.524 253 E N 1.299 121.525 120.200 0.044 0.000 2.422 253 E HA -0.026 4.324 4.350 -0.000 0.000 0.260 253 E C 0.634 177.256 176.600 0.035 0.000 1.108 253 E CA 0.102 56.525 56.400 0.037 0.000 0.943 253 E CB 0.524 30.280 29.700 0.094 0.000 0.961 253 E HN 0.103 nan 8.360 nan 0.000 0.443 254 S N 1.121 116.835 115.700 0.024 0.000 2.502 254 S HA 0.090 4.560 4.470 -0.000 0.000 0.251 254 S C 0.833 175.445 174.600 0.019 0.000 1.254 254 S CA -0.192 58.018 58.200 0.017 0.000 0.989 254 S CB 0.137 63.344 63.200 0.010 0.000 1.015 254 S HN 0.445 nan 8.310 nan 0.000 0.529 255 N N -0.160 118.545 118.700 0.008 0.000 2.333 255 N HA 0.074 4.814 4.740 -0.000 0.000 0.178 255 N C 1.664 177.174 175.510 0.000 0.000 1.018 255 N CA 0.738 53.788 53.050 -0.001 0.000 0.882 255 N CB -0.907 37.577 38.487 -0.004 0.000 0.984 255 N HN 0.377 nan 8.380 nan 0.000 0.434 256 V N 0.936 120.854 119.914 0.007 0.000 2.295 256 V HA -0.227 3.892 4.120 -0.000 0.000 0.246 256 V C 2.125 178.234 176.094 0.024 0.000 1.049 256 V CA 1.607 63.911 62.300 0.007 0.000 1.024 256 V CB -0.545 31.282 31.823 0.006 0.000 0.648 256 V HN 0.235 nan 8.190 nan 0.000 0.447 257 Q N -0.122 119.712 119.800 0.058 0.000 2.079 257 Q HA -0.144 4.196 4.340 -0.000 0.000 0.200 257 Q C 2.322 178.463 176.000 0.235 0.000 0.974 257 Q CA 1.580 57.474 55.803 0.151 0.000 0.840 257 Q CB -0.218 28.599 28.738 0.131 0.000 0.898 257 Q HN 0.584 nan 8.270 nan 0.000 0.430 258 K N -0.158 120.310 120.400 0.113 0.000 2.025 258 K HA -0.130 4.189 4.320 -0.000 0.000 0.207 258 K C 2.074 178.574 176.600 -0.167 0.000 1.049 258 K CA 1.425 57.644 56.287 -0.114 0.000 0.933 258 K CB -0.240 32.198 32.500 -0.104 0.000 0.714 258 K HN 0.196 nan 8.250 nan 0.000 0.438 259 M N 1.801 121.349 119.600 -0.087 0.000 2.082 259 M HA -0.190 4.290 4.480 -0.000 0.000 0.258 259 M C 2.060 178.300 176.300 -0.100 0.000 1.069 259 M CA 1.960 57.208 55.300 -0.088 0.000 1.102 259 M CB -0.509 32.060 32.600 -0.050 0.000 1.336 259 M HN 0.114 nan 8.290 nan 0.000 0.404 260 A N 0.237 123.011 122.820 -0.076 0.000 1.849 260 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 260 A C 2.254 179.745 177.584 -0.155 0.000 1.202 260 A CA 2.377 54.361 52.037 -0.088 0.000 0.629 260 A CB -1.435 17.541 19.000 -0.041 0.000 0.834 260 A HN 0.679 nan 8.150 nan 0.000 0.447 261 I N 0.770 121.209 120.570 -0.217 0.000 2.179 261 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 261 I C 2.727 178.649 176.117 -0.325 0.000 1.088 261 I CA 2.421 63.509 61.300 -0.353 0.000 1.357 261 I CB -0.512 37.043 38.000 -0.741 0.000 1.051 261 I HN 0.465 nan 8.210 nan 0.000 0.409 262 S N -0.350 115.151 115.700 -0.332 0.000 2.402 262 S HA -0.297 4.173 4.470 -0.000 0.000 0.233 262 S C 2.037 176.545 174.600 -0.153 0.000 1.030 262 S CA 1.588 59.638 58.200 -0.249 0.000 1.003 262 S CB -0.878 62.172 63.200 -0.251 0.000 0.813 262 S HN 0.750 nan 8.310 nan 0.000 0.477 263 E N 0.434 120.559 120.200 -0.124 0.000 2.158 263 E HA -0.052 4.297 4.350 -0.000 0.000 0.191 263 E C 2.020 178.610 176.600 -0.017 0.000 0.982 263 E CA 0.693 57.063 56.400 -0.049 0.000 0.823 263 E CB -0.179 29.509 29.700 -0.021 0.000 0.766 263 E HN 0.497 nan 8.360 nan 0.000 0.468 264 L N 0.873 122.035 121.223 -0.102 0.000 1.994 264 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 264 L C 2.288 179.084 176.870 -0.124 0.000 1.071 264 L CA 1.736 56.462 54.840 -0.189 0.000 0.745 264 L CB -0.469 41.389 42.059 -0.335 0.000 0.892 264 L HN 0.193 nan 8.230 nan 0.000 0.431 265 M N -0.425 119.105 119.600 -0.116 0.000 2.144 265 M HA -0.210 4.270 4.480 -0.000 0.000 0.260 265 M C 2.357 178.661 176.300 0.007 0.000 1.067 265 M CA 1.886 57.148 55.300 -0.063 0.000 1.095 265 M CB -1.665 30.898 32.600 -0.061 0.000 1.365 265 M HN 0.511 nan 8.290 nan 0.000 0.406 266 A N 0.119 122.945 122.820 0.010 0.000 1.929 266 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 266 A C 1.807 179.454 177.584 0.106 0.000 1.176 266 A CA 1.669 53.740 52.037 0.056 0.000 0.628 266 A CB -0.494 18.510 19.000 0.007 0.000 0.816 266 A HN 0.411 nan 8.150 nan 0.000 0.444 267 D N -0.106 120.362 120.400 0.114 0.000 2.123 267 D HA -0.078 4.562 4.640 -0.000 0.000 0.200 267 D C 2.094 178.534 176.300 0.234 0.000 0.976 267 D CA 1.398 55.516 54.000 0.195 0.000 0.831 267 D CB -0.581 40.428 40.800 0.348 0.000 0.974 267 D HN 0.217 nan 8.370 nan 0.000 0.469 268 V N 1.277 121.283 119.914 0.154 0.000 2.295 268 V HA -0.154 3.966 4.120 -0.000 0.000 0.246 268 V C 2.587 178.682 176.094 0.001 0.000 1.049 268 V CA 2.056 64.398 62.300 0.071 0.000 1.024 268 V CB -1.134 30.624 31.823 -0.108 0.000 0.648 268 V HN 0.251 nan 8.190 nan 0.000 0.447 269 G N -0.436 108.382 108.800 0.030 0.000 2.450 269 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.220 269 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.220 