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 2ome_1_E DATA FIRST_RESID 33 DATA SEQUENCE RPLVALLDGR DCTVEMPILK DLATVAFCDA QSTQEIHEKV LNEAVGAMMY DATA SEQUENCE HTITLTREDL EKFKALRVIV RIGSGYDNVD IKAAGELGIA VCNIPSAAVE DATA SEQUENCE ETADSTICHI LNLYRRNTWL YQALREGTRV QSVEQIREVA SGAARIRGET DATA SEQUENCE LGLIGFGRTG QAVAVRAKAF GFSVIFYDPY LQDGIERSLG VQRVYTLQDL DATA SEQUENCE LYQSDCVSLH CNLNEHNHHL INDFTIKQMR QGAFLVNAAR GGLVDEKALA DATA SEQUENCE QALKEGRIRG AALDVHESEP FSFAQGPLKD APNLICTPHT AWYSEQASLE DATA SEQUENCE MREAAATEIR RAITGRIPES LRNCVNKEFF 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 33 R HA 0.000 nan 4.340 nan 0.000 0.208 33 R C 0.000 176.303 176.300 0.004 0.000 0.893 33 R CA 0.000 56.102 56.100 0.003 0.000 0.921 33 R CB 0.000 30.301 30.300 0.002 0.000 0.687 34 P HA 0.145 nan 4.420 nan 0.000 0.264 34 P C -0.375 176.930 177.300 0.008 0.000 1.179 34 P CA -0.260 62.845 63.100 0.008 0.000 0.763 34 P CB 0.807 32.511 31.700 0.007 0.000 0.806 35 L N 4.350 125.580 121.223 0.011 0.000 2.289 35 L HA 0.356 4.696 4.340 0.000 0.000 0.285 35 L C -0.674 176.206 176.870 0.016 0.000 1.049 35 L CA -0.448 54.399 54.840 0.012 0.000 0.804 35 L CB 1.449 43.516 42.059 0.014 0.000 1.195 35 L HN 0.112 nan 8.230 nan 0.000 0.428 36 V N 5.214 125.138 119.914 0.015 0.000 2.444 36 V HA 0.792 4.912 4.120 0.000 0.000 0.294 36 V C -0.021 176.090 176.094 0.029 0.000 1.022 36 V CA -0.480 61.830 62.300 0.016 0.000 0.850 36 V CB 1.401 33.230 31.823 0.010 0.000 0.992 36 V HN 0.964 nan 8.190 nan 0.000 0.426 37 A N 5.468 128.311 122.820 0.037 0.000 2.304 37 A HA 0.750 5.071 4.320 0.000 0.000 0.323 37 A C -0.639 176.985 177.584 0.066 0.000 1.195 37 A CA -0.512 51.561 52.037 0.059 0.000 0.826 37 A CB 0.976 20.024 19.000 0.080 0.000 1.184 37 A HN 0.878 nan 8.150 nan 0.000 0.496 38 L N 5.167 126.456 121.223 0.109 0.000 2.268 38 L HA 0.250 4.590 4.340 0.000 0.000 0.289 38 L C 0.390 177.351 176.870 0.151 0.000 1.064 38 L CA -0.541 54.372 54.840 0.121 0.000 0.824 38 L CB 0.354 42.526 42.059 0.188 0.000 1.202 38 L HN 0.877 nan 8.230 nan 0.000 0.433 39 L N 3.341 124.630 121.223 0.110 0.000 2.023 39 L HA -0.070 4.270 4.340 0.000 0.000 0.205 39 L C 0.839 177.798 176.870 0.148 0.000 1.073 39 L CA 1.078 55.995 54.840 0.127 0.000 0.745 39 L CB -0.364 41.764 42.059 0.114 0.000 0.900 39 L HN 0.717 nan 8.230 nan 0.000 0.435 40 D N -0.344 120.161 120.400 0.175 0.000 3.035 40 D HA 0.348 4.988 4.640 0.000 0.000 0.290 40 D C 0.204 176.634 176.300 0.216 0.000 1.360 40 D CA -0.126 53.979 54.000 0.174 0.000 0.862 40 D CB 0.467 41.349 40.800 0.136 0.000 1.078 40 D HN 0.146 nan 8.370 nan 0.000 0.487 41 G N -1.856 107.075 108.800 0.217 0.000 2.690 41 G HA2 0.539 4.499 3.960 0.000 0.000 0.291 41 G HA3 0.539 4.499 3.960 0.000 0.000 0.291 41 G C 0.362 175.305 174.900 0.072 0.000 1.403 41 G CA -0.525 44.658 45.100 0.138 0.000 0.864 41 G HN 0.248 nan 8.290 nan 0.000 0.480 42 R N -0.447 120.001 120.500 -0.086 0.000 2.121 42 R HA 0.325 4.665 4.340 0.000 0.000 0.206 42 R C 0.853 176.764 176.300 -0.648 0.000 1.094 42 R CA 1.143 57.040 56.100 -0.339 0.000 1.055 42 R CB -0.900 29.261 30.300 -0.231 0.000 0.964 42 R HN 0.612 nan 8.270 nan 0.000 0.473 43 D N -0.301 119.912 120.400 -0.312 0.000 2.425 43 D HA 0.133 4.773 4.640 0.000 0.000 0.247 43 D C -0.565 175.668 176.300 -0.112 0.000 1.147 43 D CA 0.286 54.153 54.000 -0.223 0.000 0.879 43 D CB 0.978 41.724 40.800 -0.090 0.000 1.179 43 D HN 0.371 nan 8.370 nan 0.000 0.456 44 C N 2.544 121.795 119.300 -0.080 0.000 3.359 44 C HA 0.060 4.521 4.460 0.000 0.000 0.258 44 C C 1.850 176.887 174.990 0.078 0.000 1.840 44 C CA -0.067 58.994 59.018 0.072 0.000 1.746 44 C CB -0.729 27.151 27.740 0.233 0.000 3.306 44 C HN 0.768 nan 8.230 nan 0.000 0.485 45 T N -2.813 111.767 114.554 0.044 0.000 3.054 45 T HA -0.008 4.342 4.350 0.000 0.000 0.259 45 T C 1.559 176.288 174.700 0.049 0.000 1.092 45 T CA 0.931 63.058 62.100 0.045 0.000 1.121 45 T CB -0.119 68.764 68.868 0.026 0.000 0.912 45 T HN 0.206 nan 8.240 nan 0.000 0.489 46 V N 1.662 121.609 119.914 0.055 0.000 2.488 46 V HA -0.020 4.100 4.120 0.000 0.000 0.246 46 V C 2.588 178.711 176.094 0.048 0.000 1.046 46 V CA 1.701 64.032 62.300 0.051 0.000 1.053 46 V CB -0.468 31.391 31.823 0.060 0.000 0.679 46 V HN 0.415 nan 8.190 nan 0.000 0.458 47 E N -0.740 119.494 120.200 0.058 0.000 2.158 47 E HA -0.082 4.269 4.350 0.000 0.000 0.191 47 E C 1.970 178.599 176.600 0.048 0.000 0.982 47 E CA 0.779 57.209 56.400 0.050 0.000 0.823 47 E CB -0.273 29.461 29.700 0.057 0.000 0.766 47 E HN 0.469 nan 8.360 nan 0.000 0.468 48 M N 0.726 120.362 119.600 0.060 0.000 2.067 48 M HA -0.073 4.407 4.480 0.000 0.000 0.260 48 M C -0.968 175.356 176.300 0.041 0.000 1.069 48 M CA 1.671 57.007 55.300 0.058 0.000 1.117 48 M CB -0.566 32.079 32.600 0.075 0.000 1.334 48 M HN 0.040 nan 8.290 nan 0.000 0.407 49 P HA -0.102 nan 4.420 nan 0.000 0.217 49 P C 1.460 178.773 177.300 0.021 0.000 1.150 49 P CA 2.187 65.304 63.100 0.027 0.000 0.832 49 P CB -0.648 31.067 31.700 0.026 0.000 0.787 50 I N -1.110 119.472 120.570 0.021 0.000 2.614 50 I HA -0.057 4.113 4.170 0.000 0.000 0.258 50 I C 2.406 178.529 176.117 0.011 0.000 1.189 50 I CA 1.582 62.890 61.300 0.013 0.000 1.462 50 I CB -1.677 36.330 38.000 0.012 0.000 1.092 50 I HN -0.077 nan 8.210 nan 0.000 0.442 51 L N -0.565 120.668 121.223 0.016 0.000 2.858 51 L HA 0.194 4.534 4.340 0.000 0.000 0.251 51 L C 2.776 179.655 176.870 0.015 0.000 1.149 51 L CA 0.695 55.543 54.840 0.013 0.000 0.955 51 L CB -0.293 41.775 42.059 0.014 0.000 1.289 51 L HN 0.447 nan 8.230 nan 0.000 0.542 52 K N 1.021 121.432 120.400 0.018 0.000 2.059 52 K HA -0.259 4.061 4.320 0.000 0.000 0.212 52 K C 1.492 178.100 176.600 0.012 0.000 1.050 52 K CA 2.322 58.620 56.287 0.018 0.000 0.927 52 K CB -1.137 31.375 32.500 0.019 0.000 0.714 52 K HN 0.627 nan 8.250 nan 0.000 0.447 53 D N -0.408 119.998 120.400 0.010 0.000 2.317 53 D HA -0.016 4.624 4.640 0.000 0.000 0.211 53 D C 1.671 177.974 176.300 0.004 0.000 0.966 53 D CA 0.949 54.953 54.000 0.006 0.000 0.876 53 D CB 0.053 40.856 40.800 0.005 0.000 0.927 53 D HN 0.532 nan 8.370 nan 0.000 0.519 54 L N -0.598 120.628 121.223 0.004 0.000 2.577 54 L HA 0.423 4.763 4.340 0.000 0.000 0.225 54 L C 0.901 177.773 176.870 0.003 0.000 1.053 54 L CA 0.099 54.940 54.840 0.002 0.000 0.866 54 L CB 0.373 42.431 42.059 -0.000 0.000 1.132 54 L HN -0.022 nan 8.230 nan 0.000 0.486 55 A N -0.507 122.317 122.820 0.006 0.000 2.515 55 A HA 0.646 4.967 4.320 0.000 0.000 0.298 55 A C -0.625 176.965 177.584 0.010 0.000 1.059 55 A CA -0.371 51.670 52.037 0.007 0.000 0.698 55 A CB 0.999 20.003 19.000 0.006 0.000 1.289 55 A HN -0.040 nan 8.150 nan 0.000 0.404 56 T N 1.649 116.208 114.554 0.007 0.000 2.814 56 T HA 0.452 4.802 4.350 0.000 0.000 0.297 56 T C 0.058 174.764 174.700 0.010 0.000 0.956 56 T CA -0.033 62.070 62.100 0.006 0.000 1.123 56 T CB 0.333 69.200 68.868 -0.002 0.000 0.902 56 T HN 0.530 nan 8.240 nan 0.000 0.528 57 V N 2.424 122.350 119.914 0.020 0.000 2.483 57 V HA 0.838 4.958 4.120 0.000 0.000 0.295 57 V C 0.242 176.352 176.094 0.027 0.000 1.035 57 V CA -0.863 61.459 62.300 0.037 0.000 0.896 57 V CB 1.167 33.026 31.823 0.060 0.000 0.986 57 V HN 1.114 nan 8.190 nan 0.000 0.447 58 A N 4.166 126.998 122.820 0.021 0.000 2.556 58 A HA 1.006 5.326 4.320 0.000 0.000 0.294 58 A C -1.116 176.490 177.584 0.037 0.000 1.091 58 A CA -0.592 51.400 52.037 -0.075 0.000 0.704 58 A CB 1.782 20.703 19.000 -0.132 0.000 1.300 58 A HN 0.915 nan 8.150 nan 0.000 0.406 59 F N -1.525 118.452 119.950 0.043 0.000 2.561 59 F HA 0.654 5.181 4.527 0.000 0.000 0.321 59 F C 0.400 176.230 175.800 0.049 0.000 1.065 59 F CA -0.953 57.080 58.000 0.054 0.000 0.934 59 F CB 1.155 40.192 39.000 0.061 0.000 1.215 59 F HN 0.358 nan 8.300 nan 0.000 0.471 60 C N -0.505 118.944 119.300 0.249 0.000 2.964 60 C HA 0.196 4.656 4.460 0.000 0.000 0.358 60 C C 0.612 175.713 174.990 0.184 0.000 1.289 60 C CA 0.331 59.440 59.018 0.151 0.000 1.856 60 C CB -1.013 26.792 27.740 0.108 0.000 2.488 60 C HN 1.140 nan 8.230 nan 0.000 0.604 61 D N 0.926 121.459 120.400 0.221 0.000 2.751 61 D HA -0.148 4.492 4.640 0.000 0.000 0.233 61 D C 0.136 176.495 176.300 0.098 0.000 1.149 61 D CA 0.777 54.868 54.000 0.151 0.000 0.682 61 D CB -0.579 40.315 40.800 0.156 0.000 1.068 61 D HN 0.642 nan 8.370 nan 0.000 0.429 62 A N 0.249 123.126 122.820 0.095 0.000 2.289 62 A HA 0.502 4.822 4.320 0.000 0.000 0.298 62 A C 0.954 178.570 177.584 0.053 0.000 1.208 62 A CA -0.393 51.683 52.037 0.065 0.000 0.845 62 A CB 1.023 20.060 19.000 0.063 0.000 1.125 62 A HN 0.225 nan 8.150 nan 0.000 0.517 63 Q N 0.810 120.629 119.800 0.033 0.000 2.424 63 Q HA 0.119 4.459 4.340 0.000 0.000 0.204 63 Q C 0.470 176.478 176.000 0.013 0.000 0.933 63 Q CA 1.022 56.834 55.803 0.016 0.000 0.929 63 Q CB 0.403 29.143 28.738 0.005 0.000 1.037 63 Q HN 0.866 nan 8.270 nan 0.000 0.511 64 S N -3.611 112.101 115.700 0.020 0.000 2.556 64 S HA 0.607 5.078 4.470 0.000 0.000 0.271 64 S C 0.964 175.576 174.600 0.021 0.000 1.135 64 S CA -0.231 57.980 58.200 0.018 0.000 0.858 64 S CB 0.836 64.041 63.200 0.008 0.000 1.114 64 S HN 0.144 nan 8.310 nan 0.000 0.468 65 T N 0.134 114.701 114.554 0.022 0.000 2.778 65 T HA -0.070 4.280 4.350 0.000 0.000 0.269 65 T C 2.139 176.821 174.700 -0.030 0.000 1.050 65 T CA 3.063 65.167 62.100 0.007 0.000 1.137 65 T CB -1.324 67.549 68.868 0.008 0.000 0.860 65 T HN 1.152 nan 8.240 nan 0.000 0.468 66 Q N 0.738 120.525 119.800 -0.021 0.000 2.226 66 Q HA -0.048 4.292 4.340 0.000 0.000 0.204 66 Q C 1.942 177.928 176.000 -0.024 0.000 0.975 66 Q CA 1.674 57.460 55.803 -0.028 0.000 0.866 66 Q CB -0.545 28.181 28.738 -0.018 0.000 0.915 66 Q HN 0.891 nan 8.270 nan 0.000 0.440 67 E N -0.951 119.243 120.200 -0.010 0.000 2.481 67 E HA 0.194 4.545 4.350 0.000 0.000 0.195 67 E C 0.600 177.199 176.600 -0.002 0.000 1.047 67 E CA 0.273 56.672 56.400 -0.001 0.000 0.867 67 E CB -0.036 29.672 29.700 0.014 0.000 0.858 67 E HN 0.782 nan 8.360 nan 0.000 0.513 68 I N 1.416 121.977 120.570 -0.014 0.000 2.452 68 I HA 0.267 4.438 4.170 0.000 0.000 0.287 68 I C 0.627 176.718 176.117 -0.042 0.000 1.079 68 I CA 0.196 61.486 61.300 -0.017 0.000 1.387 68 I CB -1.290 36.691 38.000 -0.032 0.000 1.404 68 I HN 0.287 nan 8.210 nan 0.000 0.522 69 H N 3.119 122.173 119.070 -0.027 0.000 2.948 69 H HA 0.544 5.100 4.556 0.000 0.000 0.351 69 H C 1.373 176.671 175.328 -0.050 0.000 1.079 69 H CA 0.845 56.872 56.048 -0.035 0.000 1.407 69 H CB -0.103 29.641 29.762 -0.029 0.000 1.373 69 H HN 1.574 nan 8.280 nan 0.000 0.605 70 E N 1.705 121.874 120.200 -0.051 0.000 2.160 70 E HA -0.178 4.172 4.350 0.000 0.000 0.195 70 E C 2.537 179.108 176.600 -0.048 0.000 0.991 70 E CA 2.767 59.132 56.400 -0.058 0.000 0.810 70 E CB -1.234 28.438 29.700 -0.046 0.000 0.742 70 E HN 1.070 nan 8.360 nan 0.000 0.466 71 K N 0.336 120.715 120.400 -0.035 0.000 2.057 71 K HA 0.073 4.393 4.320 0.000 0.000 0.207 71 K C 2.580 179.173 176.600 -0.011 0.000 1.049 71 K CA 1.388 57.661 56.287 -0.023 0.000 0.931 71 K CB -1.124 31.361 32.500 -0.024 0.000 0.714 71 K HN 0.379 nan 8.250 nan 0.000 0.440 72 V N 1.657 121.566 119.914 -0.009 0.000 2.343 72 V HA -0.217 3.903 4.120 0.000 0.000 0.247 72 V C 2.559 178.681 176.094 0.047 0.000 1.051 72 V CA 1.736 64.054 62.300 0.030 0.000 1.036 72 V CB -0.483 31.367 31.823 0.046 0.000 0.654 72 V HN 0.521 nan 8.190 nan 0.000 0.451 73 L N 0.253 121.442 121.223 -0.057 0.000 2.046 73 L HA -0.170 4.170 4.340 0.000 0.000 0.208 73 L C 2.395 179.247 176.870 -0.031 0.000 1.077 73 L CA 1.663 56.405 54.840 -0.164 0.000 0.747 73 L CB -0.955 40.929 