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 1w8d_1_D DATA FIRST_RESID 35 DATA SEQUENCE NTEALQSKFF SPLQKAXLPP NSFQGKVAFI TGGGTGLGKG XTTLLSSLGA DATA SEQUENCE QCVIASRKXD VLKATAEQIS SQTGNKVHAI QCDVRDPDXV QNTVSELIKV DATA SEQUENCE AGHPNIVINN AAGNFISPTE RLSPNAWKTI TDIVLNGTAF VTLEIGKQLI DATA SEQUENCE KAQKGAAFLS ITTIYAETGS GFVVPSASAK AGVEAXSKSL AAEWGKYGXR DATA SEQUENCE FNVIQPGPIK TXXXXXXXXX XXXXXKEXIG RIPCGRLGTV EELANLAAFL DATA SEQUENCE CSDYASWING AVIKFDGGEE VLISGEFNDL RKVTKEQWDT IEE 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 35 N HA 0.000 nan 4.740 nan 0.000 0.220 35 N C 0.000 175.538 175.510 0.046 0.000 1.280 35 N CA 0.000 53.071 53.050 0.036 0.000 0.885 35 N CB 0.000 38.505 38.487 0.029 0.000 1.341 36 T N 0.120 114.706 114.554 0.054 0.000 2.564 36 T HA -0.236 4.104 4.350 -0.016 0.000 0.264 36 T C 0.969 175.713 174.700 0.073 0.000 1.100 36 T CA 2.488 64.630 62.100 0.069 0.000 1.171 36 T CB -0.564 68.346 68.868 0.070 0.000 0.863 36 T HN 0.663 nan 8.240 nan 0.000 0.430 37 E N 0.915 121.149 120.200 0.057 0.000 2.160 37 E HA -0.010 4.330 4.350 -0.016 0.000 0.195 37 E C 2.276 178.897 176.600 0.036 0.000 0.991 37 E CA 1.165 57.596 56.400 0.051 0.000 0.810 37 E CB -0.527 29.195 29.700 0.036 0.000 0.742 37 E HN 0.565 nan 8.360 nan 0.000 0.466 38 A N 0.082 122.916 122.820 0.023 0.000 1.898 38 A HA -0.036 4.274 4.320 -0.016 0.000 0.214 38 A C 2.166 179.735 177.584 -0.025 0.000 1.183 38 A CA 0.778 52.811 52.037 -0.006 0.000 0.622 38 A CB -0.529 18.467 19.000 -0.006 0.000 0.824 38 A HN 0.196 nan 8.150 nan 0.000 0.444 39 L N -0.632 120.610 121.223 0.031 0.000 2.083 39 L HA -0.248 4.083 4.340 -0.016 0.000 0.209 39 L C 2.864 179.743 176.870 0.015 0.000 1.083 39 L CA 1.505 56.405 54.840 0.100 0.000 0.752 39 L CB -0.465 41.684 42.059 0.150 0.000 0.899 39 L HN 0.465 nan 8.230 nan 0.000 0.433 40 Q N -1.177 118.648 119.800 0.042 0.000 2.050 40 Q HA -0.217 4.113 4.340 -0.016 0.000 0.202 40 Q C 2.492 178.543 176.000 0.085 0.000 0.980 40 Q CA 1.849 57.734 55.803 0.137 0.000 0.840 40 Q CB -0.190 28.694 28.738 0.244 0.000 0.898 40 Q HN 0.354 nan 8.270 nan 0.000 0.424 41 S N 0.320 116.031 115.700 0.019 0.000 2.368 41 S HA -0.183 4.277 4.470 -0.016 0.000 0.224 41 S C 1.860 176.393 174.600 -0.111 0.000 1.029 41 S CA 1.469 59.659 58.200 -0.016 0.000 0.988 41 S CB -0.024 63.159 63.200 -0.028 0.000 0.838 41 S HN 0.254 nan 8.310 nan 0.000 0.462 42 K N -0.602 119.648 120.400 -0.249 0.000 2.031 42 K HA 0.029 4.339 4.320 -0.016 0.000 0.205 42 K C 1.379 177.645 176.600 -0.557 0.000 1.049 42 K CA 1.565 57.558 56.287 -0.490 0.000 0.939 42 K CB -0.257 31.757 32.500 -0.810 0.000 0.717 42 K HN 0.453 nan 8.250 nan 0.000 0.438 43 F N -0.806 118.962 119.950 -0.303 0.000 2.776 43 F HA 0.183 4.701 4.527 -0.016 0.000 0.300 43 F C 0.286 175.804 175.800 -0.471 0.000 1.116 43 F CA -0.070 57.665 58.000 -0.442 0.000 1.375 43 F CB 0.538 39.179 39.000 -0.598 0.000 1.109 43 F HN -0.097 nan 8.300 nan 0.000 0.585 44 F N -0.772 119.243 119.950 0.107 0.000 2.879 44 F HA 0.237 4.755 4.527 -0.016 0.000 0.354 44 F C 0.702 176.512 175.800 0.017 0.000 1.291 44 F CA -0.728 57.306 58.000 0.056 0.000 1.238 44 F CB 0.275 39.298 39.000 0.039 0.000 1.005 44 F HN -0.317 nan 8.300 nan 0.000 0.508 45 S N 3.131 118.899 115.700 0.113 0.000 2.549 45 S HA 0.275 4.735 4.470 -0.016 0.000 0.279 45 S C -2.078 172.569 174.600 0.079 0.000 1.321 45 S CA -1.224 57.011 58.200 0.059 0.000 1.054 45 S CB 0.411 63.607 63.200 -0.007 0.000 0.899 45 S HN 0.076 nan 8.310 nan 0.000 0.497 46 P HA 0.188 nan 4.420 nan 0.000 0.276 46 P C -0.933 176.402 177.300 0.058 0.000 1.243 46 P CA -0.267 62.877 63.100 0.073 0.000 0.768 46 P CB 0.351 32.091 31.700 0.067 0.000 0.856 47 L N 4.235 125.497 121.223 0.064 0.000 2.288 47 L HA 0.170 4.500 4.340 -0.016 0.000 0.283 47 L C 1.192 178.092 176.870 0.050 0.000 1.072 47 L CA -0.116 54.753 54.840 0.048 0.000 0.862 47 L CB 0.349 