269 G C 1.582 176.476 174.900 -0.010 0.000 1.130 269 G CA 0.972 46.083 45.100 0.017 0.000 0.760 269 G HN 0.498 nan 8.290 nan 0.000 0.557 270 I N 1.343 121.968 120.570 0.092 0.000 2.333 270 I HA -0.129 4.040 4.170 -0.000 0.000 0.246 270 I C 3.107 179.068 176.117 -0.260 0.000 1.106 270 I CA 1.189 62.556 61.300 0.113 0.000 1.411 270 I CB -0.164 38.047 38.000 0.351 0.000 1.082 270 I HN 0.320 nan 8.210 nan 0.000 0.420 271 S N 0.956 116.455 115.700 -0.336 0.000 2.440 271 S HA -0.143 4.327 4.470 -0.000 0.000 0.240 271 S C 1.567 175.675 174.600 -0.819 0.000 1.014 271 S CA 1.362 59.060 58.200 -0.837 0.000 0.980 271 S CB -0.870 62.095 63.200 -0.391 0.000 0.775 271 S HN 0.405 nan 8.310 nan 0.000 0.499 272 V N -2.212 117.399 119.914 -0.506 0.000 3.271 272 V HA 0.391 4.511 4.120 -0.000 0.000 0.327 272 V C -0.316 175.507 176.094 -0.452 0.000 1.389 272 V CA 0.019 62.068 62.300 -0.418 0.000 1.156 272 V CB -1.372 30.272 31.823 -0.298 0.000 1.103 272 V HN 0.266 nan 8.190 nan 0.000 0.453 273 D N -0.554 119.408 120.400 -0.730 0.000 2.723 273 D HA -0.229 4.411 4.640 -0.000 0.000 0.236 273 D C 0.147 176.081 176.300 -0.610 0.000 1.138 273 D CA 1.344 54.664 54.000 -1.133 0.000 0.676 273 D CB -1.366 39.178 40.800 -0.426 0.000 1.069 273 D HN 0.622 nan 8.370 nan 0.000 0.430 274 M N 1.093 120.383 119.600 -0.516 0.000 2.338 274 M HA 0.017 4.497 4.480 -0.000 0.000 0.360 274 M C -0.189 175.929 176.300 -0.303 0.000 1.547 274 M CA 0.106 55.129 55.300 -0.463 0.000 1.001 274 M CB 0.401 32.492 32.600 -0.849 0.000 2.008 274 M HN 0.064 nan 8.290 nan 0.000 0.464 275 D N 4.885 125.174 120.400 -0.184 0.000 2.402 275 D HA 0.131 4.770 4.640 -0.000 0.000 0.235 275 D C -1.289 174.984 176.300 -0.045 0.000 1.226 275 D CA 0.211 54.213 54.000 0.003 0.000 0.918 275 D CB -0.195 40.633 40.800 0.045 0.000 1.043 275 D HN 0.521 nan 8.370 nan 0.000 0.506 276 Y N 2.046 122.408 120.300 0.103 0.000 2.346 276 Y HA 0.510 5.060 4.550 -0.000 0.000 0.330 276 Y C 1.451 177.451 175.900 0.167 0.000 1.178 276 Y CA 0.458 58.617 58.100 0.098 0.000 1.331 276 Y CB 1.649 40.128 38.460 0.031 0.000 1.253 276 Y HN 0.480 nan 8.280 nan 0.000 0.529 277 G N 2.067 110.955 108.800 0.146 0.000 2.428 277 G HA2 0.186 4.145 3.960 -0.000 0.000 0.304 277 G HA3 0.186 4.145 3.960 -0.000 0.000 0.304 277 G C -2.632 172.016 174.900 -0.420 0.000 1.303 277 G CA -1.041 43.822 45.100 -0.394 0.000 0.825 277 G HN 0.240 nan 8.290 nan 0.000 0.484 278 P HA -0.040 nan 4.420 nan 0.000 0.218 278 P C 0.821 177.909 177.300 -0.353 0.000 1.146 278 P CA 2.107 64.766 63.100 -0.734 0.000 0.820 278 P CB 0.123 31.080 31.700 -1.237 0.000 0.778 279 S N -3.459 112.088 115.700 -0.255 0.000 2.595 279 S HA 0.680 5.150 4.470 -0.000 0.000 0.281 279 S C -0.752 173.813 174.600 -0.059 0.000 1.117 279 S CA -0.648 57.504 58.200 -0.081 0.000 0.873 279 S CB 1.924 65.106 63.200 -0.030 0.000 1.108 279 S HN -0.218 nan 8.310 nan 0.000 0.477 280 S N 0.321 116.000 115.700 -0.036 0.000 2.614 280 S HA 0.819 5.288 4.470 -0.000 0.000 0.288 280 S C -0.124 174.403 174.600 -0.122 0.000 1.137 280 S CA -0.663 57.480 58.200 -0.095 0.000 0.992 280 S CB 1.500 64.609 63.200 -0.152 0.000 1.026 280 S HN 1.190 nan 8.310 nan 0.000 0.486 281 G N 0.776 109.501 108.800 -0.125 0.000 2.498 281 G HA2 0.752 4.712 3.960 -0.000 0.000 0.312 281 G HA3 0.752 4.712 3.960 -0.000 0.000 0.312 281 G C -1.048 173.761 174.900 -0.153 0.000 1.230 281 G CA -0.650 44.377 45.100 -0.121 0.000 0.968 281 G HN 0.661 nan 8.290 nan 0.000 0.481 282 S N -1.153 114.460 115.700 -0.146 0.000 2.579 282 S HA 0.579 5.049 4.470 -0.000 0.000 0.272 282 S C 1.268 175.793 174.600 -0.126 0.000 1.141 282 S CA 0.481 58.590 58.200 -0.151 0.000 0.843 282 S CB 1.453 64.543 63.200 -0.184 0.000 1.122 282 S HN 1.509 nan 8.310 nan 0.000 0.468 283 A N 2.277 125.027 122.820 -0.117 0.000 1.948 283 A HA 0.383 4.702 4.320 -0.000 0.000 0.220 283 A C 1.747 179.275 177.584 -0.093 0.000 1.177 283 A CA 2.295 54.273 52.037 -0.098 0.000 0.636 283 A CB -1.758 17.190 19.000 -0.087 0.000 0.815 283 A HN 2.403 nan 8.150 nan 0.000 0.449 284 G N -2.211 106.525 108.800 -0.108 0.000 2.545 284 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.240 284 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.240 284 G C 1.068 175.859 174.900 -0.182 0.000 1.172 284 G CA 0.672 45.726 45.100 -0.076 0.000 0.949 284 G HN 0.912 nan 8.290 nan 0.000 0.574 285 S N 0.369 115.993 115.700 -0.127 0.000 2.444 285 S HA -0.339 4.131 4.470 -0.000 0.000 0.274 285 S C 2.810 177.266 174.600 -0.240 0.000 1.130 285 S CA 4.285 62.348 58.200 -0.228 0.000 1.243 285 S CB -0.956 62.217 63.200 -0.046 0.000 1.166 285 S HN 2.156 nan 8.310 nan 0.000 0.439 286 S N 1.325 116.940 115.700 -0.141 0.000 2.419 286 S HA -0.058 4.412 4.470 -0.000 0.000 0.233 286 S C 