42.059 -0.291 0.000 0.896 73 L HN 0.423 nan 8.230 nan 0.000 0.432 74 N N 0.043 118.732 118.700 -0.020 0.000 2.250 74 N HA -0.120 4.620 4.740 0.000 0.000 0.181 74 N C 1.566 177.094 175.510 0.030 0.000 1.017 74 N CA 1.192 54.243 53.050 0.001 0.000 0.866 74 N CB 0.113 38.593 38.487 -0.012 0.000 0.985 74 N HN 0.495 nan 8.380 nan 0.000 0.429 75 E N -0.099 120.124 120.200 0.038 0.000 2.453 75 E HA 0.284 4.635 4.350 0.000 0.000 0.211 75 E C 0.019 176.651 176.600 0.053 0.000 0.897 75 E CA -0.284 56.138 56.400 0.037 0.000 1.063 75 E CB 0.623 30.334 29.700 0.019 0.000 1.080 75 E HN 0.144 nan 8.360 nan 0.000 0.512 76 A N 1.510 124.379 122.820 0.081 0.000 2.545 76 A HA 0.041 4.361 4.320 0.000 0.000 0.253 76 A C 1.169 178.794 177.584 0.070 0.000 1.074 76 A CA 0.124 52.212 52.037 0.084 0.000 0.760 76 A CB 0.359 19.441 19.000 0.136 0.000 1.005 76 A HN 0.082 nan 8.150 nan 0.000 0.506 77 V N 2.963 122.899 119.914 0.036 0.000 2.992 77 V HA 0.204 4.324 4.120 0.000 0.000 0.250 77 V C 1.407 177.499 176.094 -0.004 0.000 1.090 77 V CA 1.644 63.956 62.300 0.021 0.000 1.101 77 V CB -0.076 31.757 31.823 0.017 0.000 0.743 77 V HN 1.042 nan 8.190 nan 0.000 0.468 78 G N -0.873 107.921 108.800 -0.010 0.000 2.620 78 G HA2 0.726 4.686 3.960 0.000 0.000 0.301 78 G HA3 0.726 4.686 3.960 0.000 0.000 0.301 78 G C -1.337 173.538 174.900 -0.042 0.000 1.347 78 G CA 0.081 45.159 45.100 -0.037 0.000 0.971 78 G HN 0.352 nan 8.290 nan 0.000 0.488 79 A N 1.503 124.274 122.820 -0.082 0.000 2.414 79 A HA 0.862 5.182 4.320 0.000 0.000 0.306 79 A C -0.479 177.050 177.584 -0.091 0.000 1.054 79 A CA -0.623 51.366 52.037 -0.079 0.000 0.724 79 A CB 1.474 20.387 19.000 -0.146 0.000 1.267 79 A HN 0.648 nan 8.150 nan 0.000 0.418 80 M N 2.566 122.118 119.600 -0.079 0.000 2.465 80 M HA 0.713 5.193 4.480 0.000 0.000 0.316 80 M C -0.438 175.758 176.300 -0.173 0.000 1.121 80 M CA -0.197 55.021 55.300 -0.138 0.000 0.934 80 M CB 2.076 34.594 32.600 -0.135 0.000 1.692 80 M HN 0.859 nan 8.290 nan 0.000 0.444 81 M N 0.132 119.572 119.600 -0.267 0.000 2.569 81 M HA 0.621 5.101 4.480 0.000 0.000 0.279 81 M C -1.903 174.144 176.300 -0.422 0.000 1.253 81 M CA -0.879 54.268 55.300 -0.255 0.000 0.867 81 M CB 1.865 34.416 32.600 -0.082 0.000 1.727 81 M HN 0.537 nan 8.290 nan 0.000 0.467 82 Y N -0.202 120.089 120.300 -0.015 0.000 2.684 82 Y HA 0.355 4.905 4.550 0.000 0.000 0.373 82 Y C 1.936 177.843 175.900 0.012 0.000 1.291 82 Y CA 0.176 58.265 58.100 -0.018 0.000 1.472 82 Y CB 0.077 38.540 38.460 0.005 0.000 1.618 82 Y HN 0.812 nan 8.280 nan 0.000 0.674 83 H N -1.650 117.447 119.070 0.045 0.000 2.575 83 H HA 0.089 4.645 4.556 0.000 0.000 0.267 83 H C 0.971 176.293 175.328 -0.010 0.000 0.966 83 H CA 1.111 57.140 56.048 -0.032 0.000 1.165 83 H CB -0.772 28.909 29.762 -0.135 0.000 1.433 83 H HN 0.644 nan 8.280 nan 0.000 0.544 84 T N -1.441 112.858 114.554 -0.424 0.000 3.129 84 T HA 0.249 4.599 4.350 0.000 0.000 0.251 84 T C 0.867 175.476 174.700 -0.153 0.000 1.117 84 T CA -0.151 61.690 62.100 -0.432 0.000 1.034 84 T CB 0.243 68.911 68.868 -0.333 0.000 0.968 84 T HN 0.267 nan 8.240 nan 0.000 0.526 85 I N 0.991 121.523 120.570 -0.064 0.000 2.846 85 I HA 0.480 4.650 4.170 0.000 0.000 0.307 85 I C -1.194 174.927 176.117 0.006 0.000 1.053 85 I CA -0.772 60.523 61.300 -0.009 0.000 1.050 85 I CB 2.517 40.536 38.000 0.031 0.000 1.239 85 I HN 0.015 nan 8.210 nan 0.000 0.439 86 T N 6.749 121.314 114.554 0.019 0.000 2.841 86 T HA 0.528 4.878 4.350 0.000 0.000 0.283 86 T C -0.589 174.138 174.700 0.045 0.000 1.000 86 T CA -0.427 61.688 62.100 0.025 0.000 0.977 86 T CB 1.508 70.385 68.868 0.015 0.000 0.979 86 T HN 0.327 nan 8.240 nan 0.000 0.446 87 L N 3.975 125.227 121.223 0.048 0.000 2.324 87 L HA 0.406 4.746 4.340 0.000 0.000 0.274 87 L C 1.013 177.914 176.870 0.051 0.000 1.012 87 L CA -0.790 54.093 54.840 0.071 0.000 0.859 87 L CB 1.213 43.311 42.059 0.065 0.000 1.224 87 L HN 0.781 nan 8.230 nan 0.000 0.429 88 T N -1.682 112.902 114.554 0.049 0.000 2.810 88 T HA 0.220 4.570 4.350 0.000 0.000 0.277 88 T C 1.204 175.929 174.700 0.040 0.000 0.973 88 T CA -0.565 61.554 62.100 0.032 0.000 0.949 88 T CB 1.426 70.305 68.868 0.019 0.000 1.075 88 T HN 0.604 nan 8.240 nan 0.000 0.537 89 R N 0.322 120.837 120.500 0.024 0.000 2.112 89 R HA -0.182 4.158 4.340 0.000 0.000 0.242 89 R C 2.403 178.723 176.300 0.032 0.000 1.137 89 R CA 2.301 58.414 56.100 0.022 0.000 0.944 89 R CB -0.842 29.462 30.300 0.008 0.000 0.857 89 R HN 0.698 nan 8.270 nan 0.000 0.435 90 E N 0.413 120.628 120.200 0.024 0.000 2.110 90 E HA -0.156 4.194 4.350 0.000 0.000 0.193 90 E C 1.641 178.261 176.600 0.034 0.000 0.988 90 E CA 1.568 57.980 56.400 0.019 0.000 0.804 90 E CB -0.448 29.256 29.700 0.006 0.000 0.745 90 E HN 0.551 nan 8.360 nan 0.000 0.458 91 D N 0.371 120.805 120.400 0.055 0.000 2.084 91 D HA -0.093 4.547 4.640 0.000 0.000 0.194 91 D C 2.110 178.533 176.300 0.206 0.000 0.990 91 D CA 0.998 55.052 54.000 0.091 0.000 0.826 91 D CB -0.495 40.379 40.800 0.124 0.000 0.971 91 D HN 0.251 nan 8.370 nan 0.000 0.453 92 L N 0.772 122.137 121.223 0.237 0.000 2.127 92 L HA -0.182 4.158 4.340 0.000 0.000 0.211 92 L C 2.204 179.244 176.870 0.283 0.000 1.089 92 L CA 1.205 56.229 54.840 0.308 0.000 0.757 92 L CB -0.424 41.700 42.059 0.109 0.000 0.899 92 L HN 0.046 nan 8.230 nan 0.000 0.434 93 E N 0.035 120.316 120.200 0.136 0.000 2.268 93 E HA -0.194 4.156 4.350 0.000 0.000 0.195 93 E C 1.923 178.554 176.600 0.053 0.000 0.995 93 E CA 0.709 57.154 56.400 0.076 0.000 0.836 93 E CB 0.055 29.773 29.700 0.029 0.000 0.763 93 E HN 0.457 nan 8.360 nan 0.000 0.491 94 K N 0.078 120.485 120.400 0.012 0.000 2.366 94 K HA -0.004 4.316 4.320 0.000 0.000 0.198 94 K C -0.114 176.369 176.600 -0.196 0.000 1.044 94 K CA 0.282 56.492 56.287 -0.129 0.000 0.973 94 K CB 0.110 32.470 32.500 -0.233 0.000 0.767 94 K HN 0.008 nan 8.250 nan 0.000 0.475 95 F N 1.200 121.144 119.950 -0.010 0.000 2.438 95 F HA 0.127 4.654 4.527 0.000 0.000 0.360 95 F C 1.495 177.289 175.800 -0.010 0.000 1.118 95 F CA -0.250 57.745 58.000 -0.008 0.000 1.164 95 F CB 0.824 39.822 39.000 -0.004 0.000 1.131 95 F HN -0.095 nan 8.300 nan 0.000 0.527 96 K N 2.007 122.480 120.400 0.122 0.000 2.426 96 K HA 0.489 4.809 4.320 0.000 0.000 0.193 96 K C 1.220 177.864 176.600 0.073 0.000 1.028 96 K CA 0.996 57.325 56.287 0.069 0.000 1.047 96 K CB -0.041 32.476 32.500 0.027 0.000 0.821 96 K HN 0.776 nan 8.250 nan 0.000 0.513 97 A N -0.655 122.228 122.820 0.105 0.000 2.606 97 A HA 0.430 4.750 4.320 0.000 0.000 0.230 97 A C 0.282 177.909 177.584 0.071 0.000 1.279 97 A CA -0.219 51.863 52.037 0.075 0.000 1.010 97 A CB 0.202 19.240 19.000 0.063 0.000 1.271 97 A HN 0.343 nan 8.150 nan 0.000 0.584 98 L N 1.061 122.335 121.223 0.085 0.000 2.499 98 L HA 0.286 4.626 4.340 0.000 0.000 0.273 98 L C 1.058 177.930 176.870 0.004 0.000 1.195 98 L CA 0.731 55.574 54.840 0.005 0.000 0.882 98 L CB 0.280 42.255 42.059 -0.141 0.000 1.133 98 L HN 0.334 nan 8.230 nan 0.000 0.483 99 R N 3.203 123.706 120.500 0.005 0.000 2.342 99 R HA 0.312 4.652 4.340 0.000 0.000 0.204 99 R C -0.801 175.517 176.300 0.030 0.000 0.882 99 R CA 0.350 56.479 56.100 0.049 0.000 1.041 99 R CB 0.917 31.253 30.300 0.059 0.000 1.188 99 R HN 0.498 nan 8.270 nan 0.000 0.598 100 V N 0.755 120.649 119.914 -0.032 0.000 2.851 100 V HA 0.516 4.636 4.120 0.000 0.000 0.307 100 V C -1.615 174.417 176.094 -0.104 0.000 1.129 100 V CA -0.818 61.446 62.300 -0.061 0.000 0.932 100 V CB 2.286 34.071 31.823 -0.063 0.000 1.024 100 V HN 0.016 nan 8.190 nan 0.000 0.426 101 I N 5.887 126.388 120.570 -0.115 0.000 2.433 101 I HA 0.592 4.763 4.170 0.000 0.000 0.292 101 I C -0.819 175.229 176.117 -0.115 0.000 1.001 101 I CA -1.053 60.166 61.300 -0.135 0.000 1.119 101 I CB 2.126 40.035 38.000 -0.153 0.000 1.289 101 I HN 0.404 nan 8.210 nan 0.000 0.438 102 V N 6.214 126.058 119.914 -0.116 0.000 2.378 102 V HA 0.387 4.507 4.120 0.000 0.000 0.288 102 V C 0.118 176.133 176.094 -0.132 0.000 1.016 102 V CA -0.807 61.425 62.300 -0.114 0.000 0.840 102 V CB 1.724 33.484 31.823 -0.105 0.000 0.994 102 V HN 0.595 nan 8.190 nan 0.000 0.431 103 R N 4.476 124.912 120.500 -0.107 0.000 2.296 103 R HA 0.353 4.693 4.340 0.000 0.000 0.323 103 R C -0.267 175.942 176.300 -0.151 0.000 1.067 103 R CA -0.202 55.830 56.100 -0.113 0.000 0.946 103 R CB 0.650 30.934 30.300 -0.027 0.000 0.991 103 R HN 0.602 nan 8.270 nan 0.000 0.448 104 I N 3.269 123.680 120.570 -0.265 0.000 2.349 104 I HA 0.153 4.323 4.170 0.000 0.000 0.302 104 I C 1.004 177.005 176.117 -0.194 0.000 1.180 104 I CA 0.693 61.838 61.300 -0.258 0.000 1.405 104 I CB 0.173 37.904 38.000 -0.450 0.000 1.474 104 I HN 0.726 nan 8.210 nan 0.000 0.632 105 G N 3.016 111.736 108.800 -0.134 0.000 2.359 105 G HA2 -0.019 3.941 3.960 0.000 0.000 0.314 105 G HA3 -0.019 3.941 3.960 0.000 0.000 0.314 105 G C 0.223 175.094 174.900 -0.048 0.000 1.364 105 G CA -0.095 44.927 45.100 -0.130 0.000 0.978 105 G HN 0.380 nan 8.290 nan 0.000 0.615 106 S N -1.075 114.609 115.700 -0.026 0.000 2.439 106 S HA 0.408 4.878 4.470 0.000 0.000 0.224 106 S C 1.449 176.077 174.600 0.047 0.000 1.029 106 S CA 1.282 59.497 58.200 0.025 0.000 0.946 106 S CB 0.025 63.236 63.200 0.018 0.000 0.797 106 S HN 1.995 nan 8.310 nan 0.000 0.504 107 G N 0.879 109.666 108.800 -0.022 0.000 2.432 107 G HA2 0.453 4.413 3.960 0.000 0.000 0.257 107 G HA3 0.453 4.413 3.960 0.000 0.000 0.257 107 G C -0.248 174.632 174.900 -0.035 0.000 1.238 107 G CA -0.633 44.400 45.100 -0.113 0.000 0.838 107 G HN 0.667 nan 8.290 nan 0.000 0.547 108 Y N -0.667 119.625 120.300 -0.012 0.000 2.768 108 Y HA 0.237 4.787 4.550 0.000 0.000 0.249 108 Y C 1.263 177.156 175.900 -0.011 0.000 1.146 108 Y CA -0.471 57.617 58.100 -0.020 0.000 1.171 108 Y CB -0.030 38.409 38.460 -0.034 0.000 1.249 108 Y HN 0.492 nan 8.280 nan 0.000 0.567 109 D N 0.912 121.243 120.400 -0.115 0.000 2.218 109 D HA -0.228 4.413 4.640 0.000 0.000 0.204 109 D C 0.603 176.911 176.300 0.013 0.000 0.976 109 D CA 1.415 55.382 54.000 -0.056 0.000 0.853 109 D CB -0.358 40.398 40.800 -0.074 0.000 0.939 109 D HN 0.601 nan 8.370 nan 0.000 0.481 110 N N 0.518 119.237 118.700 0.033 0.000 2.461 110 N HA -0.003 4.737 4.740 0.000 0.000 0.188 110 N C -0.286 175.248 175.510 0.040 0.000 1.134 110 N CA -0.079 52.991 53.050 0.035 0.000 0.878 110 N CB 0.294 38.803 38.487 0.038 0.000 0.972 110 N HN 0.055 nan 8.380 nan 0.000 0.456 111 V N 0.452 120.402 119.914 0.060 0.000 2.487 111 V HA 0.160 4.280 4.120 0.000 0.000 0.298 111 V C -0.614 175.511 176.094 0.052 0.000 1.028 111 V CA -1.080 61.249 62.300 0.048 0.000 0.860 111 V CB 1.561 33.407 31.823 0.039 0.000 0.991 111 V HN -0.002 nan 8.190 nan 0.000 0.427 112 D N 3.997 124.415 120.400 0.029 0.000 2.489 112 D HA 0.101 4.741 4.640 0.000 0.000 0.237 112 D C 1.396 177.706 176.300 0.016 0.000 1.212 112 D CA -0.064 53.949 54.000 0.022 0.000 1.058 112 D CB 0.310 41.117 40.800 0.012 0.000 1.098 112 D HN 0.627 nan 8.370 nan 0.000 0.509 113 I N 0.165 120.749 120.570 0.023 0.000 2.614 113 I HA -0.120 4.050 4.170 0.000 0.000 0.258 113 I C 1.919 178.034 176.117 -0.004 0.000 1.189 113 I CA 0.680 61.977 61.300 -0.005 0.000 1.462 113 I CB -0.016 37.955 38.000 -0.049 0.000 1.092 113 I HN 0.106 nan 8.210 nan 0.000 0.442 114 K N 1.762 122.163 120.400 0.001 0.000 2.062 114 K HA -0.011 4.309 4.320 0.000 0.000 0.205 114 K C 2.316 178.913 176.600 -0.005 0.000 1.051 114 K CA 1.228 57.514 56.287 -0.001 0.000 0.941 114 K CB -0.137 32.359 32.500 -0.005 0.000 0.719 114 K HN 0.433 nan 8.250 nan 0.000 0.440 115 A N 1.257 124.073 122.820 -0.005 0.000 1.877 115 A HA -0.127 4.193 4.320 