42.435 42.059 0.044 0.000 1.245 47 L HN 0.366 nan 8.230 nan 0.000 0.432 48 Q N 2.456 122.281 119.800 0.042 0.000 2.320 48 Q HA 0.080 4.410 4.340 -0.016 0.000 0.201 48 Q C -0.341 175.678 176.000 0.031 0.000 0.910 48 Q CA 0.179 56.006 55.803 0.040 0.000 0.946 48 Q CB 0.531 29.291 28.738 0.036 0.000 1.062 48 Q HN 0.546 nan 8.270 nan 0.000 0.503 49 K N 0.135 120.553 120.400 0.030 0.000 2.123 49 K HA 0.531 4.841 4.320 -0.016 0.000 0.248 49 K C -0.108 176.511 176.600 0.031 0.000 0.969 49 K CA -0.486 55.817 56.287 0.027 0.000 0.882 49 K CB 1.177 33.691 32.500 0.023 0.000 1.080 49 K HN -0.003 nan 8.250 nan 0.000 0.441 53 P HA 0.285 nan 4.420 nan 0.000 0.267 53 P C -2.527 174.813 177.300 0.065 0.000 1.205 53 P CA -0.868 62.269 63.100 0.061 0.000 0.765 53 P CB -0.174 31.572 31.700 0.076 0.000 0.828 54 P HA -0.058 nan 4.420 nan 0.000 0.262 54 P C -0.067 177.267 177.300 0.056 0.000 1.182 54 P CA 0.606 63.741 63.100 0.059 0.000 0.761 54 P CB -0.106 31.620 31.700 0.043 0.000 0.795 55 N N -0.255 118.488 118.700 0.072 0.000 2.800 55 N HA -0.211 4.519 4.740 -0.016 0.000 0.250 55 N C 0.833 176.369 175.510 0.044 0.000 1.078 55 N CA 0.942 54.031 53.050 0.066 0.000 0.804 55 N CB -1.595 36.918 38.487 0.043 0.000 1.135 55 N HN 0.481 nan 8.380 nan 0.000 0.565 56 S N -1.082 114.632 115.700 0.025 0.000 2.419 56 S HA -0.086 4.374 4.470 -0.016 0.000 0.233 56 S C 1.051 175.489 174.600 -0.270 0.000 1.016 56 S CA 0.786 58.916 58.200 -0.117 0.000 0.974 56 S CB -0.240 62.872 63.200 -0.147 0.000 0.786 56 S HN 0.417 nan 8.310 nan 0.000 0.492 57 F N 1.433 121.401 119.950 0.029 0.000 2.660 57 F HA 0.408 4.925 4.527 -0.018 0.000 0.302 57 F C 0.999 176.801 175.800 0.004 0.000 1.103 57 F CA -0.812 57.195 58.000 0.012 0.000 1.340 57 F CB -0.058 38.950 39.000 0.014 0.000 1.048 57 F HN 0.146 nan 8.300 nan 0.000 0.551 58 Q N 0.628 120.498 119.800 0.118 0.000 2.286 58 Q HA 0.310 4.641 4.340 -0.016 0.000 0.290 58 Q C 1.203 177.237 176.000 0.057 0.000 1.049 58 Q CA 1.317 57.165 55.803 0.076 0.000 0.923 58 Q CB 0.547 29.310 28.738 0.042 0.000 1.183 58 Q HN 0.530 nan 8.270 nan 0.000 0.383 59 G N 2.783 111.615 108.800 0.054 0.000 2.143 59 G HA2 -0.216 3.734 3.960 -0.016 0.000 0.248 59 G HA3 -0.216 3.734 3.960 -0.016 0.000 0.248 59 G C -0.531 174.399 174.900 0.050 0.000 0.991 59 G CA 0.143 45.266 45.100 0.039 0.000 0.689 59 G HN 0.443 nan 8.290 nan 0.000 0.522 60 K N 0.144 120.595 120.400 0.085 0.000 2.221 60 K HA 0.678 4.989 4.320 -0.016 0.000 0.258 60 K C -0.060 176.579 176.600 0.064 0.000 0.944 60 K CA -0.786 55.559 56.287 0.098 0.000 0.823 60 K CB 2.497 35.121 32.500 0.207 0.000 1.113 60 K HN 0.668 nan 8.250 nan 0.000 0.431 61 V N 0.724 120.659 119.914 0.035 0.000 2.370 61 V HA 0.761 4.871 4.120 -0.016 0.000 0.283 61 V C -0.639 175.452 176.094 -0.004 0.000 1.023 61 V CA -0.484 61.825 62.300 0.014 0.000 0.857 61 V CB 1.023 32.851 31.823 0.007 0.000 0.985 61 V HN 0.796 nan 8.190 nan 0.000 0.443 62 A N 6.305 129.115 122.820 -0.017 0.000 2.317 62 A HA 0.841 5.151 4.320 -0.016 0.000 0.327 62 A C -1.106 176.506 177.584 0.047 0.000 1.178 62 A CA -0.559 51.454 52.037 -0.039 0.000 0.817 62 A CB 1.155 20.078 19.000 -0.128 0.000 1.189 62 A HN 1.262 nan 8.150 nan 0.000 0.489 63 F N 2.897 122.774 119.950 -0.122 0.000 2.427 63 F HA 0.691 5.207 4.527 -0.018 0.000 0.348 63 F C -1.112 174.636 175.800 -0.086 0.000 1.125 63 F CA -1.106 56.839 58.000 -0.091 0.000 0.989 63 F CB 1.191 40.139 39.000 -0.087 0.000 1.165 63 F HN 0.352 nan 8.300 nan 0.000 0.442 64 I N 5.379 125.571 120.570 -0.630 0.000 2.420 64 I HA 0.233 4.393 4.170 -0.016 0.000 0.282 64 I C 0.011 175.735 176.117 -0.655 0.000 1.019 64 I CA -0.604 60.388 61.300 -0.514 0.000 1.130 64 I CB 1.635 39.468 38.000 -0.278 0.000 1.262 64 I HN 0.642 nan 8.210 nan 0.000 0.454 65 T N 2.017 116.208 114.554 -0.604 0.000 2.916 65 T HA 0.412 4.752 4.350 -0.016 0.000 0.303 65 T C 1.204 175.777 174.700 -0.211 0.000 1.025 65 T CA 0.144 62.029 62.100 -0.358 0.000 1.142 65 T CB 1.019 69.790 68.868 -0.162 0.000 0.947 65 T HN 1.204 nan 8.240 nan 0.000 0.544 66 G N 2.158 110.865 108.800 -0.154 0.000 2.198 66 G HA2 -0.188 3.762 3.960 -0.016 0.000 0.260 66 G HA3 -0.188 3.762 3.960 -0.016 0.000 0.260 66 G C 0.966 175.795 174.900 -0.118 0.000 1.025 66 G CA 0.198 45.232 45.100 -0.110 0.000 0.769 66 G HN 1.462 nan 8.290 nan 0.000 0.507 67 G N -0.152 108.557 108.800 -0.152 0.000 2.598 67 G HA2 0.268 4.218 3.960 -0.016 0.000 0.215 67 G HA3 0.268 4.218 3.960 -0.016 0.000 0.215 67 G C 1.536 176.379 174.900 -0.095 0.000 1.131 67 G CA 1.248 46.266 45.100 -0.138 0.000 0.785 67 G HN 1.279 nan 8.290 nan 0.000 0.539 68 G N -0.284 108.469 108.800 -0.080 0.000 2.511 68 G HA2 0.268 4.218 3.960 -0.016 0.000 0.217 68 G HA3 0.268 4.218 3.960 -0.016 0.000 0.217 68 G C 0.856 175.727 174.900 -0.048 0.000 1.133 68 G CA 1.275 46.340 45.100 -0.059 0.000 0.792 68 G HN 0.695 nan 8.290 nan 0.000 0.539 69 T N -4.253 110.272 114.554 -0.049 0.000 2.901 69 T HA 0.604 4.945 4.350 -0.016 0.000 0.293 69 T C 1.035 175.711 174.700 -0.040 0.000 1.084 69 T CA 0.471 62.548 62.100 -0.038 0.000 1.008 69 T CB 1.916 70.765 68.868 -0.031 0.000 1.170 69 T HN 1.295 nan 8.240 nan 0.000 0.509 70 G N 1.220 110.002 108.800 -0.030 0.000 2.685 70 G HA2 -0.299 3.651 3.960 -0.016 0.000 0.329 70 G HA3 -0.299 3.651 3.960 -0.016 0.000 0.329 70 G C 0.705 175.585 174.900 -0.033 0.000 1.271 70 G CA 0.741 45.826 45.100 -0.025 0.000 1.003 70 G HN 0.928 nan 8.290 nan 0.000 0.549 71 L N 2.109 123.310 121.223 -0.037 0.000 2.017 71 L HA 0.135 4.465 4.340 -0.016 0.000 0.208 71 L C 3.377 180.205 176.870 -0.070 0.000 1.073 71 L CA 2.864 57.674 54.840 -0.050 0.000 0.745 71 L CB -1.453 40.577 42.059 -0.049 0.000 0.894 71 L HN 0.793 nan 8.230 nan 0.000 0.432 72 G N -1.052 107.703 108.800 -0.075 0.000 2.442 72 G HA2 -0.323 3.627 3.960 -0.016 0.000 0.219 72 G HA3 -0.323 3.627 3.960 -0.016 0.000 0.219 72 G C 1.806 176.651 174.900 -0.092 0.000 1.141 72 G CA 0.950 45.992 45.100 -0.096 0.000 0.763 72 G HN 0.344 nan 8.290 nan 0.000 0.554 73 K N 0.478 120.835 120.400 -0.072 0.000 2.001 73 K HA 0.031 4.341 4.320 -0.016 0.000 0.208 73 K C 1.871 178.436 176.600 -0.059 0.000 1.048 73 K CA 0.654 56.904 56.287 -0.062 0.000 0.932 73 K CB -0.601 31.871 32.500 -0.046 0.000 0.715 73 K HN 0.274 nan 8.250 nan 0.000 0.437 77 T N 3.111 117.628 114.554 -0.062 0.000 2.699 77 T HA -0.103 4.238 4.350 -0.016 0.000 0.268 77 T C 1.828 176.505 174.700 -0.037 0.000 1.036 77 T CA 1.807 63.882 62.100 -0.041 0.000 1.147 77 T CB -0.374 68.476 68.868 -0.031 0.000 0.862 77 T HN 0.122 nan 8.240 nan 0.000 0.446 78 L N 0.540 121.734 121.223 -0.048 0.000 2.056 78 L HA 0.127 4.458 4.340 -0.016 0.000 0.207 78 L C 2.169 179.004 176.870 -0.059 0.000 1.078 78 L CA 1.488 56.307 54.840 -0.035 0.000 0.749 78 L CB -0.625 41.415 42.059 -0.032 0.000 0.901 78 L HN 0.248 nan 8.230 nan 0.000 0.433 79 L N -1.494 119.642 121.223 -0.145 0.000 2.056 79 L HA -0.176 4.154 4.340 -0.016 0.000 0.207 79 L C 2.667 179.468 176.870 -0.114 0.000 1.078 79 L CA 1.367 56.051 54.840 -0.259 0.000 0.749 79 L CB -0.767 41.066 42.059 -0.377 0.000 0.901 79 L HN 0.297 nan 8.230 nan 0.000 0.433 80 S N -0.383 115.274 115.700 -0.071 0.000 2.348 80 S HA -0.223 4.237 4.470 -0.016 0.000 0.221 80 S C 2.241 176.847 174.600 0.010 0.000 1.033 80 S CA 1.775 59.961 58.200 -0.023 0.000 1.010 80 S CB -0.244 62.941 63.200 -0.024 0.000 0.891 80 S HN 0.542 nan 8.310 nan 0.000 0.442 81 S N 0.284 115.990 115.700 0.010 0.000 2.469 81 S HA 0.086 4.546 4.470 -0.016 0.000 0.238 81 S C 1.334 175.971 174.600 0.062 0.000 0.998 81 S CA 0.730 58.948 58.200 0.030 0.000 0.957 81 S CB -0.354 62.860 63.200 0.023 0.000 0.764 81 S HN 0.568 nan 8.310 nan 0.000 0.514 82 L N 0.139 121.419 121.223 0.095 0.000 2.728 82 L HA 0.414 4.744 4.340 -0.016 0.000 0.238 82 L C 1.645 