1.748 176.269 174.600 -0.132 0.000 1.016 286 S CA 0.692 58.827 58.200 -0.110 0.000 0.974 286 S CB -0.220 62.940 63.200 -0.065 0.000 0.786 286 S HN 0.356 nan 8.310 nan 0.000 0.492 287 R N 0.535 120.930 120.500 -0.175 0.000 2.112 287 R HA 0.269 4.608 4.340 -0.000 0.000 0.216 287 R C 2.407 178.561 176.300 -0.243 0.000 1.080 287 R CA 0.973 56.957 56.100 -0.194 0.000 0.996 287 R CB -1.338 28.831 30.300 -0.219 0.000 0.902 287 R HN 0.424 nan 8.270 nan 0.000 0.449 288 V N 2.584 122.303 119.914 -0.324 0.000 2.332 288 V HA -0.307 3.812 4.120 -0.000 0.000 0.248 288 V C 2.585 178.484 176.094 -0.325 0.000 1.055 288 V CA 2.354 64.406 62.300 -0.413 0.000 1.038 288 V CB -0.569 30.771 31.823 -0.803 0.000 0.651 288 V HN 0.386 nan 8.190 nan 0.000 0.450 289 Q N 0.859 120.491 119.800 -0.279 0.000 2.083 289 Q HA -0.202 4.137 4.340 -0.000 0.000 0.198 289 Q C 2.204 178.143 176.000 -0.102 0.000 0.969 289 Q CA 1.982 57.679 55.803 -0.176 0.000 0.838 289 Q CB -0.592 28.070 28.738 -0.128 0.000 0.900 289 Q HN 0.538 nan 8.270 nan 0.000 0.436 290 R N 0.164 120.603 120.500 -0.101 0.000 2.090 290 R HA 0.032 4.372 4.340 -0.000 0.000 0.228 290 R C 2.099 178.356 176.300 -0.072 0.000 1.110 290 R CA 1.180 57.244 56.100 -0.061 0.000 0.973 290 R CB -0.407 29.862 30.300 -0.052 0.000 0.869 290 R HN 0.402 nan 8.270 nan 0.000 0.440 291 A N 1.006 123.753 122.820 -0.123 0.000 1.873 291 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 291 A C 2.129 179.721 177.584 0.013 0.000 1.186 291 A CA 0.975 52.936 52.037 -0.126 0.000 0.616 291 A CB -0.574 18.331 19.000 -0.158 0.000 0.823 291 A HN 0.328 nan 8.150 nan 0.000 0.442 292 L N -0.777 120.455 121.223 0.015 0.000 2.129 292 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 292 L C 2.594 179.568 176.870 0.174 0.000 1.087 292 L CA 1.779 56.639 54.840 0.033 0.000 0.757 292 L CB -0.293 41.621 42.059 -0.242 0.000 0.896 292 L HN 0.396 nan 8.230 nan 0.000 0.434 293 K N -0.664 119.801 120.400 0.109 0.000 2.078 293 K HA -0.050 4.270 4.320 -0.000 0.000 0.203 293 K C 2.020 178.681 176.600 0.102 0.000 1.043 293 K CA 0.838 57.209 56.287 0.140 0.000 0.960 293 K CB 0.023 32.577 32.500 0.089 0.000 0.761 293 K HN 0.247 nan 8.250 nan 0.000 0.448 294 E N 0.753 120.977 120.200 0.039 0.000 2.072 294 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 294 E C 1.606 178.183 176.600 -0.038 0.000 0.982 294 E CA 1.215 57.623 56.400 0.012 0.000 0.803 294 E CB 0.019 29.725 29.700 0.009 0.000 0.755 294 E HN 0.266 nan 8.360 nan 0.000 0.453 295 N N -0.213 118.402 118.700 -0.142 0.000 2.278 295 N HA -0.003 4.737 4.740 -0.000 0.000 0.181 295 N C 1.032 176.280 175.510 -0.436 0.000 1.023 295 N CA 0.728 53.551 53.050 -0.378 0.000 0.862 295 N CB 0.037 38.097 38.487 -0.712 0.000 1.003 295 N HN 0.022 nan 8.380 nan 0.000 0.431 296 F N -0.154 119.856 119.950 0.100 0.000 2.693 296 F HA 0.352 4.879 4.527 -0.000 0.000 0.303 296 F C 1.468 177.406 175.800 0.230 0.000 1.097 296 F CA -0.179 57.926 58.000 0.176 0.000 1.330 296 F CB 0.209 39.321 39.000 0.186 0.000 1.067 296 F HN 0.050 nan 8.300 nan 0.000 0.565 297 G N -0.237 108.745 108.800 0.303 0.000 2.179 297 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.257 297 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.257 297 G C 0.081 175.247 174.900 0.444 0.000 1.010 297 G CA -0.243 45.037 45.100 0.299 0.000 0.736 297 G HN 0.271 nan 8.290 nan 0.000 0.513 298 Y N 0.117 120.589 120.300 0.286 0.000 2.258 298 Y HA 0.360 4.910 4.550 -0.000 0.000 0.345 298 Y C 1.248 177.205 175.900 0.094 0.000 1.303 298 Y CA -0.670 57.567 58.100 0.229 0.000 1.537 298 Y CB 0.237 38.783 38.460 0.143 0.000 1.383 298 Y HN 0.212 nan 8.280 nan 0.000 0.606 299 N N 0.996 119.767 118.700 0.119 0.000 2.441 299 N HA -0.096 4.644 4.740 -0.000 0.000 0.251 299 N C 0.657 176.217 175.510 0.084 0.000 1.242 299 N CA 0.089 53.168 53.050 0.049 0.000 0.898 299 N CB 0.832 39.309 38.487 -0.017 0.000 1.100 299 N HN 0.517 nan 8.380 nan 0.000 0.443 300 Q N 1.031 120.866 119.800 0.057 0.000 2.364 300 Q HA -0.097 4.243 4.340 -0.000 0.000 0.209 300 Q C 1.599 177.644 176.000 0.074 0.000 0.977 300 Q CA 0.954 56.793 55.803 0.059 0.000 0.885 300 Q CB -0.407 28.352 28.738 0.036 0.000 0.941 300 Q HN 0.741 nan 8.270 nan 0.000 0.464 301 S N -1.042 114.705 115.700 0.078 0.000 2.447 301 S HA -0.013 4.457 4.470 -0.000 0.000 0.233 301 S C 1.087 175.808 174.600 0.202 0.000 1.006 301 S CA -0.074 58.200 58.200 0.124 0.000 0.957 301 S CB -0.266 62.984 63.200 0.083 0.000 0.773 301 S HN 0.040 nan 8.310 nan 0.000 0.507 302 V N 5.518 125.507 119.914 0.125 0.000 2.458 302 V HA 0.206 4.325 4.120 -0.000 0.000 0.287 302 V C 0.497 176.657 176.094 0.111 0.000 1.009 302 V CA 0.236 62.577 62.300 0.069 0.000 1.091 302 V CB -1.035 30.817 31.823 0.049 0.000 0.960 302 V HN 0.725 nan 