0.000 0.000 0.216 115 A C 2.332 179.909 177.584 -0.012 0.000 1.186 115 A CA 1.897 53.928 52.037 -0.010 0.000 0.620 115 A CB -0.953 18.046 19.000 -0.001 0.000 0.822 115 A HN 0.463 nan 8.150 nan 0.000 0.443 116 A N -0.382 122.436 122.820 -0.004 0.000 1.869 116 A HA -0.019 4.301 4.320 0.000 0.000 0.218 116 A C 2.508 180.101 177.584 0.015 0.000 1.203 116 A CA 2.384 54.420 52.037 -0.001 0.000 0.638 116 A CB -1.634 17.363 19.000 -0.005 0.000 0.831 116 A HN 0.876 nan 8.150 nan 0.000 0.450 117 G N -0.903 107.920 108.800 0.038 0.000 2.440 117 G HA2 -0.236 3.725 3.960 0.000 0.000 0.218 117 G HA3 -0.236 3.725 3.960 0.000 0.000 0.218 117 G C 1.434 176.292 174.900 -0.072 0.000 1.154 117 G CA 1.095 46.235 45.100 0.067 0.000 0.767 117 G HN 0.683 nan 8.290 nan 0.000 0.552 118 E N -0.187 119.971 120.200 -0.070 0.000 2.150 118 E HA 0.047 4.397 4.350 0.000 0.000 0.193 118 E C 2.089 178.589 176.600 -0.167 0.000 0.985 118 E CA 0.270 56.601 56.400 -0.116 0.000 0.814 118 E CB -0.106 29.549 29.700 -0.074 0.000 0.752 118 E HN 0.384 nan 8.360 nan 0.000 0.466 119 L N -0.205 120.943 121.223 -0.124 0.000 2.627 119 L HA 0.178 4.518 4.340 0.000 0.000 0.232 119 L C 1.007 177.782 176.870 -0.159 0.000 1.150 119 L CA 0.190 54.955 54.840 -0.125 0.000 0.917 119 L CB -0.077 41.949 42.059 -0.055 0.000 1.104 119 L HN 0.240 nan 8.230 nan 0.000 0.445 120 G N 1.363 110.015 108.800 -0.247 0.000 2.160 120 G HA2 -0.271 3.689 3.960 0.000 0.000 0.244 120 G HA3 -0.271 3.689 3.960 0.000 0.000 0.244 120 G C -0.004 174.939 174.900 0.072 0.000 1.022 120 G CA -0.166 44.766 45.100 -0.280 0.000 0.741 120 G HN 0.353 nan 8.290 nan 0.000 0.508 121 I N 0.860 121.509 120.570 0.132 0.000 2.382 121 I HA 0.597 4.767 4.170 0.000 0.000 0.286 121 I C 0.737 177.005 176.117 0.251 0.000 1.002 121 I CA -0.771 60.633 61.300 0.173 0.000 1.135 121 I CB 1.734 39.743 38.000 0.015 0.000 1.288 121 I HN 0.268 nan 8.210 nan 0.000 0.448 122 A N 6.611 129.559 122.820 0.214 0.000 2.401 122 A HA 0.606 4.926 4.320 0.000 0.000 0.259 122 A C -0.242 177.310 177.584 -0.054 0.000 1.103 122 A CA -0.218 51.824 52.037 0.008 0.000 0.789 122 A CB 0.554 19.418 19.000 -0.227 0.000 1.035 122 A HN 0.499 nan 8.150 nan 0.000 0.491 123 V N 2.225 122.086 119.914 -0.088 0.000 2.448 123 V HA 0.404 4.524 4.120 0.000 0.000 0.295 123 V C -0.218 175.776 176.094 -0.167 0.000 1.025 123 V CA -0.489 61.738 62.300 -0.122 0.000 0.859 123 V CB 1.048 32.797 31.823 -0.123 0.000 0.988 123 V HN 1.052 nan 8.190 nan 0.000 0.431 124 C N 4.534 123.747 119.300 -0.146 0.000 2.614 124 C HA 0.768 5.228 4.460 0.000 0.000 0.320 124 C C 0.123 175.047 174.990 -0.110 0.000 1.200 124 C CA -0.882 58.051 59.018 -0.141 0.000 1.700 124 C CB 1.626 29.294 27.740 -0.119 0.000 2.275 124 C HN 1.058 nan 8.230 nan 0.000 0.492 125 N N 0.249 118.898 118.700 -0.086 0.000 2.653 125 N HA 0.647 5.387 4.740 0.000 0.000 0.294 125 N C -1.490 173.999 175.510 -0.035 0.000 1.305 125 N CA -0.711 52.323 53.050 -0.027 0.000 0.827 125 N CB 0.497 39.029 38.487 0.074 0.000 1.415 125 N HN 0.362 nan 8.380 nan 0.000 0.546 126 I N 0.764 121.319 120.570 -0.024 0.000 2.428 126 I HA 0.292 4.462 4.170 0.000 0.000 0.279 126 I C -1.900 174.214 176.117 -0.005 0.000 1.040 126 I CA -1.984 59.302 61.300 -0.024 0.000 1.171 126 I CB 0.817 38.797 38.000 -0.032 0.000 1.312 126 I HN 0.571 nan 8.210 nan 0.000 0.470 127 P HA 0.017 nan 4.420 nan 0.000 0.240 127 P C 0.668 177.970 177.300 0.003 0.000 1.190 127 P CA 0.660 63.767 63.100 0.012 0.000 0.781 127 P CB 0.597 32.303 31.700 0.009 0.000 0.931 128 S N -2.581 113.119 115.700 -0.001 0.000 3.073 128 S HA 0.510 4.980 4.470 0.000 0.000 0.252 128 S C 1.323 175.926 174.600 0.006 0.000 0.953 128 S CA 0.098 58.296 58.200 -0.003 0.000 1.105 128 S CB -0.415 62.776 63.200 -0.015 0.000 1.070 128 S HN 0.033 nan 8.310 nan 0.000 0.574 129 A N 1.065 123.897 122.820 0.020 0.000 2.072 129 A HA 0.753 5.073 4.320 0.000 0.000 0.216 129 A C 1.664 179.282 177.584 0.057 0.000 1.156 129 A CA 0.794 52.852 52.037 0.034 0.000 0.701 129 A CB -0.307 18.719 19.000 0.044 0.000 0.816 129 A HN 1.298 nan 8.150 nan 0.000 0.458 130 A N -0.779 122.087 122.820 0.076 0.000 2.610 130 A HA 0.531 4.851 4.320 0.000 0.000 0.290 130 A C 1.150 178.780 177.584 0.076 0.000 1.001 130 A CA 0.273 52.377 52.037 0.112 0.000 1.004 130 A CB -0.107 19.039 19.000 0.243 0.000 1.220 130 A HN 0.129 nan 8.150 nan 0.000 0.507 131 V N 0.185 120.118 119.914 0.032 0.000 2.261 131 V HA -0.233 3.887 4.120 0.000 0.000 0.246 131 V C 2.349 178.440 176.094 -0.005 0.000 1.047 131 V CA 2.426 64.728 62.300 0.003 0.000 1.015 131 V CB -0.665 31.141 31.823 -0.029 0.000 0.642 131 V HN 0.668 nan 8.190 nan 0.000 0.446 132 E N -0.106 120.088 120.200 -0.010 0.000 2.107 132 E HA -0.216 4.134 4.350 0.000 0.000 0.191 132 E C 2.230 178.825 176.600 -0.008 0.000 0.982 132 E CA 1.133 57.523 56.400 -0.017 0.000 0.809 132 E CB -0.140 29.548 29.700 -0.021 0.000 0.756 132 E HN 0.621 nan 8.360 nan 0.000 0.459 133 E N 0.276 120.477 120.200 0.002 0.000 2.097 133 E HA -0.175 4.175 4.350 0.000 0.000 0.196 133 E C 2.082 178.695 176.600 0.021 0.000 1.000 133 E CA 1.767 58.168 56.400 0.001 0.000 0.804 133 E CB -0.297 29.406 29.700 0.005 0.000 0.740 133 E HN 0.097 nan 8.360 nan 0.000 0.454 134 T N -0.099 114.484 114.554 0.049 0.000 2.812 134 T HA -0.050 4.301 4.350 0.000 0.000 0.264 134 T C 1.855 176.586 174.700 0.052 0.000 1.042 134 T CA 1.094 63.238 62.100 0.073 0.000 1.140 134 T CB -0.278 68.648 68.868 0.098 0.000 0.870 134 T HN 0.286 nan 8.240 nan 0.000 0.445 135 A N 2.040 124.865 122.820 0.007 0.000 1.877 135 A HA -0.146 4.174 4.320 0.000 0.000 0.216 135 A C 2.074 179.656 177.584 -0.004 0.000 1.186 135 A CA 1.810 53.833 52.037 -0.022 0.000 0.620 135 A CB -0.713 18.252 19.000 -0.058 0.000 0.822 135 A HN 0.342 nan 8.150 nan 0.000 0.443 136 D N -0.169 120.228 120.400 -0.006 0.000 2.104 136 D HA -0.097 4.543 4.640 0.000 0.000 0.194 136 D C 2.237 178.518 176.300 -0.033 0.000 0.994 136 D CA 1.649 55.641 54.000 -0.013 0.000 0.830 136 D CB -0.515 40.274 40.800 -0.018 0.000 0.959 136 D HN 0.341 nan 8.370 nan 0.000 0.452 137 S N -0.409 115.278 115.700 -0.022 0.000 2.382 137 S HA -0.113 4.357 4.470 0.000 0.000 0.228 137 S C 2.030 176.643 174.600 0.022 0.000 1.027 137 S CA 1.376 59.549 58.200 -0.046 0.000 0.991 137 S CB -0.259 62.948 63.200 0.011 0.000 0.823 137 S HN 0.330 nan 8.310 nan 0.000 0.469 138 T N 2.569 117.183 114.554 0.099 0.000 2.737 138 T HA 0.019 4.369 4.350 0.000 0.000 0.265 138 T C 1.734 176.464 174.700 0.051 0.000 1.038 138 T CA 0.844 63.038 62.100 0.156 0.000 1.144 138 T CB -0.247 68.741 68.868 0.200 0.000 0.866 138 T HN 0.222 nan 8.240 nan 0.000 0.434 139 I N 1.309 121.867 120.570 -0.020 0.000 2.208 139 I HA -0.178 3.992 4.170 0.000 0.000 0.245 139 I C 2.891 178.931 176.117 -0.129 0.000 1.097 139 I CA 0.674 61.915 61.300 -0.097 0.000 1.363 139 I CB -1.502 36.445 38.000 -0.088 0.000 1.051 139 I HN 0.391 nan 8.210 nan 0.000 0.413 140 C N 0.779 119.998 119.300 -0.135 0.000 2.398 140 C HA -0.259 4.201 4.460 0.000 0.000 0.276 140 C C 2.834 177.680 174.990 -0.240 0.000 1.222 140 C CA 1.472 60.367 59.018 -0.205 0.000 1.746 140 C CB -1.265 26.313 27.740 -0.270 0.000 2.039 140 C HN 0.522 nan 8.230 nan 0.000 0.470 141 H N 0.063 119.055 119.070 -0.130 0.000 2.319 141 H HA -0.091 4.465 4.556 0.000 0.000 0.299 141 H C 2.145 177.362 175.328 -0.184 0.000 1.092 141 H CA 2.433 58.384 56.048 -0.162 0.000 1.302 141 H CB -0.166 29.513 29.762 -0.138 0.000 1.373 141 H HN 0.472 nan 8.280 nan 0.000 0.497 142 I N 0.304 120.866 120.570 -0.013 0.000 2.127 142 I HA -0.301 3.869 4.170 0.000 0.000 0.241 142 I C 2.081 178.204 176.117 0.011 0.000 1.075 142 I CA 1.305 62.600 61.300 -0.009 0.000 1.334 142 I CB -0.347 37.641 38.000 -0.021 0.000 1.040 142 I HN 0.243 nan 8.210 nan 0.000 0.405 143 L N 0.400 121.581 121.223 -0.071 0.000 2.083 143 L HA -0.212 4.128 4.340 0.000 0.000 0.209 143 L C 2.326 179.133 176.870 -0.105 0.000 1.083 143 L CA 1.141 55.937 54.840 -0.074 0.000 0.752 143 L CB -0.779 41.185 42.059 -0.158 0.000 0.899 143 L HN 0.363 nan 8.230 nan 0.000 0.433 144 N N 0.264 118.850 118.700 -0.190 0.000 2.166 144 N HA -0.152 4.588 4.740 0.000 0.000 0.186 144 N C 1.932 177.187 175.510 -0.426 0.000 1.019 144 N CA 1.242 54.116 53.050 -0.293 0.000 0.856 144 N CB -0.191 38.086 38.487 -0.349 0.000 0.993 144 N HN 0.349 nan 8.380 nan 0.000 0.426 145 L N -0.753 120.184 121.223 -0.477 0.000 2.056 145 L HA -0.133 4.207 4.340 0.000 0.000 0.207 145 L C 2.004 178.491 176.870 -0.637 0.000 1.078 145 L CA 1.082 55.462 54.840 -0.767 0.000 0.749 145 L CB -0.530 40.813 42.059 -1.194 0.000 0.901 145 L HN 0.123 nan 8.230 nan 0.000 0.433 146 Y N -0.135 119.952 120.300 -0.355 0.000 2.314 146 Y HA -0.046 4.504 4.550 -0.000 0.000 0.293 146 Y C 2.425 178.332 175.900 0.012 0.000 1.129 146 Y CA 0.848 58.921 58.100 -0.045 0.000 1.201 146 Y CB 0.204 38.685 38.460 0.034 0.000 0.999 146 Y HN 0.031 nan 8.280 nan 0.000 0.541 147 R N -0.290 120.266 120.500 0.093 0.000 2.404 147 R HA 0.221 4.562 4.340 0.000 0.000 0.237 147 R C 0.249 176.576 176.300 0.044 0.000 0.907 147 R CA 0.129 56.273 56.100 0.073 0.000 1.063 147 R CB 0.300 30.625 30.300 0.042 0.000 1.134 147 R HN 0.286 nan 8.270 nan 0.000 0.529 148 R N 0.266 120.752 120.500 -0.023 0.000 3.875 148 R HA -0.203 4.137 4.340 0.000 0.000 0.321 148 R C 0.630 176.926 176.300 -0.007 0.000 1.196 148 R CA 0.795 56.901 56.100 0.010 0.000 0.868 148 R CB -2.332 28.123 30.300 0.258 0.000 1.333 148 R HN 0.383 nan 8.270 nan 0.000 0.522 149 N N 0.459 119.116 118.700 -0.072 0.000 2.061 149 N HA -0.160 4.580 4.740 0.000 0.000 0.193 149 N C 1.157 176.652 175.510 -0.025 0.000 1.030 149 N CA 2.259 55.286 53.050 -0.038 0.000 0.856 149 N CB -0.046 38.396 38.487 -0.075 0.000 1.023 149 N HN 0.344 nan 8.380 nan 0.000 0.424 150 T N 0.201 114.666 114.554 -0.148 0.000 2.777 150 T HA -0.109 4.241 4.350 0.000 0.000 0.266 150 T C 1.435 176.187 174.700 0.086 0.000 1.040 150 T CA 0.777 62.820 62.100 -0.095 0.000 1.141 150 T CB -0.214 68.505 68.868 -0.248 0.000 0.868 150 T HN 0.394 nan 8.240 nan 0.000 0.444 151 W N 1.322 122.668 121.300 0.076 0.000 2.425 151 W HA 0.210 4.870 4.660 -0.000 0.000 0.277 151 W C 1.946 178.501 176.519 0.059 0.000 1.231 151 W CA -0.015 57.366 57.345 0.061 0.000 1.248 151 W CB -1.149 28.334 29.460 0.038 0.000 1.117 151 W HN 0.303 nan 8.180 nan 0.000 0.568 152 L N -1.182 120.205 121.223 0.275 0.000 2.072 152 L HA -0.233 4.107 4.340 0.000 0.000 0.205 152 L C 2.441 179.412 176.870 0.168 0.000 1.079 152 L CA 1.248 56.199 54.840 0.185 0.000 0.752 152 L CB -1.236 40.910 42.059 0.146 0.000 0.906 152 L HN -0.125 nan 8.230 nan 0.000 0.436 153 Y N 0.973 121.310 120.300 0.061 0.000 2.114 153 Y HA -0.352 4.198 4.550 0.000 0.000 0.282 153 Y C 2.793 178.724 175.900 0.052 0.000 1.165 153 Y CA 1.934 60.059 58.100 0.042 0.000 1.148 153 Y CB -0.293 38.180 38.460 0.022 0.000 0.972 153 Y HN 0.160 nan 8.280 nan 0.000 0.504 154 Q N -0.420 119.431 119.800 0.084 0.000 2.084 154 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 154 Q C 2.388 178.361 176.000 -0.045 0.000 0.978 154 Q CA 1.333 57.132 55.803 -0.006 0.000 0.844 154 Q CB -0.322 28.505 28.738 0.150 0.000 0.898 154 Q HN 0.615 nan 8.270 nan 0.000 0.426 155 A N 0.529 123.359 122.820 0.018 0.000 1.933 155 A HA -0.159 4.162 4.320 0.000 0.000 0.218 155 A C 1.991 179.549 177.584 -0.044 0.000 1.175 155 A CA 1.016 53.051 52.037 -0.003 0.000 0.628 155 A CB -0.531 18.489 19.000 0.033 0.000 0.814 155 A HN 0.387 nan 8.150 nan 0.000 0.444 156 L N -1.409 119.771 121.223 -0.072 0.000 2.072 156 L HA -0.108 4.232 4.340 0.000 0.000 0.205 156 L C 