178.632 176.870 0.196 0.000 1.143 82 L CA 0.316 55.260 54.840 0.173 0.000 0.937 82 L CB 0.176 42.422 42.059 0.311 0.000 1.225 82 L HN 0.571 nan 8.230 nan 0.000 0.507 83 G N 0.002 108.880 108.800 0.130 0.000 2.201 83 G HA2 -0.212 3.738 3.960 -0.016 0.000 0.212 83 G HA3 -0.212 3.738 3.960 -0.016 0.000 0.212 83 G C 0.440 175.408 174.900 0.113 0.000 0.994 83 G CA -0.130 45.038 45.100 0.115 0.000 0.644 83 G HN 0.402 nan 8.290 nan 0.000 0.508 84 A N 0.203 123.090 122.820 0.112 0.000 2.445 84 A HA 0.592 4.902 4.320 -0.016 0.000 0.242 84 A C 0.575 178.173 177.584 0.023 0.000 1.075 84 A CA 0.598 52.671 52.037 0.059 0.000 0.777 84 A CB 0.343 19.306 19.000 -0.061 0.000 1.013 84 A HN 0.508 nan 8.150 nan 0.000 0.493 85 Q N 0.850 120.665 119.800 0.025 0.000 2.337 85 Q HA 0.339 4.669 4.340 -0.016 0.000 0.255 85 Q C -1.204 174.803 176.000 0.011 0.000 0.997 85 Q CA -0.321 55.494 55.803 0.019 0.000 0.925 85 Q CB 0.359 29.110 28.738 0.021 0.000 1.212 85 Q HN 0.810 nan 8.270 nan 0.000 0.436 86 C N 3.381 122.687 119.300 0.010 0.000 2.341 86 C HA 0.627 5.077 4.460 -0.016 0.000 0.338 86 C C -0.103 174.919 174.990 0.054 0.000 1.257 86 C CA -0.817 58.204 59.018 0.005 0.000 1.883 86 C CB 0.756 28.475 27.740 -0.034 0.000 2.334 86 C HN 0.541 nan 8.230 nan 0.000 0.524 87 V N 4.949 124.914 119.914 0.085 0.000 2.444 87 V HA 0.496 4.606 4.120 -0.016 0.000 0.294 87 V C -0.019 176.104 176.094 0.048 0.000 1.022 87 V CA -0.217 62.181 62.300 0.162 0.000 0.850 87 V CB 1.135 33.136 31.823 0.298 0.000 0.992 87 V HN 0.798 nan 8.190 nan 0.000 0.426 88 I N 1.825 122.390 120.570 -0.008 0.000 2.525 88 I HA 1.033 5.193 4.170 -0.016 0.000 0.301 88 I C -0.110 175.951 176.117 -0.093 0.000 0.992 88 I CA -0.790 60.425 61.300 -0.142 0.000 1.162 88 I CB 2.114 40.049 38.000 -0.109 0.000 1.332 88 I HN 0.618 nan 8.210 nan 0.000 0.458 89 A N 3.940 126.646 122.820 -0.191 0.000 2.429 89 A HA 0.805 5.115 4.320 -0.016 0.000 0.289 89 A C -0.469 177.075 177.584 -0.067 0.000 1.043 89 A CA -0.048 51.952 52.037 -0.062 0.000 0.722 89 A CB 1.325 20.365 19.000 0.067 0.000 1.243 89 A HN 1.080 nan 8.150 nan 0.000 0.415 90 S N 1.950 117.639 115.700 -0.019 0.000 2.800 90 S HA 0.570 5.030 4.470 -0.016 0.000 0.293 90 S C 0.570 175.176 174.600 0.010 0.000 1.209 90 S CA -0.649 57.544 58.200 -0.011 0.000 0.884 90 S CB 0.721 63.901 63.200 -0.033 0.000 1.244 90 S HN 0.576 nan 8.310 nan 0.000 0.540 91 R N 0.565 121.070 120.500 0.007 0.000 2.080 91 R HA 0.272 4.602 4.340 -0.016 0.000 0.222 91 R C 0.402 176.708 176.300 0.009 0.000 1.107 91 R CA 0.803 56.912 56.100 0.015 0.000 0.980 91 R CB -0.256 30.054 30.300 0.016 0.000 0.879 91 R HN 0.479 nan 8.270 nan 0.000 0.439 95 V N 1.317 121.220 119.914 -0.018 0.000 2.591 95 V HA -0.049 4.061 4.120 -0.016 0.000 0.249 95 V C 2.352 178.428 176.094 -0.029 0.000 1.053 95 V CA 1.005 63.292 62.300 -0.021 0.000 1.068 95 V CB -0.286 31.526 31.823 -0.019 0.000 0.689 95 V HN 0.112 nan 8.190 nan 0.000 0.462 96 L N 0.210 121.414 121.223 -0.032 0.000 2.017 96 L HA -0.112 4.218 4.340 -0.016 0.000 0.208 96 L C 2.478 179.318 176.870 -0.051 0.000 1.073 96 L CA 1.901 56.716 54.840 -0.041 0.000 0.745 96 L CB -0.766 41.271 42.059 -0.036 0.000 0.894 96 L HN 0.204 nan 8.230 nan 0.000 0.432 97 K N -1.057 119.312 120.400 -0.052 0.000 2.026 97 K HA -0.144 4.166 4.320 -0.016 0.000 0.208 97 K C 2.012 178.583 176.600 -0.049 0.000 1.048 97 K CA 1.410 57.659 56.287 -0.063 0.000 0.929 97 K CB -0.348 32.118 32.500 -0.057 0.000 0.713 97 K HN 0.408 nan 8.250 nan 0.000 0.439 98 A N 0.825 123.623 122.820 -0.037 0.000 1.902 98 A HA -0.152 4.158 4.320 -0.016 0.000 0.217 98 A C 2.281 179.848 177.584 -0.029 0.000 1.181 98 A CA 2.017 54.036 52.037 -0.029 0.000 0.623 98 A CB -0.852 18.135 19.000 -0.023 0.000 0.818 98 A HN 0.245 nan 8.150 nan 0.000 0.443 99 T N -0.107 114.427 114.554 -0.033 0.000 2.737 99 T HA 0.037 4.377 4.350 -0.016 0.000 0.265 99 T C 2.256 176.935 