8.190 nan 0.000 0.476 303 H N 3.424 122.482 119.070 -0.019 0.000 2.990 303 H HA 0.489 5.045 4.556 -0.000 0.000 0.336 303 H C -1.026 174.287 175.328 -0.024 0.000 1.306 303 H CA -1.073 54.965 56.048 -0.017 0.000 1.118 303 H CB 1.848 31.613 29.762 0.006 0.000 1.856 303 H HN 0.520 nan 8.280 nan 0.000 0.538 304 Q N 1.525 121.347 119.800 0.038 0.000 2.222 304 Q HA 0.592 4.932 4.340 -0.000 0.000 0.252 304 Q C -0.621 175.454 176.000 0.124 0.000 0.926 304 Q CA -0.886 54.908 55.803 -0.015 0.000 0.899 304 Q CB 1.208 29.946 28.738 0.001 0.000 1.250 304 Q HN 0.623 nan 8.270 nan 0.000 0.441 305 I N 0.270 120.897 120.570 0.096 0.000 2.647 305 I HA 0.553 4.722 4.170 -0.000 0.000 0.295 305 I C -1.312 174.994 176.117 0.315 0.000 1.078 305 I CA -1.052 60.417 61.300 0.282 0.000 1.048 305 I CB 2.324 40.467 38.000 0.239 0.000 1.239 305 I HN 0.449 nan 8.210 nan 0.000 0.421 306 N N 3.992 122.888 118.700 0.327 0.000 2.392 306 N HA 0.232 4.972 4.740 -0.000 0.000 0.283 306 N C 0.531 175.942 175.510 -0.164 0.000 1.003 306 N CA -0.683 52.418 53.050 0.085 0.000 0.892 306 N CB 2.400 40.910 38.487 0.039 0.000 1.193 306 N HN 0.682 nan 8.380 nan 0.000 0.487 307 R N 2.813 122.815 120.500 -0.829 0.000 2.140 307 R HA -0.160 4.180 4.340 -0.000 0.000 0.250 307 R C 1.703 177.616 176.300 -0.645 0.000 1.150 307 R CA 2.221 57.397 56.100 -1.540 0.000 0.966 307 R CB -0.963 28.629 30.300 -1.180 0.000 0.869 307 R HN 0.742 nan 8.270 nan 0.000 0.445 308 G N -1.004 107.589 108.800 -0.344 0.000 2.625 308 G HA2 -0.143 3.816 3.960 -0.000 0.000 0.214 308 G HA3 -0.143 3.816 3.960 -0.000 0.000 0.214 308 G C 0.442 175.293 174.900 -0.082 0.000 1.132 308 G CA 0.678 45.666 45.100 -0.188 0.000 0.782 308 G HN 0.353 nan 8.290 nan 0.000 0.538 309 D N -0.598 119.810 120.400 0.012 0.000 2.349 309 D HA 0.206 4.845 4.640 -0.000 0.000 0.214 309 D C -0.236 175.946 176.300 -0.197 0.000 1.063 309 D CA 0.097 54.056 54.000 -0.068 0.000 0.847 309 D CB 0.345 41.092 40.800 -0.088 0.000 0.933 309 D HN 0.220 nan 8.370 nan 0.000 0.513 310 F N 0.164 120.092 119.950 -0.036 0.000 2.620 310 F HA 0.296 4.823 4.527 -0.000 0.000 0.320 310 F C 0.577 176.395 175.800 0.030 0.000 1.069 310 F CA -1.418 56.620 58.000 0.064 0.000 0.953 310 F CB 1.158 40.318 39.000 0.267 0.000 1.322 310 F HN -0.375 nan 8.300 nan 0.000 0.479 311 S N 0.230 116.113 115.700 0.305 0.000 2.562 311 S HA 0.279 4.749 4.470 -0.000 0.000 0.275 311 S C 0.980 175.733 174.600 0.255 0.000 1.281 311 S CA -0.791 57.526 58.200 0.194 0.000 1.045 311 S CB 1.583 64.873 63.200 0.150 0.000 0.962 311 S HN 0.792 nan 8.310 nan 0.000 0.503 312 K N 1.032 121.543 120.400 0.185 0.000 2.077 312 K HA -0.286 4.034 4.320 -0.000 0.000 0.213 312 K C 1.881 178.640 176.600 0.266 0.000 1.051 312 K CA 2.174 58.597 56.287 0.227 0.000 0.929 312 K CB -0.246 32.352 32.500 0.165 0.000 0.715 312 K HN 0.668 nan 8.250 nan 0.000 0.451 313 Q N 0.529 120.454 119.800 0.208 0.000 2.079 313 Q HA -0.113 4.226 4.340 -0.000 0.000 0.200 313 Q C 1.689 177.814 176.000 0.209 0.000 0.974 313 Q CA 1.659 57.575 55.803 0.187 0.000 0.840 313 Q CB -0.120 28.703 28.738 0.140 0.000 0.898 313 Q HN 0.338 nan 8.270 nan 0.000 0.430 314 D N -0.803 119.753 120.400 0.260 0.000 2.178 314 D HA -0.144 4.496 4.640 -0.000 0.000 0.202 314 D C 1.193 177.667 176.300 0.290 0.000 0.974 314 D CA 0.562 54.752 54.000 0.317 0.000 0.841 314 D CB -0.245 40.820 40.800 0.441 0.000 0.953 314 D HN 0.369 nan 8.370 nan 0.000 0.478 315 W N 1.748 123.086 121.300 0.062 0.000 2.379 315 W HA -0.150 4.510 4.660 -0.000 0.000 0.307 315 W C 1.610 178.058 176.519 -0.118 0.000 1.200 315 W CA 1.028 58.260 57.345 -0.189 0.000 1.297 315 W CB 0.093 29.520 29.460 -0.054 0.000 1.140 315 W HN 0.005 nan 8.180 nan 0.000 0.507 316 E N 0.550 120.797 120.200 0.078 0.000 2.077 316 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 316 E C 2.362 178.953 176.600 -0.016 0.000 0.989 316 E CA 1.357 57.780 56.400 0.039 0.000 0.800 316 E CB -0.570 29.275 29.700 0.241 0.000 0.746 316 E HN 0.252 nan 8.360 nan 0.000 0.452 317 A N 1.524 124.360 122.820 0.027 0.000 1.978 317 A HA -0.250 4.069 4.320 -0.000 0.000 0.220 317 A C 2.132 179.681 177.584 -0.058 0.000 1.170 317 A CA 1.324 53.376 52.037 0.025 0.000 0.636 317 A CB -0.332 18.710 19.000 0.071 0.000 0.810 317 A HN 0.148 nan 8.150 nan 0.000 0.448 318 Q N -0.496 119.194 119.800 -0.184 0.000 2.079 318 Q HA -0.080 4.260 4.340 -0.000 0.000 0.200 318 Q C 2.170 177.984 176.000 -0.311 0.000 0.974 318 Q CA 1.429 57.062 55.803 -0.283 0.000 0.840 318 Q CB -0.295 28.113 28.738 -0.549 0.000 0.898 318 Q HN 0.803 nan 8.270 nan 0.000 0.430 319 I N 0.909 121.235 120.570 -0.406 0.000 2.286 319 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 319 I C 1.692 177.716 176.117 -0.155 0.000 1.104 319 I CA 0.841 61.915 61.300 -0.377 0.000 1.397 319 I CB -0.312 37.311 38.000 -0.628 0.000 1.072 319 I HN 0.048 nan 8.210 nan 0.000 0.417 320 D N 1.299 121.683 120.400 -0.027 0.000 2.123 320 D HA -0.234 4.406 4.640 -0.000 0.000 0.196 320 D C 2.053 178.367 176.300 0.024 0.000 0.992 320 D CA 1.293 55.343 54.000 0.083 0.000 0.833 320 D CB -0.250 40.618 40.800 0.114 0.000 0.954 320 D HN 0.295 nan 8.370 nan 0.000 0.455 321 K N 0.804 121.197 120.400 -0.012 0.000 2.032 321 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 321 K C 1.835 178.424 176.600 -0.018 0.000 1.048 321 K CA 1.102 57.384 56.287 -0.008 0.000 0.927 321 K CB 0.177 32.669 32.500 -0.013 0.000 0.712 321 K HN -0.050 nan 8.250 nan 0.000 0.441 322 E N 0.995 121.163 120.200 -0.054 0.000 2.058 322 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 322 E C 2.145 178.727 176.600 -0.031 0.000 0.997 322 E CA 1.186 57.553 56.400 -0.056 0.000 0.801 322 E CB -0.247 29.386 29.700 -0.112 0.000 0.746 322 E HN 0.409 nan 8.360 nan 0.000 0.450 323 L N 1.304 122.511 121.223 -0.027 0.000 2.201 323 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 323 L C 2.615 179.496 176.870 0.018 0.000 1.105 323 L CA 1.252 56.089 54.840 -0.005 0.000 0.775 323 L CB -0.577 41.503 42.059 0.036 0.000 0.913 323 L HN 0.129 nan 8.230 nan 0.000 0.440 324 S N -0.548 115.166 115.700 0.024 0.000 2.474 324 S HA -0.184 4.286 4.470 -0.000 0.000 0.235 324 S C 1.510 176.128 174.600 0.029 0.000 0.997 324 S CA 0.706 58.924 58.200 0.030 0.000 0.949 324 S CB -0.158 63.059 63.200 0.028 0.000 0.766 324 S HN 0.564 nan 8.310 nan 0.000 0.517 325 Q N 0.919 120.736 119.800 0.028 0.000 2.189 325 Q HA 0.282 4.622 4.340 -0.000 0.000 0.221 325 Q C -0.684 175.358 176.000 0.069 0.000 0.848 325 Q CA -0.444 55.382 55.803 0.039 0.000 1.007 325 Q CB 0.089 28.846 28.738 0.031 0.000 1.116 325 Q HN 0.462 nan 8.270 nan 0.000 0.481 326 N N 2.320 121.059 118.700 0.065 0.000 2.705 326 N HA -0.186 4.554 4.740 -0.000 0.000 0.255 326 N C -1.079 174.522 175.510 0.153 0.000 1.008 326 N CA 1.066 54.179 53.050 0.105 0.000 0.742 326 N CB -1.002 37.596 38.487 0.185 0.000 0.906 326 N HN 0.524 nan 8.380 nan 0.000 0.541 327 Q N -0.641 119.184 119.800 0.042 0.000 2.397 327 Q HA 0.345 4.685 4.340 -0.000 0.000 0.260 327 Q C -2.551 173.398 176.000 -0.084 0.000 1.002 327 Q CA -1.458 54.395 55.803 0.083 0.000 0.716 327 Q CB 2.088 30.883 28.738 0.096 0.000 1.258 327 Q HN 0.068 nan 8.270 nan 0.000 0.477 328 P HA -0.031 nan 4.420 nan 0.000 0.270 328 P C -0.761 176.444 177.300 -0.157 0.000 1.227 328 P CA -0.126 62.806 63.100 -0.280 0.000 0.788 328 P CB 0.684 32.131 31.700 -0.423 0.000 0.926 329 V N 1.948 121.755 119.914 -0.177 0.000 2.448 329 V HA 0.224 4.344 4.120 -0.000 0.000 0.295 329 V C -0.535 175.469 176.094 -0.149 0.000 1.025 329 V CA -0.667 61.543 62.300 -0.150 0.000 0.859 329 V CB 1.112 32.823 31.823 -0.187 0.000 0.988 329 V HN 0.402 nan 8.190 nan 0.000 0.431 330 Y N 5.572 125.750 120.300 -0.204 0.000 2.359 330 Y HA 0.484 5.034 4.550 -0.000 0.000 0.330 330 Y C -0.885 174.877 175.900 -0.229 0.000 1.143 330 Y CA 0.156 58.122 58.100 -0.223 0.000 1.318 330 Y CB 0.540 38.871 38.460 -0.216 0.000 1.234 330 Y HN 0.645 nan 8.280 nan 0.000 0.522 331 Y N 5.093 124.733 120.300 -1.100 0.000 2.588 331 Y HA 0.419 4.968 4.550 -0.000 0.000 0.343 331 Y C -1.181 174.011 175.900 -1.179 0.000 1.065 331 Y CA -0.684 56.867 58.100 -0.916 0.000 1.038 331 Y CB 1.653 39.517 38.460 -0.993 0.000 1.297 331 Y HN 0.729 nan 8.280 nan 0.000 0.467 332 Q N 2.027 121.457 119.800 -0.617 0.000 2.687 332 Q HA 0.691 5.030 4.340 -0.000 0.000 0.295 332 Q C -1.998 173.971 176.000 -0.053 0.000 0.920 332 Q CA -1.164 54.421 55.803 -0.363 0.000 0.766 332 Q CB 1.926 30.544 28.738 -0.200 0.000 1.467 332 Q HN 0.941 nan 8.270 nan 0.000 0.415 333 G N 0.559 109.459 108.800 0.167 0.000 2.590 333 G HA2 0.554 4.513 3.960 -0.000 0.000 0.310 333 G HA3 0.554 4.513 3.960 -0.000 0.000 0.310 333 G C -0.975 174.086 174.900 0.268 0.000 1.347 333 G CA -0.598 44.669 45.100 0.277 0.000 0.963 333 G HN 0.393 nan 8.290 nan 0.000 0.494 334 V N 1.269 121.299 119.914 0.194 0.000 2.509 334 V HA 0.834 4.953 4.120 -0.000 0.000 0.284 334 V C 0.944 177.082 176.094 0.074 0.000 1.047 334 V CA 0.286 62.631 62.300 0.075 0.000 0.952 334 V CB 1.024 32.834 31.823 -0.022 0.000 0.988 334 V HN 1.023 nan 8.190 nan 0.000 0.469 335 G N 2.563 111.366 108.800 0.004 0.000 2.866 335 G HA2 0.519 4.479 3.960 -0.000 0.000 0.289 335 G HA3 0.519 4.479 3.960 -0.000 0.000 0.289 335 G C -0.044 174.820 174.900 -0.061 0.000 1.396 335 G CA -0.568 44.574 45.100 0.071 0.000 0.848 335 G HN 0.508 nan 8.290 nan 0.000 0.515 336 K N -0.390 120.002 120.400 -0.013 0.000 1.971 336 K HA -0.136 4.184 4.320 -0.000 0.000 0.221 336 K C 2.607 179.178 176.600 -0.049 0.000 1.050 336 K CA 2.214 