2.838 179.615 176.870 -0.153 0.000 1.079 156 L CA 0.726 55.509 54.840 -0.096 0.000 0.752 156 L CB -0.432 41.577 42.059 -0.084 0.000 0.906 156 L HN 0.258 nan 8.230 nan 0.000 0.436 157 R N 0.593 120.932 120.500 -0.267 0.000 2.103 157 R HA -0.197 4.143 4.340 0.000 0.000 0.242 157 R C 1.919 178.139 176.300 -0.134 0.000 1.142 157 R CA 1.445 57.394 56.100 -0.252 0.000 0.960 157 R CB -0.514 29.580 30.300 -0.343 0.000 0.858 157 R HN 0.484 nan 8.270 nan 0.000 0.439 158 E N -0.994 119.143 120.200 -0.105 0.000 2.478 158 E HA -0.018 4.332 4.350 0.000 0.000 0.198 158 E C 0.695 177.262 176.600 -0.054 0.000 1.046 158 E CA 0.547 56.906 56.400 -0.068 0.000 0.870 158 E CB 0.123 29.790 29.700 -0.056 0.000 0.818 158 E HN 0.589 nan 8.360 nan 0.000 0.527 159 G N 1.242 110.007 108.800 -0.057 0.000 2.134 159 G HA2 -0.224 3.736 3.960 0.000 0.000 0.209 159 G HA3 -0.224 3.736 3.960 0.000 0.000 0.209 159 G C 0.222 175.104 174.900 -0.031 0.000 0.993 159 G CA 0.077 45.152 45.100 -0.042 0.000 0.669 159 G HN 0.193 nan 8.290 nan 0.000 0.519 160 T N 0.734 115.271 114.554 -0.029 0.000 2.888 160 T HA 0.399 4.749 4.350 0.000 0.000 0.301 160 T C 0.650 175.343 174.700 -0.012 0.000 1.001 160 T CA 0.136 62.225 62.100 -0.018 0.000 1.147 160 T CB 1.330 70.191 68.868 -0.012 0.000 0.931 160 T HN 0.390 nan 8.240 nan 0.000 0.541 161 R N 2.453 122.948 120.500 -0.008 0.000 2.198 161 R HA 0.409 4.749 4.340 0.000 0.000 0.339 161 R C -1.030 175.271 176.300 0.002 0.000 1.020 161 R CA -0.383 55.715 56.100 -0.003 0.000 0.864 161 R CB 0.538 30.836 30.300 -0.004 0.000 1.105 161 R HN 0.423 nan 8.270 nan 0.000 0.463 162 V N 5.150 125.068 119.914 0.006 0.000 2.240 162 V HA 0.089 4.209 4.120 0.000 0.000 0.265 162 V C 0.820 176.921 176.094 0.011 0.000 1.073 162 V CA -0.304 62.002 62.300 0.011 0.000 0.857 162 V CB 0.948 32.781 31.823 0.017 0.000 1.114 162 V HN 0.814 nan 8.190 nan 0.000 0.469 163 Q N 2.009 121.814 119.800 0.009 0.000 2.159 163 Q HA 0.065 4.405 4.340 0.000 0.000 0.194 163 Q C 1.285 177.291 176.000 0.010 0.000 0.968 163 Q CA 0.966 56.774 55.803 0.008 0.000 0.837 163 Q CB 0.630 29.372 28.738 0.006 0.000 0.920 163 Q HN 0.775 nan 8.270 nan 0.000 0.485 164 S N -0.768 114.938 115.700 0.009 0.000 2.652 164 S HA 0.226 4.696 4.470 0.000 0.000 0.270 164 S C 1.352 175.960 174.600 0.012 0.000 1.243 164 S CA -0.536 57.669 58.200 0.010 0.000 0.999 164 S CB 1.364 64.569 63.200 0.008 0.000 0.973 164 S HN 0.063 nan 8.310 nan 0.000 0.544 165 V N 1.174 121.096 119.914 0.013 0.000 2.515 165 V HA -0.121 3.999 4.120 0.000 0.000 0.250 165 V C 2.427 178.531 176.094 0.016 0.000 1.058 165 V CA 1.987 64.296 62.300 0.015 0.000 1.064 165 V CB -1.355 30.476 31.823 0.014 0.000 0.675 165 V HN 0.820 nan 8.190 nan 0.000 0.461 166 E N 0.268 120.475 120.200 0.013 0.000 2.077 166 E HA -0.224 4.127 4.350 0.000 0.000 0.193 166 E C 2.293 178.901 176.600 0.014 0.000 0.989 166 E CA 1.223 57.631 56.400 0.012 0.000 0.800 166 E CB -0.340 29.366 29.700 0.009 0.000 0.746 166 E HN 0.643 nan 8.360 nan 0.000 0.452 167 Q N -0.184 119.624 119.800 0.012 0.000 2.170 167 Q HA -0.090 4.250 4.340 0.000 0.000 0.203 167 Q C 2.107 178.119 176.000 0.019 0.000 0.976 167 Q CA 0.874 56.685 55.803 0.013 0.000 0.858 167 Q CB -0.071 28.673 28.738 0.010 0.000 0.907 167 Q HN 0.349 nan 8.270 nan 0.000 0.433 168 I N 0.201 120.784 120.570 0.022 0.000 2.202 168 I HA -0.276 3.894 4.170 0.000 0.000 0.242 168 I C 2.284 178.422 176.117 0.035 0.000 1.091 168 I CA 1.106 62.424 61.300 0.029 0.000 1.368 168 I CB -0.197 37.821 38.000 0.029 0.000 1.058 168 I HN 0.143 nan 8.210 nan 0.000 0.410 169 R N 0.691 121.209 120.500 0.030 0.000 2.096 169 R HA -0.181 4.159 4.340 0.000 0.000 0.235 169 R C 2.478 178.797 176.300 0.032 0.000 1.127 169 R CA 1.757 57.877 56.100 0.033 0.000 0.968 169 R CB -0.656 29.660 30.300 0.027 0.000 0.861 169 R HN 0.506 nan 8.270 nan 0.000 0.440 170 E N 0.799 121.014 120.200 0.025 0.000 2.028 170 E HA -0.093 4.257 4.350 0.000 0.000 0.191 170 E C 2.064 178.679 176.600 0.024 0.000 0.988 170 E CA 1.419 57.831 56.400 0.019 0.000 0.799 170 E CB -0.864 28.842 29.700 0.011 0.000 0.755 170 E HN 0.125 nan 8.360 nan 0.000 0.447 171 V N 0.407 120.339 119.914 0.029 0.000 2.427 171 V HA 0.012 4.132 4.120 0.000 0.000 0.248 171 V C 2.527 178.659 176.094 0.063 0.000 1.051 171 V CA 1.790 64.112 62.300 0.038 0.000 1.048 171 V CB -0.237 31.609 31.823 0.038 0.000 0.666 171 V HN 0.654 nan 8.190 nan 0.000 0.456 172 A N -0.871 121.990 122.820 0.069 0.000 2.379 172 A HA 0.218 4.539 4.320 0.000 0.000 0.236 172 A C 1.211 178.852 177.584 0.096 0.000 1.272 172 A CA 0.474 52.567 52.037 0.094 0.000 0.886 172 A CB -0.237 18.813 19.000 0.084 0.000 0.962 172 A HN 0.403 nan 8.150 nan 0.000 0.504 173 S N -0.303 115.440 115.700 0.073 0.000 2.558 173 S HA 0.362 4.832 4.470 0.000 0.000 0.293 173 S C 1.473 176.129 174.600 0.094 0.000 1.292 173 S CA 1.191 59.431 58.200 0.066 0.000 1.063 173 S CB 0.077 63.299 63.200 0.037 0.000 0.831 173 S HN 1.885 nan 8.310 nan 0.000 0.499 174 G N 2.683 111.543 108.800 0.100 0.000 2.195 174 G HA2 -0.131 3.829 3.960 0.000 0.000 0.246 174 G HA3 -0.131 3.829 3.960 0.000 0.000 0.246 174 G C 0.288 175.305 174.900 0.194 0.000 0.984 174 G CA 0.071 45.254 45.100 0.138 0.000 0.633 174 G HN 1.576 nan 8.290 nan 0.000 0.525 175 A N 0.178 123.102 122.820 0.172 0.000 2.520 175 A HA 0.767 5.087 4.320 0.000 0.000 0.245 175 A C 0.722 178.416 177.584 0.184 0.000 1.072 175 A CA 1.406 53.552 52.037 0.182 0.000 0.761 175 A CB 0.422 19.506 19.000 0.140 0.000 1.004 175 A HN 2.135 nan 8.150 nan 0.000 0.499 176 A N 2.697 125.669 122.820 0.253 0.000 2.401 176 A HA 0.706 5.026 4.320 0.000 0.000 0.310 176 A C 0.188 177.905 177.584 0.221 0.000 1.075 176 A CA -0.818 51.379 52.037 0.266 0.000 0.746 176 A CB 0.748 19.987 19.000 0.397 0.000 1.277 176 A HN 1.003 nan 8.150 nan 0.000 0.425 177 R N 2.138 122.714 120.500 0.127 0.000 2.347 177 R HA 0.348 4.689 4.340 0.000 0.000 0.304 177 R C 0.019 176.291 176.300 -0.047 0.000 1.072 177 R CA -0.163 55.959 56.100 0.038 0.000 0.980 177 R CB 0.099 30.410 30.300 0.020 0.000 0.986 177 R HN 0.758 nan 8.270 nan 0.000 0.448 178 I N 2.836 123.286 120.570 -0.199 0.000 2.277 178 I HA -0.090 4.080 4.170 0.000 0.000 0.243 178 I C 1.167 177.009 176.117 -0.457 0.000 1.094 178 I CA 0.311 61.291 61.300 -0.534 0.000 1.393 178 I CB -0.111 37.462 38.000 -0.711 0.000 1.078 178 I HN 0.619 nan 8.210 nan 0.000 0.417 179 R N 1.272 121.614 120.500 -0.262 0.000 2.486 179 R HA 0.018 4.358 4.340 0.000 0.000 0.303 179 R C 0.894 177.120 176.300 -0.124 0.000 0.958 179 R CA 1.276 57.272 56.100 -0.175 0.000 1.077 179 R CB 0.025 30.271 30.300 -0.090 0.000 0.921 179 R HN 0.523 nan 8.270 nan 0.000 0.406 180 G N 2.691 111.431 108.800 -0.100 0.000 2.254 180 G HA2 -0.216 3.744 3.960 0.000 0.000 0.225 180 G HA3 -0.216 3.744 3.960 0.000 0.000 0.225 180 G C -0.208 174.685 174.900 -0.011 0.000 1.003 180 G CA -0.097 44.980 45.100 -0.037 0.000 0.622 180 G HN 0.598 nan 8.290 nan 0.000 0.507 181 E N 1.322 121.487 120.200 -0.058 0.000 2.415 181 E HA 0.394 4.744 4.350 0.000 0.000 0.262 181 E C -0.020 176.689 176.600 0.181 0.000 1.038 181 E CA 0.525 56.959 56.400 0.056 0.000 0.921 181 E CB 0.706 30.404 29.700 -0.004 0.000 0.950 181 E HN 0.200 nan 8.360 nan 0.000 0.438 182 T N 2.827 117.521 114.554 0.233 0.000 2.767 182 T HA 0.321 4.671 4.350 0.000 0.000 0.284 182 T C -0.379 174.494 174.700 0.287 0.000 0.973 182 T CA -0.579 61.662 62.100 0.235 0.000 0.996 182 T CB 0.438 69.390 68.868 0.141 0.000 0.927 182 T HN 0.129 nan 8.240 nan 0.000 0.456 183 L N 4.241 125.621 121.223 0.262 0.000 2.272 183 L HA 0.720 5.060 4.340 0.000 0.000 0.289 183 L C 0.310 177.230 176.870 0.084 0.000 1.032 183 L CA -0.102 54.805 54.840 0.111 0.000 0.810 183 L CB 0.695 42.636 42.059 -0.197 0.000 1.205 183 L HN 0.688 nan 8.230 nan 0.000 0.422 184 G N 6.471 115.326 108.800 0.092 0.000 2.370 184 G HA2 0.553 4.513 3.960 0.000 0.000 0.317 184 G HA3 0.553 4.513 3.960 0.000 0.000 0.317 184 G C -1.046 173.925 174.900 0.119 0.000 1.162 184 G CA -0.555 44.600 45.100 0.091 0.000 0.922 184 G HN 0.580 nan 8.290 nan 0.000 0.454 185 L N 2.987 124.307 121.223 0.162 0.000 2.282 185 L HA 0.458 4.798 4.340 0.000 0.000 0.288 185 L C -0.142 176.887 176.870 0.265 0.000 1.033 185 L CA -0.692 54.292 54.840 0.240 0.000 0.807 185 L CB 1.909 44.142 42.059 0.289 0.000 1.209 185 L HN 0.353 nan 8.230 nan 0.000 0.423 186 I N 3.444 124.157 120.570 0.238 0.000 2.287 186 I HA 0.487 4.657 4.170 0.000 0.000 0.290 186 I C 0.568 176.817 176.117 0.220 0.000 1.069 186 I CA -0.109 61.336 61.300 0.242 0.000 1.237 186 I CB 0.968 39.080 38.000 0.185 0.000 1.418 186 I HN 0.819 nan 8.210 nan 0.000 0.481 187 G N 5.300 114.231 108.800 0.219 0.000 3.439 187 G HA2 -0.206 3.754 3.960 0.000 0.000 0.686 187 G HA3 -0.206 3.754 3.960 0.000 0.000 0.686 187 G C -0.922 174.111 174.900 0.222 0.000 1.075 187 G CA -0.865 44.345 45.100 0.184 0.000 0.926 187 G HN 0.447 nan 8.290 nan 0.000 0.485 188 F N 4.048 123.937 119.950 -0.101 0.000 2.627 188 F HA 0.575 5.102 4.527 0.000 0.000 0.329 188 F C 1.032 176.685 175.800 -0.246 0.000 1.378 188 F CA -0.030 57.775 58.000 -0.325 0.000 1.134 188 F CB 0.253 38.682 39.000 -0.951 0.000 1.229 188 F HN 0.724 nan 8.300 nan 0.000 0.537 189 G N 1.214 109.885 108.800 -0.215 0.000 2.975 189 G HA2 0.165 4.125 3.960 0.000 0.000 0.159 189 G HA3 0.165 4.125 3.960 0.000 0.000 0.159 189 G C 1.104 175.819 174.900 -0.309 0.000 1.525 189 G CA -0.361 44.612 45.100 -0.212 0.000 1.075 189 G HN 0.311 nan 8.290 nan 0.000 0.574 190 R N -0.654 119.731 120.500 -0.191 0.000 2.062 190 R HA 0.007 4.347 4.340 0.000 0.000 0.229 190 R C 2.975 179.150 176.300 -0.208 0.000 1.128 190 R CA 1.917 57.905 56.100 -0.186 0.000 0.960 190 R CB -0.651 29.587 30.300 -0.105 0.000 0.855 190 R HN 0.580 nan 8.270 nan 0.000 0.432 191 T N -1.904 112.550 114.554 -0.166 0.000 2.857 191 T HA -0.016 4.334 4.350 0.000 0.000 0.266 191 T C 2.154 176.614 174.700 -0.399 0.000 1.048 191 T CA 1.086 63.068 62.100 -0.198 0.000 1.139 191 T CB -0.500 68.331 68.868 -0.061 0.000 0.874 191 T HN 0.295 nan 8.240 nan 0.000 0.455 192 G N 1.109 109.671 108.800 -0.396 0.000 2.421 192 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 192 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 192 G C 1.670 176.295 174.900 -0.458 0.000 1.171 192 G CA 0.813 45.674 45.100 -0.400 0.000 0.775 192 G HN 0.602 nan 8.290 nan 0.000 0.543 193 Q N 0.171 119.489 119.800 -0.804 0.000 2.124 193 Q HA 0.019 4.359 4.340 0.000 0.000 0.202 193 Q C 3.004 178.804 176.000 -0.334 0.000 0.977 193 Q CA 1.217 56.523 55.803 -0.828 0.000 0.850 193 Q CB -0.272 27.968 28.738 -0.830 0.000 0.901 193 Q HN 0.481 nan 8.270 nan 0.000 0.429 194 A N 0.274 122.926 122.820 -0.280 0.000 1.908 194 A HA -0.158 4.162 4.320 0.000 0.000 0.218 194 A C 2.314 179.824 177.584 -0.123 0.000 1.181 194 A CA 1.463 53.400 52.037 -0.165 0.000 0.627 194 A CB -0.687 18.226 19.000 -0.146 0.000 0.818 194 A HN 0.223 nan 8.150 nan 0.000 0.445 195 V N -0.185 119.622 119.914 -0.178 0.000 2.358 195 V HA -0.223 3.897 4.120 0.000 0.000 0.246 195 V C 3.059 179.136 176.094 -0.028 0.000 1.047 195 V CA 1.812 64.037 62.300 -0.125 0.000 1.035 195 V CB -1.330 30.358 31.823 -0.224 0.000 0.658 195 V HN 0.619 nan 8.190 nan 0.000 0.452 196 A N 0.072 122.908 122.820 0.027 0.000 1.892 196 A HA -0.206 4.114 4.320 0.000 0.000 0.218 196 A C 2.397 180.039 177.584 0.096 0.000 1.188 196 A CA 2.315 54.426 52.037 0.125 0.000 0.631 196 A CB -0.847 18.340 19.000 0.311 0.000 0.822 196 A HN 0.348 nan 8.150 nan 0.000 0.447 197 V N -0.319 119.625 119.914 0.050 0.000 2.392 197 V HA -0.288 3.832 4.120 