174.700 -0.036 0.000 1.038 99 T CA 1.508 63.588 62.100 -0.033 0.000 1.144 99 T CB -0.426 68.419 68.868 -0.038 0.000 0.866 99 T HN 0.590 nan 8.240 nan 0.000 0.434 100 A N 1.318 124.112 122.820 -0.044 0.000 1.883 100 A HA -0.189 4.122 4.320 -0.016 0.000 0.217 100 A C 2.152 179.715 177.584 -0.035 0.000 1.186 100 A CA 2.098 54.108 52.037 -0.044 0.000 0.624 100 A CB -0.726 18.235 19.000 -0.065 0.000 0.822 100 A HN 0.567 nan 8.150 nan 0.000 0.444 101 E N -1.009 119.169 120.200 -0.036 0.000 2.058 101 E HA -0.261 4.079 4.350 -0.016 0.000 0.194 101 E C 2.330 178.919 176.600 -0.019 0.000 0.997 101 E CA 1.473 57.856 56.400 -0.027 0.000 0.801 101 E CB -0.151 29.532 29.700 -0.027 0.000 0.746 101 E HN 0.748 nan 8.360 nan 0.000 0.450 102 Q N 0.273 120.061 119.800 -0.020 0.000 2.135 102 Q HA -0.200 4.130 4.340 -0.016 0.000 0.204 102 Q C 2.115 178.107 176.000 -0.013 0.000 0.981 102 Q CA 1.343 57.137 55.803 -0.015 0.000 0.856 102 Q CB -0.008 28.720 28.738 -0.016 0.000 0.902 102 Q HN 0.348 nan 8.270 nan 0.000 0.425 103 I N -0.235 120.325 120.570 -0.017 0.000 2.277 103 I HA -0.200 3.960 4.170 -0.016 0.000 0.243 103 I C 2.457 178.568 176.117 -0.009 0.000 1.094 103 I CA 0.628 61.919 61.300 -0.015 0.000 1.393 103 I CB -0.229 37.757 38.000 -0.022 0.000 1.078 103 I HN 0.080 nan 8.210 nan 0.000 0.417 104 S N 0.622 116.317 115.700 -0.009 0.000 2.392 104 S HA -0.223 4.237 4.470 -0.016 0.000 0.232 104 S C 2.147 176.747 174.600 0.000 0.000 1.041 104 S CA 2.081 60.280 58.200 -0.002 0.000 1.026 104 S CB -0.318 62.880 63.200 -0.003 0.000 0.845 104 S HN 0.646 nan 8.310 nan 0.000 0.465 105 S N 0.187 115.885 115.700 -0.002 0.000 2.478 105 S HA 0.079 4.539 4.470 -0.016 0.000 0.222 105 S C 1.753 176.353 174.600 0.001 0.000 1.008 105 S CA 0.336 58.536 58.200 -0.000 0.000 0.928 105 S CB -0.211 62.987 63.200 -0.002 0.000 0.781 105 S HN 0.515 nan 8.310 nan 0.000 0.518 106 Q N 1.241 121.040 119.800 -0.000 0.000 2.212 106 Q HA -0.065 4.266 4.340 -0.016 0.000 0.199 106 Q C 1.942 177.945 176.000 0.005 0.000 0.950 106 Q CA 1.733 57.537 55.803 0.001 0.000 0.863 106 Q CB -0.088 28.649 28.738 -0.001 0.000 0.944 106 Q HN 0.845 nan 8.270 nan 0.000 0.465 107 T N -5.396 109.161 114.554 0.006 0.000 3.000 107 T HA 0.302 4.642 4.350 -0.016 0.000 0.248 107 T C 1.333 176.041 174.700 0.014 0.000 1.034 107 T CA 0.871 62.977 62.100 0.011 0.000 1.060 107 T CB 0.763 69.637 68.868 0.010 0.000 0.983 107 T HN 0.391 nan 8.240 nan 0.000 0.482 108 G N 1.700 110.507 108.800 0.011 0.000 2.217 108 G HA2 -0.203 3.747 3.960 -0.016 0.000 0.246 108 G HA3 -0.203 3.747 3.960 -0.016 0.000 0.246 108 G C -0.093 174.816 174.900 0.016 0.000 0.990 108 G CA -0.083 45.025 45.100 0.013 0.000 0.627 108 G HN 0.639 nan 8.290 nan 0.000 0.522 109 N N 0.610 119.319 118.700 0.016 0.000 2.405 109 N HA 0.419 5.149 4.740 -0.016 0.000 0.299 109 N C -0.364 175.157 175.510 0.019 0.000 1.075 109 N CA -0.590 52.471 53.050 0.020 0.000 0.884 109 N CB 1.323 39.824 38.487 0.023 0.000 1.194 109 N HN -0.062 nan 8.380 nan 0.000 0.491 110 K N 1.498 121.913 120.400 0.026 0.000 2.383 110 K HA 0.173 4.483 4.320 -0.016 0.000 0.286 110 K C -0.815 175.810 176.600 0.042 0.000 1.051 110 K CA -0.156 56.153 56.287 0.037 0.000 0.974 110 K CB 0.207 32.739 32.500 0.052 0.000 0.968 110 K HN 0.283 nan 8.250 nan 0.000 0.475 111 V N 5.527 125.460 119.914 0.031 0.000 2.347 111 V HA 0.125 4.236 4.120 -0.016 0.000 0.280 111 V C 0.347 176.468 176.094 0.045 0.000 1.021 111 V CA -0.813 61.504 62.300 0.029 0.000 0.847 111 V CB 0.920 32.740 31.823 -0.006 0.000 0.990 111 V HN 0.611 nan 8.190 nan 0.000 0.444 112 H N 3.735 122.806 119.070 0.002 0.000 2.527 112 H HA 0.644 5.190 4.556 -0.017 0.000 0.321 112 H C -0.145 175.192 175.328 0.015 0.000 1.087 112 H CA -0.226 55.828 56.048 0.010 0.000 1.337 112 H CB 1.897 31.669 29.762 0.017 0.000 1.440 112 H HN 0.747 nan 8.280 nan 0.000 0.490 113 A N 6.559 129.216 122.820 -0.271 