58.480 56.287 -0.034 0.000 0.967 336 K CB -0.911 31.591 32.500 0.003 0.000 0.733 336 K HN 0.641 nan 8.250 nan 0.000 0.445 337 V N -2.056 117.845 119.914 -0.022 0.000 3.207 337 V HA 0.044 4.164 4.120 -0.000 0.000 0.273 337 V C 0.906 176.925 176.094 -0.126 0.000 1.182 337 V CA 1.058 63.334 62.300 -0.041 0.000 1.186 337 V CB -1.797 30.032 31.823 0.010 0.000 0.801 337 V HN 0.486 nan 8.190 nan 0.000 0.548 338 G N -1.415 107.270 108.800 -0.192 0.000 2.362 338 G HA2 0.324 4.284 3.960 -0.000 0.000 0.517 338 G HA3 0.324 4.284 3.960 -0.000 0.000 0.517 338 G C -0.088 174.605 174.900 -0.345 0.000 1.256 338 G CA -0.369 44.598 45.100 -0.221 0.000 1.027 338 G HN 1.387 nan 8.290 nan 0.000 0.491 339 G N -0.550 108.114 108.800 -0.226 0.000 2.349 339 G HA2 0.516 4.475 3.960 -0.000 0.000 0.281 339 G HA3 0.516 4.475 3.960 -0.000 0.000 0.281 339 G C -0.036 174.763 174.900 -0.169 0.000 1.182 339 G CA -0.295 44.706 45.100 -0.165 0.000 0.899 339 G HN 0.706 nan 8.290 nan 0.000 0.455 340 H N 2.294 121.402 119.070 0.063 0.000 2.855 340 H HA 0.349 4.905 4.556 -0.000 0.000 0.238 340 H C 0.938 176.335 175.328 0.115 0.000 1.847 340 H CA 0.016 56.138 56.048 0.123 0.000 1.368 340 H CB 0.071 29.950 29.762 0.196 0.000 1.758 340 H HN 0.587 nan 8.280 nan 0.000 0.546 341 A N 2.276 125.128 122.820 0.054 0.000 2.272 341 A HA 0.657 4.977 4.320 -0.000 0.000 0.275 341 A C -0.166 177.363 177.584 -0.091 0.000 1.096 341 A CA -0.192 51.703 52.037 -0.236 0.000 0.822 341 A CB 0.451 19.209 19.000 -0.403 0.000 1.088 341 A HN 0.550 nan 8.150 nan 0.000 0.495 342 F N -3.005 116.671 119.950 -0.457 0.000 3.122 342 F HA 0.605 5.132 4.527 -0.000 0.000 0.325 342 F C -1.345 174.111 175.800 -0.573 0.000 1.162 342 F CA -1.284 56.409 58.000 -0.512 0.000 0.876 342 F CB 0.773 39.383 39.000 -0.650 0.000 1.429 342 F HN 0.377 nan 8.300 nan 0.000 0.484 343 V N 2.163 121.926 119.914 -0.252 0.000 2.540 343 V HA 0.496 4.615 4.120 -0.000 0.000 0.302 343 V C -0.403 175.502 176.094 -0.316 0.000 1.035 343 V CA -0.673 61.439 62.300 -0.312 0.000 0.873 343 V CB 1.701 33.346 31.823 -0.298 0.000 0.992 343 V HN 0.654 nan 8.190 nan 0.000 0.428 344 I N 4.914 125.309 120.570 -0.292 0.000 2.312 344 I HA 0.387 4.557 4.170 -0.000 0.000 0.290 344 I C -0.099 175.889 176.117 -0.215 0.000 1.008 344 I CA -0.021 61.117 61.300 -0.271 0.000 1.226 344 I CB 1.509 39.322 38.000 -0.312 0.000 1.371 344 I HN 0.866 nan 8.210 nan 0.000 0.468 345 D N 4.271 124.573 120.400 -0.163 0.000 2.594 345 D HA 0.275 4.915 4.640 -0.000 0.000 0.256 345 D C 0.009 176.297 176.300 -0.021 0.000 1.393 345 D CA -0.163 53.751 54.000 -0.144 0.000 0.797 345 D CB 0.930 41.594 40.800 -0.226 0.000 1.110 345 D HN 0.559 nan 8.370 nan 0.000 0.495 346 G N -0.746 108.108 108.800 0.089 0.000 2.550 346 G HA2 0.679 4.639 3.960 -0.000 0.000 0.293 346 G HA3 0.679 4.639 3.960 -0.000 0.000 0.293 346 G C -1.946 173.154 174.900 0.334 0.000 1.402 346 G CA -0.306 44.900 45.100 0.177 0.000 0.784 346 G HN 0.546 nan 8.290 nan 0.000 0.482 347 A N -0.307 122.738 122.820 0.375 0.000 2.566 347 A HA 0.631 4.951 4.320 -0.000 0.000 0.297 347 A C -0.213 177.516 177.584 0.241 0.000 1.059 347 A CA 0.236 52.477 52.037 0.340 0.000 0.691 347 A CB 1.624 20.691 19.000 0.113 0.000 1.282 347 A HN 0.969 nan 8.150 nan 0.000 0.401 348 D N 0.793 121.238 120.400 0.076 0.000 2.340 348 D HA 0.270 4.910 4.640 -0.000 0.000 0.220 348 D C 1.274 177.530 176.300 -0.073 0.000 1.039 348 D CA 1.054 54.931 54.000 -0.205 0.000 0.866 348 D CB 0.026 40.551 40.800 -0.459 0.000 0.913 348 D HN 1.794 nan 8.370 nan 0.000 0.523 349 G N 1.354 110.145 108.800 -0.016 0.000 2.353 349 G HA2 -0.405 3.554 3.960 -0.000 0.000 0.258 349 G HA3 -0.405 3.554 3.960 -0.000 0.000 0.258 349 G C 1.032 175.942 174.900 0.018 0.000 1.013 349 G CA 0.231 45.328 45.100 -0.005 0.000 0.622 349 G HN 0.473 nan 8.290 nan 0.000 0.535 350 R N 0.345 120.878 120.500 0.055 0.000 2.978 350 R HA 0.393 4.733 4.340 -0.000 0.000 0.298 350 R C 0.861 177.329 176.300 0.279 0.000 1.296 350 R CA 0.306 56.488 56.100 0.137 0.000 1.181 350 R CB -0.534 29.829 30.300 0.106 0.000 1.348 350 R HN 0.531 nan 8.270 nan 0.000 0.585 351 N N -0.509 118.256 118.700 0.107 0.000 2.818 351 N HA -0.192 4.548 4.740 -0.000 0.000 0.250 351 N C -1.330 174.089 175.510 -0.153 0.000 1.108 351 N CA 0.511 53.542 53.050 -0.032 0.000 0.745 351 N CB -0.662 37.831 38.487 0.010 0.000 1.104 351 N HN 0.129 nan 8.380 nan 0.000 0.557 352 F N 0.121 119.991 119.950 -0.134 0.000 2.508 352 F HA 0.526 5.053 4.527 -0.000 0.000 0.325 352 F C 0.093 175.872 175.800 -0.034 0.000 1.090 352 F CA -0.550 57.474 58.000 0.041 0.000 0.945 352 F CB 0.935 40.068 39.000 0.222 0.000 1.156 352 F HN -0.140 nan 8.300 nan 0.000 0.463 353 Y N 1.275 121.840 120.300 0.441 0.000 2.409 353 Y HA 0.277 4.827 4.550 -0.000 