0.000 0.000 0.249 197 V C 2.617 178.748 176.094 0.062 0.000 1.059 197 V CA 2.428 64.752 62.300 0.041 0.000 1.051 197 V CB -0.806 31.016 31.823 -0.001 0.000 0.658 197 V HN 0.558 nan 8.190 nan 0.000 0.455 198 R N -0.271 120.277 120.500 0.081 0.000 2.173 198 R HA 0.177 4.517 4.340 0.000 0.000 0.208 198 R C 2.329 178.819 176.300 0.316 0.000 1.035 198 R CA 0.992 57.188 56.100 0.159 0.000 1.004 198 R CB -0.394 29.998 30.300 0.153 0.000 0.917 198 R HN 0.493 nan 8.270 nan 0.000 0.462 199 A N 1.355 124.324 122.820 0.248 0.000 1.968 199 A HA -0.127 4.193 4.320 0.000 0.000 0.217 199 A C 1.759 179.619 177.584 0.460 0.000 1.169 199 A CA 1.115 53.371 52.037 0.365 0.000 0.638 199 A CB -0.125 18.906 19.000 0.052 0.000 0.812 199 A HN 0.122 nan 8.150 nan 0.000 0.446 200 K N -0.013 120.537 120.400 0.250 0.000 2.044 200 K HA -0.139 4.181 4.320 0.000 0.000 0.210 200 K C 2.156 178.829 176.600 0.122 0.000 1.049 200 K CA 1.427 57.820 56.287 0.177 0.000 0.927 200 K CB -0.352 32.210 32.500 0.103 0.000 0.713 200 K HN 0.438 nan 8.250 nan 0.000 0.443 201 A N 0.174 123.004 122.820 0.017 0.000 2.070 201 A HA -0.111 4.209 4.320 0.000 0.000 0.220 201 A C 1.674 179.118 177.584 -0.235 0.000 1.159 201 A CA 1.150 53.086 52.037 -0.168 0.000 0.656 201 A CB -0.641 18.160 19.000 -0.333 0.000 0.800 201 A HN 0.269 nan 8.150 nan 0.000 0.453 202 F N -0.883 119.103 119.950 0.060 0.000 2.780 202 F HA 0.305 4.832 4.527 0.000 0.000 0.299 202 F C 1.884 177.609 175.800 -0.125 0.000 1.146 202 F CA 0.804 58.798 58.000 -0.011 0.000 1.428 202 F CB 0.016 39.053 39.000 0.061 0.000 1.115 202 F HN 0.358 nan 8.300 nan 0.000 0.583 203 G N -0.183 108.671 108.800 0.089 0.000 2.141 203 G HA2 -0.282 3.678 3.960 0.000 0.000 0.231 203 G HA3 -0.282 3.678 3.960 0.000 0.000 0.231 203 G C 0.138 175.020 174.900 -0.030 0.000 0.984 203 G CA -0.737 44.360 45.100 -0.004 0.000 0.660 203 G HN 0.209 nan 8.290 nan 0.000 0.525 204 F N 1.533 121.525 119.950 0.070 0.000 2.529 204 F HA 0.493 5.020 4.527 -0.000 0.000 0.365 204 F C 1.253 177.085 175.800 0.053 0.000 1.102 204 F CA 0.643 58.671 58.000 0.047 0.000 1.271 204 F CB 1.419 40.454 39.000 0.059 0.000 1.120 204 F HN 0.059 nan 8.300 nan 0.000 0.579 205 S N 3.183 119.031 115.700 0.248 0.000 2.430 205 S HA 0.492 4.962 4.470 0.000 0.000 0.289 205 S C -0.685 174.019 174.600 0.173 0.000 1.143 205 S CA -0.746 57.554 58.200 0.166 0.000 1.067 205 S CB 0.253 63.517 63.200 0.107 0.000 0.964 205 S HN 0.340 nan 8.310 nan 0.000 0.485 206 V N 5.925 125.920 119.914 0.134 0.000 2.427 206 V HA 0.624 4.744 4.120 0.000 0.000 0.286 206 V C 0.083 176.211 176.094 0.055 0.000 1.034 206 V CA -0.561 61.800 62.300 0.101 0.000 0.893 206 V CB 1.357 33.243 31.823 0.105 0.000 0.982 206 V HN 0.733 nan 8.190 nan 0.000 0.452 207 I N 5.029 125.623 120.570 0.040 0.000 2.722 207 I HA 0.760 4.930 4.170 0.000 0.000 0.295 207 I C -0.833 175.291 176.117 0.011 0.000 1.161 207 I CA -0.763 60.524 61.300 -0.022 0.000 1.032 207 I CB 1.730 39.720 38.000 -0.016 0.000 1.244 207 I HN 0.782 nan 8.210 nan 0.000 0.421 208 F N 5.405 125.220 119.950 -0.224 0.000 2.626 208 F HA 0.838 5.365 4.527 0.001 0.000 0.311 208 F C -1.752 173.982 175.800 -0.111 0.000 1.088 208 F CA -1.317 56.556 58.000 -0.212 0.000 0.949 208 F CB 1.474 40.160 39.000 -0.524 0.000 1.322 208 F HN 0.575 nan 8.300 nan 0.000 0.461 209 Y N 2.428 122.774 120.300 0.077 0.000 2.346 209 Y HA 0.586 5.136 4.550 0.001 0.000 0.332 209 Y C -1.860 174.141 175.900 0.168 0.000 0.985 209 Y CA -1.046 57.035 58.100 -0.031 0.000 1.112 209 Y CB 1.350 39.771 38.460 -0.065 0.000 1.170 209 Y HN 0.826 nan 8.280 nan 0.000 0.447 210 D N 8.861 129.072 120.400 -0.316 0.000 2.319 210 D HA 0.242 4.882 4.640 0.000 0.000 0.237 210 D C -2.508 173.567 176.300 -0.375 0.000 1.353 210 D CA -1.460 52.375 54.000 -0.275 0.000 0.992 210 D CB 2.148 43.033 40.800 0.140 0.000 1.368 210 D HN 0.379 nan 8.370 nan 0.000 0.564 211 P HA 0.022 nan 4.420 nan 0.000 0.242 211 P C 0.573 177.622 177.300 -0.419 0.000 1.197 211 P CA 0.360 63.147 63.100 -0.522 0.000 0.765 211 P CB -0.063 31.275 31.700 -0.604 0.000 0.936 212 Y N -1.159 119.132 120.300 -0.015 0.000 2.458 212 Y HA 0.226 4.776 4.550 0.000 0.000 0.254 212 Y C 1.598 177.530 175.900 0.052 0.000 1.120 212 Y CA -0.636 57.481 58.100 0.029 0.000 1.282 212 Y CB 0.178 38.655 38.460 0.028 0.000 1.109 212 Y HN -0.195 nan 8.280 nan 0.000 0.526 213 L N 2.741 124.069 121.223 0.175 0.000 2.456 213 L HA 0.041 4.381 4.340 0.000 0.000 0.272 213 L C 0.379 177.344 176.870 0.159 0.000 1.189 213 L CA -0.185 54.756 54.840 0.169 0.000 0.846 213 L CB 0.782 42.965 42.059 0.207 0.000 1.111 213 L HN 0.305 nan 8.230 nan 0.000 0.475 214 Q N 1.524 121.407 119.800 0.138 0.000 2.394 214 Q HA 0.146 4.486 4.340 0.000 0.000 0.248 214 Q C -1.017 175.071 176.000 0.146 0.000 0.992 214 Q CA -0.949 54.929 55.803 0.124 0.000 0.888 214 Q CB 0.609 29.404 28.738 0.094 0.000 1.257 214 Q HN 0.378 nan 8.270 nan 0.000 0.462 215 D N 0.821 121.302 120.400 0.136 0.000 2.455 215 D HA 0.247 4.887 4.640 0.000 0.000 0.241 215 D C 0.927 177.309 176.300 0.136 0.000 1.138 215 D CA 1.422 55.512 54.000 0.150 0.000 0.877 215 D CB 0.999 41.870 40.800 0.117 0.000 1.187 215 D HN 0.909 nan 8.370 nan 0.000 0.451 216 G N 1.205 110.101 108.800 0.159 0.000 2.705 216 G HA2 -0.225 3.735 3.960 0.000 0.000 0.193 216 G HA3 -0.225 3.735 3.960 0.000 0.000 0.193 216 G C 1.217 176.211 174.900 0.157 0.000 1.015 216 G CA -0.012 45.169 45.100 0.135 0.000 0.743 216 G HN 0.476 nan 8.290 nan 0.000 0.476 217 I N 2.542 123.230 120.570 0.198 0.000 2.286 217 I HA -0.157 4.013 4.170 0.000 0.000 0.248 217 I C 2.928 179.214 176.117 0.280 0.000 1.115 217 I CA 2.015 63.442 61.300 0.213 0.000 1.392 217 I CB -0.443 37.684 38.000 0.212 0.000 1.065 217 I HN 0.539 nan 8.210 nan 0.000 0.418 218 E N 2.057 122.468 120.200 0.353 0.000 2.097 218 E HA -0.259 4.091 4.350 0.000 0.000 0.196 218 E C 2.007 178.718 176.600 0.186 0.000 1.000 218 E CA 1.284 57.877 56.400 0.322 0.000 0.804 218 E CB -0.459 29.360 29.700 0.198 0.000 0.740 218 E HN 0.468 nan 8.360 nan 0.000 0.454 219 R N 0.927 121.515 120.500 0.147 0.000 2.075 219 R HA 0.127 4.467 4.340 0.000 0.000 0.226 219 R C 2.652 179.010 176.300 0.097 0.000 1.114 219 R CA 1.149 57.312 56.100 0.104 0.000 0.972 219 R CB -0.985 29.367 30.300 0.086 0.000 0.869 219 R HN 0.201 nan 8.270 nan 0.000 0.437 220 S N 1.824 117.586 115.700 0.105 0.000 2.353 220 S HA -0.033 4.437 4.470 0.000 0.000 0.222 220 S C 1.922 176.576 174.600 0.089 0.000 1.035 220 S CA 1.093 59.343 58.200 0.084 0.000 1.025 220 S CB -0.210 63.036 63.200 0.076 0.000 0.902 220 S HN 0.219 nan 8.310 nan 0.000 0.440 221 L N 1.049 122.348 121.223 0.126 0.000 2.612 221 L HA 0.237 4.577 4.340 0.000 0.000 0.230 221 L C 1.353 178.298 176.870 0.124 0.000 1.140 221 L CA 0.141 55.059 54.840 0.130 0.000 0.896 221 L CB -0.957 41.218 42.059 0.194 0.000 1.065 221 L HN 0.491 nan 8.230 nan 0.000 0.447 222 G N 1.776 110.641 108.800 0.108 0.000 2.338 222 G HA2 -0.223 3.737 3.960 0.000 0.000 0.296 222 G HA3 -0.223 3.737 3.960 0.000 0.000 0.296 222 G C 0.025 174.980 174.900 0.092 0.000 1.040 222 G CA 0.517 45.670 45.100 0.087 0.000 1.004 222 G HN 0.343 nan 8.290 nan 0.000 0.509 223 V N -3.953 116.025 119.914 0.107 0.000 3.074 223 V HA 0.863 4.983 4.120 0.000 0.000 0.314 223 V C -0.001 176.116 176.094 0.040 0.000 1.117 223 V CA -1.374 60.975 62.300 0.082 0.000 1.014 223 V CB 1.869 33.744 31.823 0.087 0.000 1.057 223 V HN 0.352 nan 8.190 nan 0.000 0.438 224 Q N 1.415 121.202 119.800 -0.022 0.000 2.259 224 Q HA 0.559 4.899 4.340 0.000 0.000 0.246 224 Q C -0.532 175.257 176.000 -0.353 0.000 0.920 224 Q CA -0.464 55.272 55.803 -0.112 0.000 0.895 224 Q CB 1.869 30.562 28.738 -0.075 0.000 1.220 224 Q HN 0.721 nan 8.270 nan 0.000 0.439 225 R N 1.214 121.412 120.500 -0.504 0.000 2.562 225 R HA 0.533 4.873 4.340 0.000 0.000 0.298 225 R C -1.000 174.852 176.300 -0.747 0.000 0.961 225 R CA -0.562 54.928 56.100 -1.016 0.000 0.881 225 R CB 1.274 30.864 30.300 -1.184 0.000 1.159 225 R HN 0.548 nan 8.270 nan 0.000 0.450 226 V N 1.476 120.962 119.914 -0.714 0.000 2.881 226 V HA 0.493 4.613 4.120 0.000 0.000 0.316 226 V C -0.680 175.109 176.094 -0.509 0.000 1.070 226 V CA -0.501 61.542 62.300 -0.427 0.000 0.976 226 V CB 1.646 33.357 31.823 -0.187 0.000 1.038 226 V HN 0.879 nan 8.190 nan 0.000 0.446 227 Y N 0.819 121.127 120.300 0.012 0.000 2.557 227 Y HA 0.412 4.962 4.550 -0.000 0.000 0.247 227 Y C 1.123 177.111 175.900 0.146 0.000 1.164 227 Y CA 0.296 58.453 58.100 0.095 0.000 1.218 227 Y CB 0.673 39.147 38.460 0.023 0.000 1.210 227 Y HN 0.932 nan 8.280 nan 0.000 0.529 228 T N -3.462 111.113 114.554 0.035 0.000 2.903 228 T HA 0.269 4.619 4.350 0.000 0.000 0.299 228 T C 0.353 174.559 174.700 -0.824 0.000 1.093 228 T CA -0.788 61.160 62.100 -0.253 0.000 1.002 228 T CB 1.730 70.520 68.868 -0.130 0.000 1.127 228 T HN -0.018 nan 8.240 nan 0.000 0.488 229 L N 1.343 121.859 121.223 -1.177 0.000 2.079 229 L HA -0.009 4.331 4.340 0.000 0.000 0.210 229 L C 2.695 179.252 176.870 -0.520 0.000 1.081 229 L CA 1.908 56.155 54.840 -0.987 0.000 0.752 229 L CB -1.018 40.687 42.059 -0.591 0.000 0.896 229 L HN 0.962 nan 8.230 nan 0.000 0.433 230 Q N -0.680 118.858 119.800 -0.437 0.000 2.045 230 Q HA -0.268 4.072 4.340 0.000 0.000 0.206 230 Q C 1.730 177.399 176.000 -0.551 0.000 0.991 230 Q CA 2.299 57.776 55.803 -0.544 0.000 0.851 230 Q CB -0.060 28.419 28.738 -0.432 0.000 0.911 230 Q HN 0.572 nan 8.270 nan 0.000 0.418 231 D N 0.287 120.516 120.400 -0.285 0.000 2.178 231 D HA -0.145 4.496 4.640 0.000 0.000 0.202 231 D C 1.777 178.024 176.300 -0.088 0.000 0.974 231 D CA 0.606 54.554 54.000 -0.086 0.000 0.841 231 D CB -0.152 40.632 40.800 -0.028 0.000 0.953 231 D HN 0.264 nan 8.370 nan 0.000 0.478 232 L N -0.067 121.047 121.223 -0.181 0.000 2.056 232 L HA -0.079 4.261 4.340 0.000 0.000 0.207 232 L C 2.044 178.874 176.870 -0.068 0.000 1.078 232 L CA 0.918 55.692 54.840 -0.109 0.000 0.749 232 L CB -0.022 41.968 42.059 -0.115 0.000 0.901 232 L HN 0.014 nan 8.230 nan 0.000 0.433 233 L N -1.514 119.627 121.223 -0.136 0.000 2.056 233 L HA -0.213 4.127 4.340 0.000 0.000 0.207 233 L C 2.544 179.428 176.870 0.023 0.000 1.078 233 L CA 0.883 55.670 54.840 -0.089 0.000 0.749 233 L CB -0.687 41.265 42.059 -0.177 0.000 0.901 233 L HN 0.248 nan 8.230 nan 0.000 0.433 234 Y N 0.624 120.891 120.300 -0.055 0.000 2.207 234 Y HA -0.245 4.305 4.550 0.000 0.000 0.287 234 Y C 2.523 178.406 175.900 -0.029 0.000 1.156 234 Y CA 1.025 59.097 58.100 -0.046 0.000 1.182 234 Y CB -0.570 37.862 38.460 -0.047 0.000 0.979 234 Y HN 0.328 nan 8.280 nan 0.000 0.521 235 Q N -1.096 118.784 119.800 0.133 0.000 2.356 235 Q HA 0.128 4.468 4.340 0.000 0.000 0.205 235 Q C 0.161 176.204 176.000 0.071 0.000 0.901 235 Q CA 0.063 55.914 55.803 0.080 0.000 0.938 235 Q CB 0.413 29.185 28.738 0.056 0.000 1.081 235 Q HN 0.100 nan 8.270 nan 0.000 0.517 236 S N 0.932 116.676 115.700 0.073 0.000 2.489 236 S HA 0.143 4.613 4.470 0.000 0.000 0.291 236 S C 0.016 174.675 174.600 0.097 0.000 1.151 236 S CA -0.653 57.601 58.200 0.089 0.000 1.082 236 S CB 1.297 64.544 63.200 0.079 0.000 1.019 236 S HN 0.131 nan 8.310 nan 0.000 0.492 237 D N 0.709 121.195 120.400 0.144 0.000 2.240 237 D HA 0.048 4.688 4.640 0.000 0.000 0.206 237 D C 0.331 176.751 176.300 0.200 0.000 0.963 237 D CA 0.683 54.772 54.000 0.148 0.000 0.863 237 D CB 0.370 41.299 40.800 0.215 0.000 0.973 237 D HN 0.407 nan 8.370 nan 0.000 0.501 238 C N 1.403 120.873 119.300 0.284 0.000 2.397 238 C HA 0.512 4.972 4.460 0.000 0.000 0.325 238 C C -0.651 174.448 174.990 0.181 0.000 1.201 238 C CA -0.550 