0.000 2.274 113 A HA 0.503 4.813 4.320 -0.016 0.000 0.309 113 A C -0.351 177.235 177.584 0.004 0.000 1.226 113 A CA -0.599 51.374 52.037 -0.106 0.000 0.853 113 A CB 0.163 19.079 19.000 -0.140 0.000 1.146 113 A HN 0.690 nan 8.150 nan 0.000 0.518 114 I N 2.083 122.718 120.570 0.107 0.000 2.447 114 I HA 0.225 4.385 4.170 -0.016 0.000 0.287 114 I C 0.140 176.313 176.117 0.093 0.000 1.023 114 I CA -0.389 60.994 61.300 0.138 0.000 1.083 114 I CB 1.955 40.079 38.000 0.207 0.000 1.245 114 I HN 0.786 nan 8.210 nan 0.000 0.434 115 Q N 5.195 125.034 119.800 0.064 0.000 2.289 115 Q HA 0.249 4.579 4.340 -0.016 0.000 0.273 115 Q C -1.271 174.771 176.000 0.069 0.000 1.029 115 Q CA 0.257 56.090 55.803 0.050 0.000 0.896 115 Q CB 1.112 29.871 28.738 0.034 0.000 1.182 115 Q HN 0.758 nan 8.270 nan 0.000 0.385 116 C N 4.549 123.892 119.300 0.070 0.000 2.752 116 C HA 0.262 4.712 4.460 -0.016 0.000 0.360 116 C C -1.359 173.676 174.990 0.075 0.000 1.081 116 C CA -0.845 58.226 59.018 0.089 0.000 1.272 116 C CB 1.632 29.459 27.740 0.144 0.000 1.754 116 C HN 0.903 nan 8.230 nan 0.000 0.483 117 D N 2.939 123.384 120.400 0.074 0.000 2.313 117 D HA 0.221 4.851 4.640 -0.016 0.000 0.239 117 D C 1.322 177.688 176.300 0.110 0.000 1.142 117 D CA -0.040 54.005 54.000 0.076 0.000 0.847 117 D CB 1.845 42.685 40.800 0.066 0.000 1.082 117 D HN 0.591 nan 8.370 nan 0.000 0.480 118 V N 3.638 123.623 119.914 0.118 0.000 2.759 118 V HA -0.158 3.952 4.120 -0.016 0.000 0.256 118 V C 1.912 178.157 176.094 0.251 0.000 1.080 118 V CA 1.231 63.633 62.300 0.170 0.000 1.101 118 V CB -0.773 31.128 31.823 0.131 0.000 0.698 118 V HN 0.597 nan 8.190 nan 0.000 0.477 119 R N 0.976 121.599 120.500 0.205 0.000 2.313 119 R HA 0.117 4.447 4.340 -0.016 0.000 0.199 119 R C 0.253 176.746 176.300 0.321 0.000 0.958 119 R CA 0.671 56.944 56.100 0.290 0.000 1.047 119 R CB -0.453 29.948 30.300 0.168 0.000 0.955 119 R HN 0.600 nan 8.270 nan 0.000 0.481 120 D N 1.413 121.933 120.400 0.199 0.000 2.441 120 D HA 0.199 4.829 4.640 -0.016 0.000 0.231 120 D C -1.932 174.341 176.300 -0.046 0.000 1.073 120 D CA -2.348 51.689 54.000 0.062 0.000 0.850 120 D CB 2.202 43.029 40.800 0.045 0.000 1.062 120 D HN -0.141 nan 8.370 nan 0.000 0.524 121 P HA -0.117 nan 4.420 nan 0.000 0.216 121 P C 0.097 177.297 177.300 -0.167 0.000 1.153 121 P CA 0.916 63.772 63.100 -0.407 0.000 0.858 121 P CB 0.336 31.696 31.700 -0.567 0.000 0.789 125 Q N 1.159 120.947 119.800 -0.019 0.000 2.077 125 Q HA -0.257 4.073 4.340 -0.016 0.000 0.206 125 Q C 1.774 177.748 176.000 -0.042 0.000 0.989 125 Q CA 2.811 58.593 55.803 -0.035 0.000 0.853 125 Q CB -0.184 28.529 28.738 -0.042 0.000 0.907 125 Q HN 0.812 nan 8.270 nan 0.000 0.418 126 N N -1.078 117.605 118.700 -0.029 0.000 2.104 126 N HA -0.146 4.584 4.740 -0.016 0.000 0.190 126 N C 1.675 177.167 175.510 -0.030 0.000 1.024 126 N CA 1.615 54.650 53.050 -0.025 0.000 0.853 126 N CB -0.099 38.384 38.487 -0.008 0.000 1.008 126 N HN 0.230 nan 8.380 nan 0.000 0.424 127 T N 0.611 115.155 114.554 -0.016 0.000 2.821 127 T HA -0.061 4.279 4.350 -0.016 0.000 0.267 127 T C 2.142 176.760 174.700 -0.137 0.000 1.046 127 T CA 0.674 62.765 62.100 -0.014 0.000 1.139 127 T CB -0.128 68.785 68.868 0.074 0.000 0.871 127 T HN 0.013 nan 8.240 nan 0.000 0.454 128 V N 0.916 120.726 119.914 -0.174 0.000 2.358 128 V HA -0.142 3.969 4.120 -0.016 0.000 0.246 128 V C 2.691 178.668 176.094 -0.196 0.000 1.047 128 V CA 1.610 63.760 62.300 -0.250 0.000 1.035 128 V CB -0.791 30.924 31.823 -0.180 0.000 0.658 128 V HN 0.408 nan 8.190 nan 0.000 0.452 129 S N -0.732 114.890 115.700 -0.131 0.000 2.353 129 S HA -0.289 4.171 4.470 -0.016 0.000 0.222 129 S C 2.107 176.634 174.600 -0.122 0.000 1.035 129 S CA 2.158 60.289 58.200 -0.115 0.000 1.025 129 S CB -0.250 62.904 63.200 -0.076 0.000 0.902 129 S HN 0.735 nan 8.310 nan 0.000 0.440 130 E N 0.170 120.311 120.200 -0.099 0.000 2.110 