0.000 0.339 353 Y C 0.110 176.136 175.900 0.210 0.000 1.033 353 Y CA -0.761 57.515 58.100 0.294 0.000 1.094 353 Y CB 1.284 39.806 38.460 0.104 0.000 1.210 353 Y HN 0.488 nan 8.280 nan 0.000 0.456 354 H N 3.252 122.359 119.070 0.062 0.000 2.668 354 H HA 0.442 4.998 4.556 -0.000 0.000 0.303 354 H C -1.247 173.906 175.328 -0.291 0.000 1.074 354 H CA -0.295 55.511 56.048 -0.404 0.000 1.406 354 H CB 0.776 30.126 29.762 -0.686 0.000 1.442 354 H HN 0.431 nan 8.280 nan 0.000 0.482 355 V N 5.782 125.184 119.914 -0.853 0.000 2.581 355 V HA 0.115 4.235 4.120 -0.000 0.000 0.303 355 V C 0.269 175.665 176.094 -1.164 0.000 1.041 355 V CA -0.917 60.752 62.300 -1.050 0.000 0.907 355 V CB 1.737 32.638 31.823 -1.537 0.000 0.994 355 V HN 0.754 nan 8.190 nan 0.000 0.442 356 N N 2.809 120.945 118.700 -0.939 0.000 2.483 356 N HA 0.224 4.964 4.740 -0.000 0.000 0.267 356 N C -0.337 174.815 175.510 -0.598 0.000 0.998 356 N CA -0.525 52.162 53.050 -0.605 0.000 0.918 356 N CB 1.274 39.537 38.487 -0.374 0.000 1.215 356 N HN 0.687 nan 8.380 nan 0.000 0.500 357 W N 2.505 123.689 121.300 -0.193 0.000 3.310 357 W HA 0.295 4.955 4.660 -0.000 0.000 0.259 357 W C 1.543 177.866 176.519 -0.327 0.000 1.324 357 W CA -0.217 57.027 57.345 -0.168 0.000 1.636 357 W CB -0.181 29.297 29.460 0.030 0.000 1.104 357 W HN 0.746 nan 8.180 nan 0.000 0.722 358 G N 0.399 109.092 108.800 -0.178 0.000 2.370 358 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.293 358 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.293 358 G C -0.171 174.373 174.900 -0.594 0.000 0.992 358 G CA 0.269 45.161 45.100 -0.347 0.000 1.247 358 G HN 0.646 nan 8.290 nan 0.000 0.505 359 W N -1.303 120.011 121.300 0.023 0.000 1.460 359 W HA 0.419 5.079 4.660 -0.000 0.000 0.226 359 W C 1.439 177.977 176.519 0.032 0.000 0.808 359 W CA -0.414 56.937 57.345 0.009 0.000 1.278 359 W CB 0.541 30.000 29.460 -0.001 0.000 0.927 359 W HN 1.259 nan 8.180 nan 0.000 0.442 360 G N 0.261 109.202 108.800 0.235 0.000 2.217 360 G HA2 -0.084 3.875 3.960 -0.000 0.000 0.246 360 G HA3 -0.084 3.875 3.960 -0.000 0.000 0.246 360 G C 0.991 176.002 174.900 0.185 0.000 0.990 360 G CA 0.622 45.855 45.100 0.222 0.000 0.627 360 G HN 1.091 nan 8.290 nan 0.000 0.522 361 G N -1.992 106.938 108.800 0.217 0.000 2.705 361 G HA2 0.195 4.154 3.960 -0.000 0.000 0.193 361 G HA3 0.195 4.154 3.960 -0.000 0.000 0.193 361 G C 0.817 175.827 174.900 0.184 0.000 1.015 361 G CA 0.985 46.191 45.100 0.177 0.000 0.743 361 G HN 1.936 nan 8.290 nan 0.000 0.476 362 V N 1.576 121.571 119.914 0.134 0.000 2.673 362 V HA 0.435 4.555 4.120 -0.000 0.000 0.303 362 V C 1.451 177.548 176.094 0.005 0.000 1.046 362 V CA 2.268 64.586 62.300 0.031 0.000 1.126 362 V CB 0.977 32.754 31.823 -0.076 0.000 0.934 362 V HN 1.487 nan 8.190 nan 0.000 0.487 363 S N 2.347 117.987 115.700 -0.100 0.000 2.769 363 S HA -0.179 4.291 4.470 -0.000 0.000 0.264 363 S C 0.268 175.225 174.600 0.595 0.000 1.288 363 S CA 1.273 59.355 58.200 -0.196 0.000 1.378 363 S CB -1.456 61.211 63.200 -0.890 0.000 1.702 363 S HN 1.042 nan 8.310 nan 0.000 0.656 364 D N 0.914 121.676 120.400 0.604 0.000 2.390 364 D HA 0.538 5.178 4.640 -0.000 0.000 0.236 364 D C 0.937 177.653 176.300 0.693 0.000 1.189 364 D CA 1.815 56.149 54.000 0.556 0.000 0.887 364 D CB 0.501 41.489 40.800 0.313 0.000 1.198 364 D HN 0.670 nan 8.370 nan 0.000 0.444 365 G N -0.553 108.525 108.800 0.464 0.000 2.356 365 G HA2 0.151 4.111 3.960 -0.000 0.000 0.266 365 G HA3 0.151 4.111 3.960 -0.000 0.000 0.266 365 G C -1.583 173.314 174.900 -0.005 0.000 1.312 365 G CA -1.020 44.244 45.100 0.273 0.000 0.922 365 G HN 0.250 nan 8.290 nan 0.000 0.480 366 F N 0.496 120.288 119.950 -0.264 0.000 2.408 366 F HA 0.817 5.344 4.527 -0.000 0.000 0.344 366 F C -0.039 175.589 175.800 -0.287 0.000 1.112 366 F CA -0.235 57.639 58.000 -0.210 0.000 1.096 366 F CB 1.475 40.118 39.000 -0.595 0.000 1.129 366 F HN 0.295 nan 8.300 nan 0.000 0.486 367 F N 0.958 121.171 119.950 0.439 0.000 2.620 367 F HA 0.612 5.138 4.527 -0.000 0.000 0.320 367 F C -0.076 175.950 175.800 0.376 0.000 1.069 367 F CA -1.331 56.975 58.000 0.511 0.000 0.953 367 F CB 1.586 40.899 39.000 0.522 0.000 1.322 367 F HN 0.173 nan 8.300 nan 0.000 0.479 368 R N 1.208 122.015 120.500 0.512 0.000 2.428 368 R HA 0.428 4.767 4.340 -0.000 0.000 0.294 368 R C 0.788 177.414 176.300 0.543 0.000 1.000 368 R CA -0.589 55.627 56.100 0.193 0.000 0.960 368 R CB 1.083 31.289 30.300 -0.156 0.000 1.076 368 R HN 0.695 nan 8.270 nan 0.000 0.475 369 L N 1.324 122.818 121.223 0.451 0.000 2.265 369 L HA -0.157 4.183 4.340 -0.000 0.000 0.215 369 L C 0.145 177.239 176.870 0.374 0.000 1.117 369 L CA 1.175 56.313 54.840 0.497 0.000 0.782 369 L CB -0.660 41.679 42.059 0.468 0.000 0.914 369 L HN 0.744 nan 8.230 nan 0.000 