58.654 59.018 0.310 0.000 1.377 238 C CB 0.430 28.469 27.740 0.498 0.000 2.038 238 C HN -0.136 nan 8.230 nan 0.000 0.457 239 V N 5.243 125.237 119.914 0.134 0.000 2.398 239 V HA 0.697 4.817 4.120 0.000 0.000 0.286 239 V C 0.172 176.299 176.094 0.055 0.000 1.026 239 V CA 0.002 62.352 62.300 0.083 0.000 0.868 239 V CB 1.783 33.638 31.823 0.054 0.000 0.982 239 V HN 0.904 nan 8.190 nan 0.000 0.443 240 S N 5.255 120.985 115.700 0.051 0.000 2.594 240 S HA 0.690 5.160 4.470 0.000 0.000 0.296 240 S C -0.907 173.643 174.600 -0.084 0.000 1.124 240 S CA -0.580 57.611 58.200 -0.014 0.000 1.011 240 S CB 0.892 64.142 63.200 0.085 0.000 1.016 240 S HN 0.546 nan 8.310 nan 0.000 0.485 241 L N 5.741 126.803 121.223 -0.268 0.000 2.319 241 L HA 0.488 4.828 4.340 0.000 0.000 0.280 241 L C 0.441 176.946 176.870 -0.609 0.000 1.099 241 L CA -0.112 54.569 54.840 -0.266 0.000 0.828 241 L CB 0.513 42.462 42.059 -0.184 0.000 1.150 241 L HN 0.735 nan 8.230 nan 0.000 0.442 242 H N 1.810 120.897 119.070 0.028 0.000 3.064 242 H HA 0.166 4.722 4.556 0.000 0.000 0.232 242 H C -0.586 174.753 175.328 0.018 0.000 1.308 242 H CA -0.481 55.574 56.048 0.012 0.000 1.010 242 H CB 0.760 30.530 29.762 0.013 0.000 2.408 242 H HN 0.692 nan 8.280 nan 0.000 0.599 243 C N 0.923 120.271 119.300 0.080 0.000 2.397 243 C HA 0.557 5.017 4.460 0.000 0.000 0.343 243 C C 0.807 175.813 174.990 0.026 0.000 1.188 243 C CA -1.099 57.964 59.018 0.074 0.000 1.992 243 C CB 1.480 29.278 27.740 0.097 0.000 2.358 243 C HN 0.582 nan 8.230 nan 0.000 0.518 244 N N 1.603 120.306 118.700 0.005 0.000 2.525 244 N HA 0.235 4.975 4.740 0.000 0.000 0.271 244 N C -0.818 174.664 175.510 -0.045 0.000 1.194 244 N CA -0.352 52.657 53.050 -0.069 0.000 0.964 244 N CB 0.958 39.351 38.487 -0.157 0.000 1.126 244 N HN 0.814 nan 8.380 nan 0.000 0.452 245 L N 2.008 123.189 121.223 -0.069 0.000 2.410 245 L HA 0.194 4.534 4.340 0.000 0.000 0.273 245 L C -0.333 176.510 176.870 -0.045 0.000 1.144 245 L CA 0.170 54.997 54.840 -0.022 0.000 0.863 245 L CB -0.457 41.598 42.059 -0.006 0.000 1.140 245 L HN 0.945 nan 8.230 nan 0.000 0.463 246 N N 1.520 120.223 118.700 0.005 0.000 3.157 246 N HA 0.473 5.213 4.740 0.000 0.000 0.291 246 N C 0.535 176.034 175.510 -0.018 0.000 1.515 246 N CA -0.168 52.871 53.050 -0.018 0.000 0.807 246 N CB 0.266 38.740 38.487 -0.021 0.000 1.672 246 N HN 0.258 nan 8.380 nan 0.000 0.592 247 E N -0.943 119.192 120.200 -0.108 0.000 2.171 247 E HA -0.222 4.128 4.350 0.000 0.000 0.197 247 E C 0.907 177.454 176.600 -0.088 0.000 0.997 247 E CA 2.099 58.385 56.400 -0.189 0.000 0.810 247 E CB -1.267 28.184 29.700 -0.415 0.000 0.738 247 E HN 0.764 nan 8.360 nan 0.000 0.467 248 H N -1.247 117.881 119.070 0.097 0.000 2.652 248 H HA 0.164 4.720 4.556 0.000 0.000 0.274 248 H C 0.833 176.239 175.328 0.129 0.000 1.021 248 H CA 0.214 56.332 56.048 0.117 0.000 1.187 248 H CB 0.677 30.524 29.762 0.142 0.000 1.505 248 H HN 0.508 nan 8.280 nan 0.000 0.530 249 N N -0.388 118.449 118.700 0.230 0.000 2.291 249 N HA -0.073 4.667 4.740 0.000 0.000 0.244 249 N C -0.415 175.187 175.510 0.155 0.000 1.216 249 N CA -0.315 52.845 53.050 0.184 0.000 0.879 249 N CB -0.488 38.104 38.487 0.175 0.000 1.167 249 N HN 0.332 nan 8.380 nan 0.000 0.515 250 H N 1.433 120.540 119.070 0.062 0.000 2.886 250 H HA 0.007 4.563 4.556 0.000 0.000 0.329 250 H C -0.208 175.159 175.328 0.064 0.000 1.044 250 H CA 0.696 56.743 56.048 -0.002 0.000 1.456 250 H CB 0.223 29.935 29.762 -0.084 0.000 1.464 250 H HN 0.455 nan 8.280 nan 0.000 0.573 251 H N 2.900 121.633 119.070 -0.561 0.000 2.626 251 H HA -0.219 4.337 4.556 0.000 0.000 0.317 251 H C 1.340 176.604 175.328 -0.107 0.000 1.140 251 H CA 0.057 55.906 56.048 -0.332 0.000 1.134 251 H CB -0.419 29.148 29.762 -0.325 0.000 1.486 251 H HN 0.496 nan 8.280 nan 0.000 0.417 252 L N 0.303 121.563 121.223 0.062 0.000 1.990 252 L HA -0.126 4.214 4.340 0.000 0.000 0.213 252 L C 1.117 178.018 176.870 0.051 0.000 1.072 252 L CA 1.859 56.743 54.840 0.073 0.000 0.755 252 L CB 0.013 42.122 42.059 0.083 0.000 0.889 252 L HN 0.335 nan 8.230 nan 0.000 0.432 253 I N 1.084 121.670 120.570 0.027 0.000 2.308 253 I HA 0.163 4.333 4.170 0.000 0.000 0.293 253 I C -0.077 176.022 176.117 -0.029 0.000 1.078 253 I CA 0.071 61.371 61.300 0.001 0.000 1.292 253 I CB -0.856 37.137 38.000 -0.013 0.000 1.423 253 I HN 0.460 nan 8.210 nan 0.000 0.493 254 N N 3.220 121.912 118.700 -0.013 0.000 3.229 254 N HA 0.248 4.988 4.740 0.000 0.000 0.315 254 N C 0.495 176.001 175.510 -0.006 0.000 1.520 254 N CA -0.678 52.347 53.050 -0.042 0.000 0.769 254 N CB 0.433 38.922 38.487 0.004 0.000 1.766 254 N HN 0.171 nan 8.380 nan 0.000 0.618 255 D N -0.920 119.483 120.400 0.005 0.000 2.133 255 D HA -0.181 4.459 4.640 0.000 0.000 0.195 255 D C 1.148 177.489 176.300 0.067 0.000 0.997 255 D CA 1.403 55.420 54.000 0.028 0.000 0.840 255 D CB -0.175 40.651 40.800 0.045 0.000 0.947 255 D HN 0.449 nan 8.370 nan 0.000 0.452 256 F N 0.445 120.379 119.950 -0.027 0.000 2.128 256 F HA -0.084 4.443 4.527 -0.001 0.000 0.295 256 F C 2.530 178.310 175.800 -0.034 0.000 1.100 256 F CA 2.147 60.133 58.000 -0.022 0.000 1.260 256 F CB -0.638 38.351 39.000 -0.018 0.000 1.009 256 F HN 0.053 nan 8.300 nan 0.000 0.476 257 T N -1.316 113.291 114.554 0.088 0.000 2.985 257 T HA -0.070 4.280 4.350 0.000 0.000 0.266 257 T C 2.137 176.784 174.700 -0.089 0.000 1.076 257 T CA 0.983 63.077 62.100 -0.011 0.000 1.135 257 T CB -0.645 68.249 68.868 0.043 0.000 0.890 257 T HN 0.221 nan 8.240 nan 0.000 0.480 258 I N 1.803 122.334 120.570 -0.064 0.000 2.286 258 I HA -0.096 4.074 4.170 0.000 0.000 0.248 258 I C 2.353 178.419 176.117 -0.084 0.000 1.115 258 I CA 1.365 62.628 61.300 -0.061 0.000 1.392 258 I CB -0.613 37.363 38.000 -0.041 0.000 1.065 258 I HN 0.363 nan 8.210 nan 0.000 0.418 259 K N 0.455 120.775 120.400 -0.133 0.000 2.362 259 K HA -0.158 4.162 4.320 0.000 0.000 0.200 259 K C 1.832 178.357 176.600 -0.126 0.000 1.046 259 K CA 0.797 56.997 56.287 -0.145 0.000 0.952 259 K CB -0.059 32.313 32.500 -0.213 0.000 0.753 259 K HN 0.483 nan 8.250 nan 0.000 0.466 260 Q N -0.051 119.655 119.800 -0.156 0.000 2.432 260 Q HA 0.085 4.425 4.340 0.000 0.000 0.205 260 Q C 0.428 176.445 176.000 0.028 0.000 0.945 260 Q CA 0.229 55.981 55.803 -0.085 0.000 0.924 260 Q CB 0.153 28.693 28.738 -0.330 0.000 1.016 260 Q HN 0.310 nan 8.270 nan 0.000 0.503 261 M N 0.912 120.505 119.600 -0.013 0.000 2.228 261 M HA 0.184 4.665 4.480 0.000 0.000 0.326 261 M C 0.201 176.520 176.300 0.031 0.000 1.122 261 M CA -0.006 55.302 55.300 0.013 0.000 1.161 261 M CB 0.542 33.135 32.600 -0.011 0.000 1.437 261 M HN -0.018 nan 8.290 nan 0.000 0.465 262 R N 1.152 121.669 120.500 0.028 0.000 2.590 262 R HA 0.044 4.384 4.340 0.000 0.000 0.274 262 R C 0.075 176.356 176.300 -0.032 0.000 1.061 262 R CA -0.429 55.672 56.100 0.002 0.000 1.081 262 R CB 0.320 30.619 30.300 -0.002 0.000 0.984 262 R HN 0.461 nan 8.270 nan 0.000 0.448 263 Q N 1.079 120.855 119.800 -0.040 0.000 2.320 263 Q HA -0.065 4.275 4.340 0.000 0.000 0.311 263 Q C 0.869 176.818 176.000 -0.085 0.000 1.083 263 Q CA 1.524 57.294 55.803 -0.055 0.000 1.001 263 Q CB 0.498 29.206 28.738 -0.051 0.000 1.074 263 Q HN 0.957 nan 8.270 nan 0.000 0.379 264 G N 2.214 110.952 108.800 -0.104 0.000 2.160 264 G HA2 -0.253 3.707 3.960 0.000 0.000 0.244 264 G HA3 -0.253 3.707 3.960 0.000 0.000 0.244 264 G C 0.310 175.028 174.900 -0.302 0.000 1.022 264 G CA 0.202 45.197 45.100 -0.176 0.000 0.741 264 G HN 0.896 nan 8.290 nan 0.000 0.508 265 A N -0.778 121.921 122.820 -0.203 0.000 2.313 265 A HA 0.785 5.106 4.320 0.000 0.000 0.261 265 A C 0.076 177.538 177.584 -0.204 0.000 1.090 265 A CA -0.081 51.836 52.037 -0.199 0.000 0.807 265 A CB 0.544 19.512 19.000 -0.053 0.000 1.055 265 A HN 0.641 nan 8.150 nan 0.000 0.492 266 F N -0.489 119.455 119.950 -0.010 0.000 2.458 266 F HA 0.549 5.076 4.527 0.001 0.000 0.330 266 F C -0.050 175.748 175.800 -0.004 0.000 1.082 266 F CA -0.814 57.171 58.000 -0.026 0.000 0.995 266 F CB 1.849 40.796 39.000 -0.089 0.000 1.170 266 F HN 0.415 nan 8.300 nan 0.000 0.478 267 L N 3.518 124.864 121.223 0.204 0.000 2.362 267 L HA 0.742 5.082 4.340 0.000 0.000 0.275 267 L C -1.315 175.565 176.870 0.016 0.000 0.998 267 L CA -0.678 54.211 54.840 0.082 0.000 0.820 267 L CB 1.810 43.897 42.059 0.046 0.000 1.270 267 L HN 0.332 nan 8.230 nan 0.000 0.415 268 V N 4.184 124.077 119.914 -0.034 0.000 2.588 268 V HA 0.590 4.711 4.120 0.000 0.000 0.304 268 V C -0.849 175.133 176.094 -0.186 0.000 1.042 268 V CA -0.652 61.577 62.300 -0.118 0.000 0.877 268 V CB 1.838 33.610 31.823 -0.085 0.000 0.996 268 V HN 0.782 nan 8.190 nan 0.000 0.425 269 N N 3.181 121.725 118.700 -0.260 0.000 2.609 269 N HA 0.557 5.297 4.740 0.000 0.000 0.268 269 N C -0.135 175.167 175.510 -0.347 0.000 1.106 269 N CA -0.054 52.823 53.050 -0.289 0.000 0.823 269 N CB 1.891 40.236 38.487 -0.236 0.000 1.263 269 N HN 0.779 nan 8.380 nan 0.000 0.533 270 A N 1.991 124.615 122.820 -0.326 0.000 2.574 270 A HA 0.641 4.961 4.320 0.000 0.000 0.283 270 A C 1.048 178.511 177.584 -0.203 0.000 1.270 270 A CA 0.341 52.224 52.037 -0.257 0.000 0.945 270 A CB -0.116 18.811 19.000 -0.122 0.000 1.127 270 A HN 0.613 nan 8.150 nan 0.000 0.522 271 A N 0.198 122.884 122.820 -0.224 0.000 2.383 271 A HA 0.627 4.947 4.320 0.000 0.000 0.225 271 A C 0.710 178.224 177.584 -0.117 0.000 1.946 271 A CA 0.345 52.298 52.037 -0.139 0.000 0.739 271 A CB 0.348 19.268 19.000 -0.133 0.000 1.405 271 A HN 0.225 nan 8.150 nan 0.000 0.548 272 R N -0.751 119.692 120.500 -0.096 0.000 2.564 272 R HA 0.418 4.758 4.340 0.000 0.000 0.284 272 R C -0.408 175.873 176.300 -0.032 0.000 1.031 272 R CA -0.142 55.933 56.100 -0.042 0.000 0.904 272 R CB 1.014 31.318 30.300 0.007 0.000 1.199 272 R HN 0.575 nan 8.270 nan 0.000 0.443 273 G N -0.007 108.784 108.800 -0.015 0.000 2.313 273 G HA2 0.370 4.330 3.960 0.000 0.000 0.250 273 G HA3 0.370 4.330 3.960 0.000 0.000 0.250 273 G C 0.847 175.808 174.900 0.102 0.000 1.281 273 G CA 0.930 46.046 45.100 0.027 0.000 0.917 273 G HN 0.730 nan 8.290 nan 0.000 0.501 274 G N 1.361 110.235 108.800 0.123 0.000 2.699 274 G HA2 -0.255 3.705 3.960 0.000 0.000 0.198 274 G HA3 -0.255 3.705 3.960 0.000 0.000 0.198 274 G C 1.370 176.314 174.900 0.074 0.000 1.033 274 G CA 0.176 45.384 45.100 0.180 0.000 0.728 274 G HN 0.639 nan 8.290 nan 0.000 0.484 275 L N 0.766 122.026 121.223 0.062 0.000 2.191 275 L HA 0.171 4.511 4.340 0.000 0.000 0.212 275 L C 0.826 177.721 176.870 0.041 0.000 1.103 275 L CA 0.938 55.798 54.840 0.034 0.000 0.769 275 L CB -0.195 41.871 42.059 0.012 0.000 0.908 275 L HN 0.179 nan 8.230 nan 0.000 0.438 276 V N -0.165 119.785 119.914 0.060 0.000 2.448 276 V HA 0.152 4.272 4.120 0.000 0.000 0.295 276 V C -0.599 175.503 176.094 0.013 0.000 1.025 276 V CA -0.879 61.435 62.300 0.023 0.000 0.859 276 V CB 1.919 33.733 31.823 -0.015 0.000 0.988 276 V HN -0.004 nan 8.190 nan 0.000 0.431 277 D N 3.591 123.853 120.400 -0.230 0.000 2.359 277 D HA 0.110 4.750 4.640 0.000 0.000 0.250 277 D C 1.119 177.306 176.300 -0.188 0.000 1.264 277 D CA 0.168 53.838 54.000 -0.549 0.000 0.911 277 D CB 0.930 41.274 40.800 -0.761 0.000 1.056 277 D HN 0.635 nan 8.370 nan 0.000 0.499 278 E N 2.616 122.780 120.200 -0.060 0.000 2.204 278 E HA -0.181 4.170 4.350 0.000 0.000 0.194 278 E C 2.065 178.671 176.600 0.010 0.000 0.989 278 E CA 1.158 57.569 56.400 0.018 0.000 0.824 278 E CB 0.079 29.836 29.700 0.095 0.000 0.756 278 E HN 0.566 nan 8.360 nan 0.000 0.477 279 K N 1.203 121.593 120.400 -0.017 0.000 2.057 279 K HA -0.009 4.311 4.320 0.000 0.000 0.207 279 K C 2.149 178.737 176.600 -0.020 0.000 1.049 279 K CA 1.347 57.629 56.287 -0.008 0.000 0.931 279 K CB -1.017 31.478 32.500 -0.008 0.000 0.714 279 K HN 0.200 nan 8.250 nan 0.000 0.440 280 A N 0.680 123.466 122.820 -0.056 0.000 1.877 280 A HA 0.052 4.372 4.320 0.000 0.000 0.216 280 A C 2.411 179.982 177.584 -0.022 0.000 1.186 280 A CA 1.755 53.764 52.037 -0.045 0.000 0.620 280 A CB -0.504 18.451 19.000 -0.074 0.000 0.822 280 A HN 0.571 nan 8.150 nan 0.000 0.443 281 L N -0.052 121.159 121.223 -0.019 0.000 2.012 281 L HA -0.108 4.232 4.340 0.000 0.000 0.210 281 L C 2.679 179.565 176.870 0.027 0.000 1.073 281 L CA 2.280 57.124 54.840 0.006 0.000 0.748 281 L CB -1.016 41.053 42.059 0.015 0.000 0.891 281 L HN 0.380 nan 8.230 nan 0.000 0.431 282 A N -0.970 121.870 122.820 0.034 0.000 1.873 282 A HA -0.355 3.965 4.320 0.000 0.000 0.218 282 A C 2.362 179.966 177.584 0.033 0.000 1.193 282 A CA 2.269 54.334 52.037 0.047 0.000 0.629 282 A CB -0.897 18.132 19.000 0.049 0.000 0.826 282 A HN 0.685 nan 8.150 nan 0.000 0.447 283 Q N -0.914 118.897 119.800 0.019 0.000 2.079 283 Q HA -0.096 4.244 4.340 0.000 0.000 0.200 283 Q C 2.239 178.244 176.000 0.008 0.000 0.974 283 Q CA 1.430 57.240 55.803 0.011 0.000 0.840 283 Q CB -0.330 28.411 28.738 0.005 0.000 0.898 283 Q HN 0.629 nan 8.270 nan 0.000 0.430 284 A N 0.806 123.629 122.820 0.006 0.000 1.908 284 A HA -0.176 4.144 4.320 0.000 0.000 0.218 284 A C 2.039 179.630 177.584 0.011 0.000 1.181 284 A CA 1.152 53.191 52.037 0.003 0.000 0.627 284 A CB -0.700 18.300 19.000 0.000 0.000 0.818 284 A HN 0.446 nan 8.150 nan 0.000 0.445 285 L N -0.771 120.468 121.223 0.027 0.000 2.027 285 L HA -0.205 4.135 4.340 0.000 0.000 0.206 285 L C 2.643 179.524 176.870 0.019 0.000 1.074 285 L CA 1.749 56.610 54.840 0.036 0.000 0.745 285 L CB -0.418 41.678 42.059 0.061 0.000 0.898 285 L HN 0.376 nan 8.230 nan 0.000 0.433 286 K N 0.021 120.431 120.400 0.017 0.000 2.063 286 K HA -0.223 4.097 4.320 0.000 0.000 0.208 286 K C 1.788 178.387 176.600 -0.002 0.000 1.048 286 K CA 1.577 57.868 56.287 0.007 0.000 0.928 286 K CB -0.138 32.368 32.500 0.009 0.000 0.713 286 K HN 0.362 nan 8.250 nan 0.000 0.442 287 E N -0.743 119.455 120.200 -0.003 0.000 2.511 287 E HA -0.024 4.326 4.350 0.000 0.000 0.196 287 E C 0.897 177.489 176.600 -0.014 0.000 1.066 287 E CA 0.310 56.705 56.400 -0.009 0.000 0.871 287 E CB 0.281 29.975 29.700 -0.009 0.000 0.863 287 E HN 0.532 nan 8.360 nan 0.000 0.520 288 G N 1.487 110.279 108.800 -0.012 0.000 2.179 288 G HA2 -0.385 3.575 3.960 0.000 0.000 0.260 288 G HA3 -0.385 3.575 3.960 0.000 0.000 0.260 288 G C 1.015 175.900 174.900 -0.025 0.000 0.977 288 G CA 0.533 45.622 45.100 -0.019 0.000 0.641 288 G HN 0.246 nan 8.290 nan 0.000 0.533 289 R N -0.424 120.063 120.500 -0.021 0.000 2.127 289 R HA 0.110 4.450 4.340 0.000 0.000 0.238 289 R C 1.114 177.396 176.300 -0.030 0.000 1.134 289 R CA 1.142 57.225 56.100 -0.028 0.000 0.975 289 R CB -0.011 30.274 30.300 -0.024 0.000 0.865 289 R HN 0.475 nan 8.270 nan 0.000 0.447 290 I N 0.456 121.018 120.570 -0.012 0.000 2.378 290 I HA 0.139 4.309 4.170 0.000 0.000 0.291 290 I C 1.292 177.421 176.117 0.020 0.000 0.992 290 I CA -0.387 60.913 61.300 0.000 0.000 1.154 290 I CB 2.043 40.065 38.000 0.036 0.000 1.315 290 I HN 0.018 nan 8.210 nan 0.000 0.448 291 R N 3.611 124.100 120.500 -0.019 0.000 2.148 291 R HA 0.120 4.460 4.340 0.000 0.000 0.223 291 R C 0.552 177.007 176.300 0.259 0.000 1.088 291 R CA 0.459 56.573 56.100 0.022 0.000 0.985 291 R CB 0.379 30.565 30.300 -0.190 0.000 0.880 291 R HN 0.849 nan 8.270 nan 0.000 0.451 292 G N -1.606 107.444 108.800 0.417 0.000 2.519 292 G HA2 0.552 4.512 3.960 0.000 0.000 0.292 292 G HA3 0.552 4.512 3.960 0.000 0.000 0.292 292 G C -2.048 173.064 174.900 0.353 0.000 1.507 292 G CA -0.214 45.164 45.100 0.464 0.000 0.806 292 G HN 0.203 nan 8.290 nan 0.000 0.523 293 A N -0.580 122.384 122.820 0.240 0.000 2.475 293 A HA 1.030 5.350 4.320 0.000 0.000 0.301 293 A C -0.271 177.344 177.584 0.052 0.000 1.059 293 A CA -0.035 52.072 52.037 0.116 0.000 0.710 293 A CB 1.819 20.871 19.000 0.086 0.000 1.288 293 A HN 2.406 nan 8.150 nan 0.000 0.408 294 A N 1.786 124.567 122.820 -0.066 0.000 2.335 294 A HA 0.725 5.045 4.320 0.000 0.000 0.304 294 A C -1.116 176.275 177.584 -0.323 0.000 1.118 294 A CA -0.304 51.636 52.037 -0.162 0.000 0.757 294 A CB 0.507 19.410 19.000 -0.162 0.000 1.188 294 A HN 0.828 nan 8.150 nan 0.000 0.460 295 L N 2.250 123.267 121.223 -0.344 0.000 2.376 295 L HA 0.375 4.715 4.340 0.000 0.000 0.275 295 L C 0.272 176.824 176.870 -0.530 0.000 0.987 295 L CA -0.444 54.120 54.840 -0.460 0.000 0.828 295 L CB 2.103 43.909 42.059 -0.421 0.000 1.249 295 L HN 0.916 nan 8.230 nan 0.000 0.409 296 D N 1.832 121.894 120.400 -0.563 0.000 2.354 296 D HA 0.078 4.718 4.640 0.000 0.000 0.209 296 D C -0.021 176.001 176.300 -0.463 0.000 1.015 296 D CA 0.305 54.076 54.000 -0.382 0.000 0.867 296 D CB 0.738 41.381 40.800 -0.260 0.000 0.933 296 D HN 0.238 nan 8.370 nan 0.000 0.520 297 V N -1.765 117.696 119.914 -0.755 0.000 2.971 297 V HA 0.712 4.832 4.120 0.000 0.000 0.309 297 V C -1.332 174.271 176.094 -0.819 0.000 1.130 297 V CA -0.970 60.975 62.300 -0.591 0.000 0.964 297 V CB 1.760 33.336 31.823 -0.412 0.000 1.029 297 V HN 0.057 nan 8.190 nan 0.000 0.427 298 H N 0.264 119.353 119.070 0.032 0.000 2.980 298 H HA 0.517 5.073 4.556 0.000 0.000 0.367 298 H C 0.403 175.809 175.328 0.131 0.000 1.206 298 H CA -0.429 55.668 56.048 0.082 0.000 1.126 298 H CB 2.067 31.925 29.762 0.159 0.000 1.838 298 H HN 0.710 nan 8.280 nan 0.000 0.552 299 E N 0.607 120.959 120.200 0.254 0.000 2.085 299 E HA -0.101 4.249 4.350 0.000 0.000 0.194 299 E C 0.004 176.720 176.600 0.193 0.000 0.994 299 E CA 1.219 57.748 56.400 0.215 0.000 0.801 299 E CB 0.182 30.018 29.700 0.227 0.000 0.743 299 E HN 0.170 nan 8.360 nan 0.000 0.453 300 S N 0.233 116.054 115.700 0.202 0.000 2.640 300 S HA 0.192 4.662 4.470 0.000 0.000 0.320 300 S C -1.104 173.601 174.600 0.176 0.000 1.097 300 S CA -0.497 57.793 58.200 0.149 0.000 1.092 300 S CB 0.776 64.033 63.200 0.096 0.000 0.988 300 S HN 0.056 nan 8.310 nan 0.000 0.470 301 E N 3.589 123.895 120.200 0.176 0.000 2.207 301 E HA 0.486 4.836 4.350 0.000 0.000 0.270 301 E C -2.156 174.505 176.600 0.102 0.000 0.927 301 E CA -1.960 54.556 56.400 0.193 0.000 0.799 301 E CB 0.821 30.694 29.700 0.288 0.000 1.172 301 E HN 0.437 nan 8.360 nan 0.000 0.404 302 P HA 0.129 nan 4.420 nan 0.000 0.279 302 P C -1.005 176.340 177.300 0.076 0.000 1.239 302 P CA -0.355 62.814 63.100 0.114 0.000 0.789 302 P CB 0.486 32.230 31.700 0.073 0.000 0.933 303 F N 1.633 121.527 119.950 -0.094 0.000 2.418 303 F HA 0.383 4.910 4.527 -0.000 0.000 0.341 303 F C 0.412 176.085 175.800 -0.212 0.000 1.120 303 F CA 0.504 58.337 58.000 -0.278 0.000 1.232 303 F CB 1.053 39.654 39.000 -0.665 0.000 1.175 303 F HN 0.376 nan 8.300 nan 0.000 0.569 304 S N 4.452 119.452 115.700 -1.168 0.000 2.546 304 S HA 0.390 4.860 4.470 0.000 0.000 0.274 304 S C 0.155 174.106 174.600 -1.081 0.000 1.121 304 S CA -0.672 57.061 58.200 -0.779 0.000 0.887 304 S CB 0.774 63.772 63.200 -0.337 0.000 1.094 304 S HN 0.658 nan 8.310 nan 0.000 0.474 305 F N 2.081 121.779 119.950 -0.420 0.000 2.558 305 F HA 0.186 4.713 4.527 -0.000 0.000 0.298 305 F C 2.359 178.067 175.800 -0.154 0.000 1.119 305 F CA 0.854 58.737 58.000 -0.194 0.000 1.451 305 F CB 0.144 39.164 39.000 0.033 0.000 1.091 305 F HN 0.745 nan 8.300 nan 0.000 0.563 306 A N -0.789 122.033 122.820 0.003 0.000 2.169 306 A HA 0.071 4.391 4.320 0.000 0.000 0.212 306 A C 0.546 178.094 177.584 -0.060 0.000 1.153 306 A CA 0.436 52.467 52.037 -0.010 0.000 0.756 306 A CB -0.197 18.797 19.000 -0.012 0.000 0.813 306 A HN 0.350 nan 8.150 nan 0.000 0.471 307 Q N -1.882 117.828 119.800 -0.150 0.000 2.397 307 Q HA 0.557 4.897 4.340 0.000 0.000 0.275 307 Q C -0.007 175.893 176.000 -0.166 0.000 1.090 307 Q CA -0.110 55.608 55.803 -0.142 0.000 0.809 307 Q CB 2.321 30.965 28.738 -0.155 0.000 1.362 307 Q HN 0.758 nan 8.270 nan 0.000 0.431 308 G N 1.241 109.993 108.800 -0.079 0.000 2.549 308 G HA2 -0.154 3.806 3.960 0.000 0.000 0.404 308 G HA3 -0.154 3.806 3.960 0.000 0.000 0.404 308 G C -2.340 172.563 174.900 0.006 0.000 1.292 308 G CA -0.777 44.300 45.100 -0.039 0.000 0.935 308 G HN 0.503 nan 8.290 nan 0.000 0.512 309 P HA 0.148 nan 4.420 nan 0.000 0.225 309 P C 1.632 178.974 177.300 0.070 0.000 1.156 309 P CA 0.813 63.944 63.100 0.052 0.000 0.787 309 P CB 0.037 31.773 31.700 0.061 0.000 0.802 310 L N -1.902 119.380 121.223 0.099 0.000 2.653 310 L HA 0.158 4.498 4.340 0.000 0.000 0.232 310 L C 2.466 179.424 176.870 0.146 0.000 1.169 310 L CA 0.065 54.991 54.840 0.143 0.000 0.951 310 L CB -1.142 41.051 42.059 0.223 0.000 1.181 310 L HN -0.110 nan 8.230 nan 0.000 0.460 311 K N 0.809 121.260 120.400 0.085 0.000 2.013 311 K HA -0.297 4.023 4.320 0.000 0.000 0.225 311 K C 1.340 178.015 176.600 0.126 0.000 1.056 311 K CA 2.527 58.862 56.287 0.080 0.000 0.971 311 K CB -1.691 30.831 32.500 0.037 0.000 0.731 311 K HN 0.562 nan 8.250 nan 0.000 0.450 312 D N -0.380 120.075 120.400 0.092 0.000 2.738 312 D HA 0.629 5.269 4.640 0.000 0.000 0.246 312 D C 0.266 176.613 176.300 0.079 0.000 1.270 312 D CA 0.289 54.334 54.000 0.076 0.000 0.833 312 D CB -0.192 40.632 40.800 0.040 0.000 1.040 312 D HN 0.927 nan 8.370 nan 0.000 0.487 313 A N 1.888 124.782 122.820 0.123 0.000 2.320 313 A HA 0.653 4.973 4.320 0.000 0.000 0.287 313 A C -2.028 175.618 177.584 0.103 0.000 1.181 313 A CA -1.011 51.091 52.037 0.110 0.000 0.831 313 A CB 0.585 19.667 19.000 0.137 0.000 1.102 313 A HN 0.349 nan 8.150 nan 0.000 0.513 314 P HA 0.240 nan 4.420 nan 0.000 0.276 314 P C -0.551 176.749 177.300 0.000 0.000 1.261 314 P CA -0.417 62.675 63.100 -0.013 0.000 0.800 314 P CB 0.189 31.855 31.700 -0.056 0.000 1.066 315 N N -2.056 116.564 118.700 -0.132 0.000 2.725 315 N HA -0.177 4.563 4.740 0.000 0.000 0.251 315 N C -0.607 175.092 175.510 0.314 0.000 1.031 315 N CA 0.530 53.498 53.050 -0.138 0.000 0.720 315 N CB -1.604 36.820 38.487 -0.104 0.000 0.930 315 N HN 0.399 nan 8.380 nan 0.000 0.543 316 L N 0.660 122.110 121.223 0.379 0.000 2.322 316 L HA 0.579 4.919 4.340 0.000 0.000 0.281 316 L C -0.283 176.915 176.870 0.546 0.000 1.014 316 L CA -0.838 54.255 54.840 0.422 0.000 0.815 316 L CB 0.963 43.261 42.059 0.398 0.000 1.247 316 L HN 0.100 nan 8.230 nan 0.000 0.421 317 I N 3.476 124.252 120.570 0.345 0.000 2.441 317 I HA 0.412 4.582 4.170 0.000 0.000 0.295 317 I C -0.773 175.402 176.117 0.098 0.000 0.994 317 I CA -0.501 60.937 61.300 0.229 0.000 1.144 317 I CB 1.934 39.955 38.000 0.035 0.000 1.314 317 I HN 0.557 nan 8.210 nan 0.000 0.445 318 C N 3.018 122.372 119.300 0.091 0.000 2.698 318 C HA 0.721 5.181 4.460 0.000 0.000 0.309 318 C C 0.233 175.218 174.990 -0.008 0.000 1.186 318 C CA -0.522 58.416 59.018 -0.132 0.000 1.474 318 C CB 1.880 29.227 27.740 -0.656 0.000 2.020 318 C HN 0.848 nan 8.230 nan 0.000 0.474 319 T N -0.909 113.644 114.554 -0.001 0.000 2.924 319 T HA 0.704 5.054 4.350 0.000 0.000 0.291 319 T C -3.029 171.719 174.700 0.079 0.000 1.045 319 T CA -1.777 60.364 62.100 0.069 0.000 1.015 319 T CB 1.866 70.814 68.868 0.133 0.000 1.103 319 T HN 0.400 nan 8.240 nan 0.000 0.496 320 P HA 0.292 nan 4.420 nan 0.000 0.209 320 P C -0.312 177.144 177.300 0.261 0.000 1.843 320 P CA -0.137 63.069 63.100 0.177 0.000 0.985 320 P CB -1.260 30.526 31.700 0.143 0.000 1.904 321 H N 0.260 119.413 119.070 0.139 0.000 2.750 321 H HA -0.170 4.386 4.556 0.000 0.000 0.327 321 H C 0.498 175.933 175.328 0.178 0.000 1.199 321 H CA 0.945 57.084 56.048 0.152 0.000 1.149 321 H CB -1.261 28.613 29.762 0.186 0.000 1.543 321 H HN 0.366 nan 8.280 nan 0.000 0.427 322 T N -3.326 111.334 114.554 0.177 0.000 3.003 322 T HA 0.455 4.805 4.350 0.000 0.000 0.261 322 T C 2.083 176.742 174.700 -0.069 0.000 1.003 322 T CA 0.420 62.508 62.100 -0.019 0.000 0.917 322 T CB 0.250 69.074 68.868 -0.073 0.000 1.084 322 T HN 0.488 nan 8.240 nan 0.000 0.522 323 A N 2.459 125.324 122.820 0.075 0.000 1.971 323 A HA -0.108 4.212 4.320 0.000 0.000 0.222 323 A C 2.175 179.818 177.584 0.098 0.000 1.182 323 A CA 1.856 53.943 52.037 0.084 0.000 0.649 323 A CB -1.464 17.598 19.000 0.104 0.000 0.818 323 A HN 0.926 nan 8.150 nan 0.000 0.458 324 W N -1.858 119.500 121.300 0.096 0.000 2.467 324 W HA 0.041 4.701 4.660 -0.000 0.000 0.275 324 W C 0.593 177.167 176.519 0.093 0.000 1.239 324 W CA 0.392 57.788 57.345 0.085 0.000 1.266 324 W CB -0.987 28.532 29.460 0.097 0.000 1.112 324 W HN 0.333 nan 8.180 nan 0.000 0.576 325 Y N 4.111 123.841 120.300 -0.950 0.000 2.377 325 Y HA 0.321 4.871 4.550 0.000 0.000 0.330 325 Y C 0.325 175.940 175.900 -0.474 0.000 1.108 325 Y CA 0.246 57.636 58.100 -1.184 0.000 1.308 325 Y CB 0.746 38.415 38.460 -1.317 0.000 1.216 325 Y HN 0.009 nan 8.280 nan 0.000 0.518 326 S N 3.453 118.500 115.700 -1.089 0.000 2.596 326 S HA 0.305 4.776 4.470 0.000 0.000 0.270 326 S C 0.180 174.156 174.600 -1.040 0.000 1.155 326 S CA -0.977 56.700 58.200 -0.873 0.000 0.827 326 S CB 1.671 64.665 63.200 -0.344 0.000 1.130 326 S HN 0.745 nan 8.310 nan 0.000 0.467 327 E N 0.783 120.621 120.200 -0.602 0.000 2.070 327 E HA -0.238 4.112 4.350 0.000 0.000 0.197 327 E C 1.659 178.134 176.600 -0.209 0.000 1.004 327 E CA 1.997 58.208 56.400 -0.315 0.000 0.805 327 E CB -0.225 29.406 29.700 -0.115 0.000 0.744 327 E HN 0.692 nan 8.360 nan 0.000 0.451 328 Q N 0.180 119.875 119.800 -0.174 0.000 2.079 328 Q HA -0.048 4.292 4.340 0.000 0.000 0.200 328 Q C 2.023 177.980 176.000 -0.071 0.000 0.974 328 Q CA 1.548 57.294 55.803 -0.095 0.000 0.840 328 Q CB -0.313 28.379 28.738 -0.077 0.000 0.898 328 Q HN 0.270 nan 8.270 nan 0.000 0.430 329 A N 0.035 122.794 122.820 -0.101 0.000 1.898 329 A HA -0.197 4.123 4.320 0.000 0.000 0.216 329 A C 2.231 179.867 177.584 0.088 0.000 1.181 329 A CA 1.695 53.730 52.037 -0.004 0.000 0.620 329 A CB -0.996 18.013 19.000 0.015 0.000 0.819 329 A HN 0.338 nan 8.150 nan 0.000 0.442 330 S N -0.685 115.050 115.700 0.058 0.000 2.370 330 S HA -0.174 4.296 4.470 0.000 0.000 0.226 330 S C 1.960 176.651 174.600 0.151 0.000 1.033 330 S CA 1.641 59.991 58.200 0.250 0.000 1.011 330 S CB -0.500 62.822 63.200 0.203 0.000 0.852 330 S HN 0.489 nan 8.310 nan 0.000 0.457 331 L N 1.854 123.115 121.223 0.064 0.000 1.994 331 L HA -0.036 4.305 4.340 0.000 0.000 0.208 331 L C 2.477 179.376 176.870 0.049 0.000 1.071 331 L CA 2.468 57.339 54.840 0.052 0.000 0.745 331 L CB -0.832 41.238 42.059 0.019 0.000 0.892 331 L HN 0.421 nan 8.230 nan 0.000 0.431 332 E N -0.516 119.706 120.200 0.036 0.000 2.097 332 E HA -0.301 4.049 4.350 0.000 0.000 0.196 332 E C 2.215 178.834 176.600 0.032 0.000 1.000 332 E CA 2.183 58.599 56.400 0.027 0.000 0.804 332 E CB -0.219 29.492 29.700 0.019 0.000 0.740 332 E HN 0.716 nan 8.360 nan 0.000 0.454 333 M N -0.863 118.769 119.600 0.054 0.000 2.288 333 M HA -0.021 4.460 4.480 0.000 0.000 0.266 333 M C 2.054 178.370 176.300 0.027 0.000 1.072 333 M CA 1.116 56.438 55.300 0.036 0.000 1.132 333 M CB -0.162 32.464 32.600 0.042 0.000 1.386 333 M HN -0.131 nan 8.290 nan 0.000 0.432 334 R N 0.995 121.531 120.500 0.061 0.000 2.073 334 R HA -0.064 4.276 4.340 0.000 0.000 0.234 334 R C 2.182 178.499 176.300 0.028 0.000 1.134 334 R CA 2.041 58.175 56.100 0.056 0.000 0.952 334 R CB -0.474 29.887 30.300 0.103 0.000 0.850 334 R HN 0.580 nan 8.270 nan 0.000 0.433 335 E N 0.441 120.659 120.200 0.029 0.000 2.058 335 E HA -0.211 4.139 4.350 0.000 0.000 0.194 335 E C 2.041 178.642 176.600 0.001 0.000 0.997 335 E CA 1.308 57.717 56.400 0.015 0.000 0.801 335 E CB -0.098 29.610 29.700 0.014 0.000 0.746 335 E HN 0.373 nan 8.360 nan 0.000 0.450 336 A N 1.124 123.943 122.820 -0.002 0.000 1.933 336 A HA -0.112 4.208 4.320 0.000 0.000 0.218 336 A C 2.322 179.890 177.584 -0.027 0.000 1.175 336 A CA 1.684 53.712 52.037 -0.015 0.000 0.628 336 A CB -0.518 18.473 19.000 -0.015 0.000 0.814 336 A HN 0.314 nan 8.150 nan 0.000 0.444 337 A N -0.192 122.609 122.820 -0.032 0.000 1.898 337 A HA 0.231 4.551 4.320 0.000 0.000 0.216 337 A C 2.488 180.046 177.584 -0.043 0.000 1.181 337 A CA 1.836 53.841 52.037 -0.053 0.000 0.620 337 A CB -0.966 17.986 19.000 -0.080 0.000 0.819 337 A HN 1.025 nan 8.150 nan 0.000 0.442 338 A N -1.092 121.714 122.820 -0.024 0.000 1.933 338 A HA -0.101 4.219 4.320 0.000 0.000 0.218 338 A C 2.275 179.848 177.584 -0.018 0.000 1.175 338 A CA 2.291 54.320 52.037 -0.014 0.000 0.628 338 A CB -1.175 17.826 19.000 0.002 0.000 0.814 338 A HN 0.406 nan 8.150 nan 0.000 0.444 339 T N -0.818 113.724 114.554 -0.020 0.000 2.867 339 T HA -0.079 4.271 4.350 0.000 0.000 0.268 339 T C 1.894 176.574 174.700 -0.032 0.000 1.057 339 T CA 1.602 63.688 62.100 -0.022 0.000 1.136 339 T CB -0.132 68.724 68.868 -0.020 0.000 0.874 339 T HN 0.631 nan 8.240 nan 0.000 0.466 340 E N 1.097 121.273 120.200 -0.040 0.000 2.051 340 E HA -0.079 4.271 4.350 0.000 0.000 0.192 340 E C 2.052 178.620 176.600 -0.053 0.000 0.991 340 E CA 0.891 57.259 56.400 -0.052 0.000 0.799 340 E CB -0.414 29.249 29.700 -0.062 0.000 0.748 340 E HN 0.253 nan 8.360 nan 0.000 0.449 341 I N 0.843 121.384 120.570 -0.048 0.000 2.151 341 I HA -0.292 3.878 4.170 0.000 0.000 0.243 341 I C 2.568 178.665 176.117 -0.033 0.000 1.080 341 I CA 1.616 62.891 61.300 -0.042 0.000 1.339 341 I CB -0.968 37.012 38.000 -0.033 0.000 1.039 341 I HN 0.234 nan 8.210 nan 0.000 0.409 342 R N 0.906 121.389 120.500 -0.027 0.000 2.091 342 R HA -0.176 4.164 4.340 0.000 0.000 0.238 342 R C 2.438 178.721 176.300 -0.028 0.000 1.136 342 R CA 1.517 57.603 56.100 -0.022 0.000 0.959 342 R CB -0.110 30.179 30.300 -0.018 0.000 0.856 342 R HN 0.300 nan 8.270 nan 0.000 0.437 343 R N -0.360 120.118 120.500 -0.036 0.000 2.090 343 R HA -0.016 4.324 4.340 0.000 0.000 0.228 343 R C 2.341 178.612 176.300 -0.048 0.000 1.110 343 R CA 1.061 57.136 56.100 -0.042 0.000 0.973 343 R CB -0.290 29.980 30.300 -0.049 0.000 0.869 343 R HN 0.278 nan 8.270 nan 0.000 0.440 344 A N 1.959 124.748 122.820 -0.052 0.000 1.908 344 A HA -0.160 4.160 4.320 0.000 0.000 0.218 344 A C 2.200 179.762 177.584 -0.036 0.000 1.181 344 A CA 1.509 53.514 52.037 -0.054 0.000 0.627 344 A CB -0.549 18.417 19.000 -0.056 0.000 0.818 344 A HN 0.363 nan 8.150 nan 0.000 0.445 345 I N -3.242 117.312 120.570 -0.027 0.000 2.333 345 I HA -0.078 4.092 4.170 0.000 0.000 0.246 345 I C 2.254 178.360 176.117 -0.017 0.000 1.106 345 I CA 1.728 63.018 61.300 -0.016 0.000 1.411 345 I CB -1.168 36.825 38.000 -0.011 0.000 1.082 345 I HN 0.061 nan 8.210 nan 0.000 0.420 346 T N 0.907 115.449 114.554 -0.021 0.000 2.904 346 T HA 0.131 4.481 4.350 0.000 0.000 0.267 346 T C 1.036 175.722 174.700 -0.024 0.000 1.059 346 T CA 1.182 63.271 62.100 -0.020 0.000 1.137 346 T CB -0.289 68.567 68.868 -0.021 0.000 0.879 346 T HN 0.621 nan 8.240 nan 0.000 0.467 347 G N 0.958 109.739 108.800 -0.032 0.000 2.828 347 G HA2 0.570 4.530 3.960 0.000 0.000 0.244 347 G HA3 0.570 4.530 3.960 0.000 0.000 0.244 347 G C -0.722 174.152 174.900 -0.042 0.000 1.365 347 G CA -0.978 44.099 45.100 -0.039 0.000 1.041 347 G HN 0.410 nan 8.290 nan 0.000 0.560 348 R N -1.876 118.591 120.500 -0.055 0.000 2.368 348 R HA 0.682 5.022 4.340 0.000 0.000 0.302 348 R C -0.575 175.665 176.300 -0.099 0.000 1.002 348 R CA -0.640 55.422 56.100 -0.062 0.000 0.929 348 R CB 0.931 31.193 30.300 -0.062 0.000 1.073 348 R HN 0.537 nan 8.270 nan 0.000 0.464 349 I N 2.690 123.197 120.570 -0.106 0.000 2.321 349 I HA 0.345 4.515 4.170 0.000 0.000 0.291 349 I C -1.778 174.138 176.117 -0.336 0.000 0.998 349 I CA -2.394 58.788 61.300 -0.197 0.000 1.227 349 I CB 0.902 38.828 38.000 -0.122 0.000 1.368 349 I HN 0.794 nan 8.210 nan 0.000 0.466 350 P HA 0.265 nan 4.420 nan 0.000 0.275 350 P C 1.002 178.134 177.300 -0.280 0.000 1.310 350 P CA 1.130 63.926 63.100 -0.506 0.000 0.904 350 P CB 0.504 31.762 31.700 -0.736 0.000 1.381 351 E N 0.969 121.044 120.200 -0.208 0.000 2.110 351 E HA -0.121 4.229 4.350 0.000 0.000 0.193 351 E C 1.977 178.508 176.600 -0.116 0.000 0.988 351 E CA 1.690 58.005 56.400 -0.141 0.000 0.804 351 E CB -1.423 28.211 29.700 -0.110 0.000 0.745 351 E HN 0.251 nan 8.360 nan 0.000 0.458 352 S N -0.369 115.263 115.700 -0.112 0.000 2.561 352 S HA 0.213 4.683 4.470 0.000 0.000 0.225 352 S C 0.758 175.304 174.600 -0.091 0.000 0.977 352 S CA -0.161 57.986 58.200 -0.088 0.000 0.926 352 S CB -0.291 62.864 63.200 -0.075 0.000 0.769 352 S HN 0.450 nan 8.310 nan 0.000 0.533 353 L N 1.711 122.864 121.223 -0.116 0.000 2.349 353 L HA 0.313 4.653 4.340 0.000 0.000 0.275 353 L C 1.670 178.481 176.870 -0.099 0.000 1.115 353 L CA -0.521 54.251 54.840 -0.114 0.000 0.820 353 L CB 0.509 42.480 42.059 -0.148 0.000 1.135 353 L HN 0.006 nan 8.230 nan 0.000 0.445 354 R N 1.769 122.219 120.500 -0.083 0.000 2.100 354 R HA 0.031 4.371 4.340 0.000 0.000 0.220 354 R C 0.012 176.268 176.300 -0.073 0.000 1.091 354 R CA 0.937 56.995 56.100 -0.070 0.000 0.986 354 R CB 0.051 30.317 30.300 -0.056 0.000 0.888 354 R HN 0.655 nan 8.270 nan 0.000 0.444 355 N N -0.281 118.369 118.700 -0.083 0.000 2.723 355 N HA 0.069 4.809 4.740 0.000 0.000 0.290 355 N C -1.269 174.170 175.510 -0.117 0.000 1.882 355 N CA -0.211 52.788 53.050 -0.086 0.000 0.851 355 N CB 1.380 39.827 38.487 -0.065 0.000 1.234 355 N HN 0.071 nan 8.380 nan 0.000 0.491 356 C N 1.492 120.711 119.300 -0.135 0.000 2.482 356 C HA 0.319 4.779 4.460 0.000 0.000 0.378 356 C C 1.820 176.698 174.990 -0.187 0.000 1.284 356 C CA -0.520 58.397 59.018 -0.169 0.000 1.826 356 C CB -0.879 26.748 27.740 -0.187 0.000 2.473 356 C HN 0.560 nan 8.230 nan 0.000 0.562 357 V N 3.904 123.663 119.914 -0.257 0.000 3.633 357 V HA 0.266 4.387 4.120 0.000 0.000 0.283 357 V C 0.821 176.747 176.094 -0.281 0.000 1.305 357 V CA 0.953 63.041 62.300 -0.355 0.000 1.153 357 V CB -0.934 30.423 31.823 -0.776 0.000 0.950 357 V HN 0.959 nan 8.190 nan 0.000 0.432 358 N N -0.527 118.065 118.700 -0.179 0.000 2.703 358 N HA 0.088 4.828 4.740 0.000 0.000 0.283 358 N C -0.498 175.010 175.510 -0.004 0.000 1.851 358 N CA -0.454 52.541 53.050 -0.091 0.000 0.826 358 N CB 0.699 39.144 38.487 -0.069 0.000 1.239 358 N HN 0.181 nan 8.380 nan 0.000 0.495 359 K N 1.096 121.485 120.400 -0.018 0.000 2.715 359 K HA 0.071 4.391 4.320 0.000 0.000 0.248 359 K C 0.394 177.032 176.600 0.064 0.000 1.276 359 K CA -0.144 56.167 56.287 0.039 0.000 1.209 359 K CB -1.044 31.453 32.500 -0.005 0.000 1.509 359 K HN 0.675 nan 8.250 nan 0.000 0.261 360 E N 0.099 120.354 120.200 0.091 0.000 3.385 360 E HA 0.132 4.482 4.350 0.000 0.000 0.206 360 E C -0.486 176.191 176.600 0.129 0.000 0.997 360 E CA -0.669 55.781 56.400 0.084 0.000 1.278 360 E CB -0.050 29.673 29.700 0.038 0.000 1.165 360 E HN 0.407 nan 8.360 nan 0.000 0.452 361 F N 1.403 121.371 119.950 0.031 0.000 2.375 361 F HA 0.454 4.981 4.527 0.000 0.000 0.333 361 F C 0.240 176.155 175.800 0.191 0.000 1.104 361 F CA -0.398 57.647 58.000 0.074 0.000 1.149 361 F CB 0.399 39.426 39.000 0.046 0.000 1.190 361 F HN 0.198 nan 8.300 nan 0.000 0.533 362 F N 0.000 119.392 119.950 -0.931 0.000 2.286 362 F HA 0.000 4.527 4.527 0.000 0.000 0.279 362 F CA 0.000 57.612 58.000 -0.647 0.000 1.383 362 F CB 0.000 38.683 39.000 -0.528 0.000 1.145 362 F HN 0.000 nan 8.300 nan 0.000 0.574