130 E HA -0.165 4.175 4.350 -0.016 0.000 0.193 130 E C 2.113 178.630 176.600 -0.138 0.000 0.988 130 E CA 1.099 57.441 56.400 -0.096 0.000 0.804 130 E CB -0.210 29.466 29.700 -0.040 0.000 0.745 130 E HN 0.405 nan 8.360 nan 0.000 0.458 131 L N 0.968 122.098 121.223 -0.154 0.000 2.042 131 L HA -0.157 4.173 4.340 -0.016 0.000 0.210 131 L C 1.952 178.700 176.870 -0.203 0.000 1.076 131 L CA 1.753 56.488 54.840 -0.175 0.000 0.749 131 L CB -0.327 41.556 42.059 -0.294 0.000 0.893 131 L HN 0.206 nan 8.230 nan 0.000 0.432 132 I N -1.004 119.418 120.570 -0.247 0.000 3.176 132 I HA -0.162 3.998 4.170 -0.016 0.000 0.275 132 I C 2.072 178.049 176.117 -0.233 0.000 1.298 132 I CA 0.737 61.846 61.300 -0.318 0.000 1.445 132 I CB -0.255 37.478 38.000 -0.445 0.000 1.075 132 I HN 0.312 nan 8.210 nan 0.000 0.482 133 K N 0.066 120.357 120.400 -0.181 0.000 2.214 133 K HA 0.040 4.350 4.320 -0.016 0.000 0.201 133 K C 1.780 178.293 176.600 -0.146 0.000 1.049 133 K CA 0.858 57.059 56.287 -0.144 0.000 0.978 133 K CB 0.217 32.645 32.500 -0.119 0.000 0.842 133 K HN 0.225 nan 8.250 nan 0.000 0.474 134 V N -2.292 117.505 119.914 -0.195 0.000 3.623 134 V HA 0.304 4.414 4.120 -0.016 0.000 0.271 134 V C 0.963 176.954 176.094 -0.171 0.000 1.248 134 V CA 1.075 63.229 62.300 -0.243 0.000 1.156 134 V CB 0.229 31.733 31.823 -0.531 0.000 0.870 134 V HN 0.216 nan 8.190 nan 0.000 0.453 135 A N -1.011 121.731 122.820 -0.130 0.000 1.570 135 A HA 0.715 5.025 4.320 -0.016 0.000 0.212 135 A C 1.188 178.729 177.584 -0.072 0.000 1.855 135 A CA 0.923 52.912 52.037 -0.080 0.000 1.415 135 A CB 0.326 19.293 19.000 -0.056 0.000 1.376 135 A HN 1.931 nan 8.150 nan 0.000 0.370 136 G N -1.128 107.603 108.800 -0.115 0.000 2.343 136 G HA2 0.244 4.194 3.960 -0.016 0.000 0.562 136 G HA3 0.244 4.194 3.960 -0.016 0.000 0.562 136 G C -0.938 173.864 174.900 -0.162 0.000 1.269 136 G CA -0.327 44.697 45.100 -0.127 0.000 1.011 136 G HN 0.835 nan 8.290 nan 0.000 0.498 137 H N 1.956 120.989 119.070 -0.061 0.000 2.928 137 H HA 0.378 4.924 4.556 -0.016 0.000 0.338 137 H C -1.569 173.718 175.328 -0.069 0.000 1.047 137 H CA 0.621 56.626 56.048 -0.071 0.000 1.435 137 H CB 0.693 30.419 29.762 -0.059 0.000 1.428 137 H HN 0.434 nan 8.280 nan 0.000 0.590 138 P HA 0.008 nan 4.420 nan 0.000 0.271 138 P C -0.534 176.743 177.300 -0.038 0.000 1.216 138 P CA -0.163 62.915 63.100 -0.036 0.000 0.776 138 P CB 1.017 32.659 31.700 -0.096 0.000 0.881 139 N N 1.122 119.799 118.700 -0.038 0.000 2.368 139 N HA 0.180 4.910 4.740 -0.016 0.000 0.178 139 N C 0.114 175.569 175.510 -0.092 0.000 1.076 139 N CA 0.282 53.309 53.050 -0.038 0.000 0.889 139 N CB 0.119 38.615 38.487 0.015 0.000 1.040 139 N HN 0.366 nan 8.380 nan 0.000 0.463 140 I N 1.059 121.555 120.570 -0.124 0.000 2.468 140 I HA 0.295 4.455 4.170 -0.016 0.000 0.285 140 I C -1.231 174.753 176.117 -0.221 0.000 1.039 140 I CA -0.855 60.343 61.300 -0.171 0.000 1.074 140 I CB 2.401 40.322 38.000 -0.131 0.000 1.228 140 I HN -0.283 nan 8.210 nan 0.000 0.436 141 V N 7.399 127.080 119.914 -0.389 0.000 2.378 141 V HA 0.485 4.595 4.120 -0.016 0.000 0.288 141 V C -0.083 175.913 176.094 -0.163 0.000 1.016 141 V CA -0.399 61.709 62.300 -0.322 0.000 0.840 141 V CB 1.718 33.083 31.823 -0.764 0.000 0.994 141 V HN 0.479 nan 8.190 nan 0.000 0.431 142 I N 4.739 125.258 120.570 -0.085 0.000 2.355 142 I HA 0.408 4.569 4.170 -0.016 0.000 0.288 142 I C -0.048 176.039 176.117 -0.049 0.000 0.999 142 I CA -0.329 60.929 61.300 -0.070 0.000 1.163 142 I CB 1.386 39.316 38.000 -0.116 0.000 1.316 142 I HN 0.507 nan 8.210 nan 0.000 0.454 143 N N 5.455 124.168 118.700 0.023 0.000 2.500 143 N HA 0.142 4.873 4.740 -0.016 0.000 0.236 143 N C 0.166 175.668 175.510 -0.014 0.000 1.022 143 N CA 0.056 53.126 53.050 0.033 0.000 0.935 143 N CB 1.197 39.751 38.487 0.111 0.000 1.147 143 N HN 0.662 nan 8.380 nan 0.000 0.512 144 N N 1.098 119.766 118.700 -0.053 0.000 