0.441 370 D N -3.864 116.718 120.400 0.305 0.000 2.742 370 D HA 0.250 4.890 4.640 -0.000 0.000 0.262 370 D C -0.305 176.029 176.300 0.056 0.000 1.240 370 D CA -0.096 54.030 54.000 0.211 0.000 0.752 370 D CB 1.139 42.005 40.800 0.111 0.000 1.290 370 D HN -0.178 nan 8.370 nan 0.000 0.420 371 A N -0.082 122.724 122.820 -0.024 0.000 2.348 371 A HA 0.291 4.611 4.320 -0.000 0.000 0.224 371 A C 0.404 177.912 177.584 -0.126 0.000 1.227 371 A CA -0.141 51.764 52.037 -0.220 0.000 0.885 371 A CB -0.247 18.575 19.000 -0.295 0.000 0.933 371 A HN 0.387 nan 8.150 nan 0.000 0.506 372 L N 1.222 122.428 121.223 -0.027 0.000 2.543 372 L HA 0.002 4.342 4.340 -0.000 0.000 0.285 372 L C 0.467 177.364 176.870 0.045 0.000 1.236 372 L CA 0.381 55.227 54.840 0.010 0.000 0.871 372 L CB -0.432 41.648 42.059 0.035 0.000 1.121 372 L HN 0.410 nan 8.230 nan 0.000 0.501 373 N N 3.451 122.193 118.700 0.070 0.000 2.438 373 N HA 0.388 5.127 4.740 -0.000 0.000 0.282 373 N C -2.288 173.284 175.510 0.104 0.000 1.037 373 N CA -1.299 51.847 53.050 0.160 0.000 0.942 373 N CB 0.967 39.525 38.487 0.120 0.000 1.136 373 N HN 0.356 nan 8.380 nan 0.000 0.481 386 F N 3.724 123.625 119.950 -0.081 0.000 2.571 386 F HA 0.215 4.742 4.527 -0.000 0.000 0.384 386 F C 1.293 177.028 175.800 -0.107 0.000 1.058 386 F CA -0.194 57.735 58.000 -0.117 0.000 1.200 386 F CB 0.909 39.857 39.000 -0.088 0.000 1.077 386 F HN 0.471 nan 8.300 nan 0.000 0.558 387 N N 4.088 122.310 118.700 -0.797 0.000 2.205 387 N HA 0.101 4.841 4.740 -0.000 0.000 0.201 387 N C 1.162 176.200 175.510 -0.787 0.000 1.128 387 N CA 0.589 53.266 53.050 -0.622 0.000 0.867 387 N CB 0.182 38.402 38.487 -0.445 0.000 0.996 387 N HN 0.895 nan 8.380 nan 0.000 0.503 388 G N 1.076 108.869 108.800 -1.680 0.000 2.179 388 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.257 388 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.257 388 G C -0.256 174.646 174.900 0.002 0.000 1.010 388 G CA 0.309 44.927 45.100 -0.803 0.000 0.736 388 G HN 0.417 nan 8.290 nan 0.000 0.513 389 Y N -2.491 117.589 120.300 -0.365 0.000 3.491 389 Y HA -0.260 4.289 4.550 -0.000 0.000 0.215 389 Y C 1.274 177.076 175.900 -0.164 0.000 1.219 389 Y CA 1.026 59.018 58.100 -0.179 0.000 1.485 389 Y CB -2.359 36.067 38.460 -0.057 0.000 1.450 389 Y HN 0.728 nan 8.280 nan 0.000 0.603 390 Q N 0.680 120.415 119.800 -0.108 0.000 2.479 390 Q HA 0.409 4.749 4.340 -0.000 0.000 0.267 390 Q C 0.616 176.487 176.000 -0.215 0.000 1.071 390 Q CA 0.828 56.556 55.803 -0.125 0.000 0.935 390 Q CB 0.866 29.544 28.738 -0.099 0.000 1.295 390 Q HN 0.569 nan 8.270 nan 0.000 0.476 391 S N -0.975 114.570 115.700 -0.258 0.000 2.655 391 S HA 0.875 5.345 4.470 -0.000 0.000 0.266 391 S C -1.648 172.796 174.600 -0.262 0.000 1.149 391 S CA -0.543 57.575 58.200 -0.137 0.000 0.818 391 S CB 1.398 64.565 63.200 -0.056 0.000 1.130 391 S HN 0.852 nan 8.310 nan 0.000 0.476 392 A N -0.209 122.560 122.820 -0.085 0.000 2.586 392 A HA 0.775 5.095 4.320 -0.000 0.000 0.290 392 A C -1.790 175.745 177.584 -0.082 0.000 1.086 392 A CA -0.674 51.268 52.037 -0.158 0.000 0.665 392 A CB 1.248 20.034 19.000 -0.357 0.000 1.279 392 A HN 1.457 nan 8.150 nan 0.000 0.423 393 V N 1.583 121.477 119.914 -0.032 0.000 2.350 393 V HA 0.584 4.704 4.120 -0.000 0.000 0.285 393 V C 0.057 176.035 176.094 -0.194 0.000 1.014 393 V CA -0.193 62.012 62.300 -0.159 0.000 0.831 393 V CB 0.981 32.662 31.823 -0.237 0.000 1.000 393 V HN 1.313 nan 8.190 nan 0.000 0.433 394 V N 1.734 121.441 119.914 -0.345 0.000 3.166 394 V HA 1.037 5.157 4.120 -0.000 0.000 0.317 394 V C 0.878 176.815 176.094 -0.262 0.000 1.136 394 V CA -0.176 61.943 62.300 -0.302 0.000 1.035 394 V CB 1.341 32.963 31.823 -0.335 0.000 1.110 394 V HN 1.444 nan 8.190 nan 0.000 0.450 395 G N 0.793 109.520 108.800 -0.120 0.000 2.160 395 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.244 395 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.244 395 G C -0.182 174.718 174.900 0.000 0.000 1.022 395 G CA 0.296 45.384 45.100 -0.019 0.000 0.741 395 G HN 1.067 nan 8.290 nan 0.000 0.508 396 I N 1.042 121.609 120.570 -0.005 0.000 2.329 396 I HA 0.388 4.558 4.170 -0.000 0.000 0.295 396 I C 0.663 176.791 176.117 0.017 0.000 1.109 396 I CA 0.212 61.544 61.300 0.053 0.000 1.297 396 I CB 0.309 38.334 38.000 0.042 0.000 1.433 396 I HN 0.411 nan 8.210 nan 0.000 0.509 397 K N 5.798 126.199 120.400 0.002 0.000 2.568 397 K HA 0.615 4.935 4.320 -0.000 0.000 0.273 397 K C -3.213 173.146 176.600 -0.402 0.000 0.951 397 K CA -1.803 54.284 56.287 -0.335 0.000 0.854 397 K CB 1.474 33.833 32.500 -0.236 0.000 1.424 397 K HN -0.059 nan 8.250 nan 0.000 0.427 398 P HA 0.000 nan 4.420 nan 0.000 0.216 398 P CA 0.000 62.456 63.100 -1.073 0.000 0.800 398 P CB 0.000 30.959 31.700 -1.234 0.000 0.726