2.211 144 N HA 0.076 4.806 4.740 -0.016 0.000 0.216 144 N C -0.148 175.323 175.510 -0.064 0.000 1.240 144 N CA -0.257 52.755 53.050 -0.065 0.000 0.895 144 N CB 0.474 38.909 38.487 -0.087 0.000 1.102 144 N HN 0.359 nan 8.380 nan 0.000 0.498 145 A N 0.797 123.580 122.820 -0.063 0.000 2.522 145 A HA 0.566 4.876 4.320 -0.016 0.000 0.256 145 A C 0.157 177.710 177.584 -0.053 0.000 1.086 145 A CA 0.412 52.416 52.037 -0.055 0.000 0.763 145 A CB -0.334 18.641 19.000 -0.041 0.000 1.024 145 A HN 0.451 nan 8.150 nan 0.000 0.502 146 A N 2.178 124.959 122.820 -0.064 0.000 2.566 146 A HA 0.928 5.238 4.320 -0.016 0.000 0.292 146 A C 0.068 177.589 177.584 -0.105 0.000 1.112 146 A CA -0.093 51.896 52.037 -0.080 0.000 0.707 146 A CB 1.396 20.350 19.000 -0.077 0.000 1.302 146 A HN 1.910 nan 8.150 nan 0.000 0.409 147 G N -0.289 108.420 108.800 -0.152 0.000 2.569 147 G HA2 0.594 4.544 3.960 -0.016 0.000 0.300 147 G HA3 0.594 4.544 3.960 -0.016 0.000 0.300 147 G C -1.476 173.243 174.900 -0.302 0.000 1.269 147 G CA -0.618 44.337 45.100 -0.241 0.000 0.959 147 G HN 0.863 nan 8.290 nan 0.000 0.478 148 N N -1.272 117.166 118.700 -0.438 0.000 2.555 148 N HA 0.484 5.214 4.740 -0.016 0.000 0.265 148 N C -2.029 173.202 175.510 -0.465 0.000 1.135 148 N CA -0.664 52.164 53.050 -0.370 0.000 0.925 148 N CB 1.493 39.909 38.487 -0.118 0.000 1.662 148 N HN 0.325 nan 8.380 nan 0.000 0.489 149 F N 2.181 122.120 119.950 -0.017 0.000 2.518 149 F HA 0.557 5.074 4.527 -0.016 0.000 0.323 149 F C 0.125 175.925 175.800 0.000 0.000 1.129 149 F CA -0.945 57.052 58.000 -0.005 0.000 0.920 149 F CB 1.486 40.484 39.000 -0.002 0.000 1.160 149 F HN 0.229 nan 8.300 nan 0.000 0.440 150 I N 3.196 123.881 120.570 0.192 0.000 2.301 150 I HA 0.417 4.577 4.170 -0.016 0.000 0.292 150 I C -0.020 176.182 176.117 0.142 0.000 1.046 150 I CA 0.058 61.434 61.300 0.128 0.000 1.282 150 I CB 0.922 38.958 38.000 0.061 0.000 1.409 150 I HN 0.533 nan 8.210 nan 0.000 0.484 151 S N 7.115 122.929 115.700 0.189 0.000 2.558 151 S HA 0.518 4.978 4.470 -0.016 0.000 0.277 151 S C -2.963 171.809 174.600 0.287 0.000 1.143 151 S CA -1.191 57.118 58.200 0.182 0.000 0.865 151 S CB 1.854 65.114 63.200 0.100 0.000 1.102 151 S HN 0.158 nan 8.310 nan 0.000 0.454 152 P HA 0.158 nan 4.420 nan 0.000 0.262 152 P C 0.717 178.069 177.300 0.087 0.000 1.182 152 P CA 0.121 63.362 63.100 0.235 0.000 0.761 152 P CB 0.300 32.126 31.700 0.210 0.000 0.795 153 T N 1.625 116.180 114.554 0.002 0.000 2.788 153 T HA -0.156 4.184 4.350 -0.016 0.000 0.268 153 T C 1.404 176.132 174.700 0.047 0.000 1.044 153 T CA 1.319 63.444 62.100 0.041 0.000 1.139 153 T CB -0.353 68.522 68.868 0.011 0.000 0.867 153 T HN 0.598 nan 8.240 nan 0.000 0.454 154 E N 1.726 121.936 120.200 0.017 0.000 2.472 154 E HA -0.144 4.196 4.350 -0.016 0.000 0.200 154 E C 1.474 178.084 176.600 0.017 0.000 1.046 154 E CA 0.689 57.095 56.400 0.011 0.000 0.871 154 E CB -0.186 29.515 29.700 0.002 0.000 0.806 154 E HN 0.470 nan 8.360 nan 0.000 0.533 155 R N 0.572 121.088 120.500 0.028 0.000 2.362 155 R HA 0.332 4.662 4.340 -0.016 0.000 0.227 155 R C 0.556 176.856 176.300 0.000 0.000 0.905 155 R CA -0.147 55.961 56.100 0.013 0.000 1.067 155 R CB 0.395 30.706 30.300 0.018 0.000 1.078 155 R HN 0.129 nan 8.270 nan 0.000 0.516 156 L N 2.246 123.486 121.223 0.028 0.000 2.326 156 L HA 0.154 4.484 4.340 -0.016 0.000 0.278 156 L C 0.753 177.648 176.870 0.042 0.000 1.092 156 L CA -0.378 54.483 54.840 0.036 0.000 0.810 156 L CB 1.382 43.524 42.059 0.139 0.000 1.153 156 L HN 0.067 nan 8.230 nan 0.000 0.439 157 S N 2.020 117.733 115.700 0.021 0.000 2.632 157 S HA 0.369 4.829 4.470 -0.016 0.000 0.271 157 S C -1.909 172.745 174.600 0.090 0.000 1.260 157 S CA -1.257 56.962 58.200 0.032 0.000 1.010 157 S CB 1.252 64.455 63.200 0.006 0.000 0.965 157 S HN 0.392 nan 8.310 nan 0.000 0.534 158 P HA -0.149 nan 4.420 nan 0.000 0.216 158 P C 1.222 178.616 177.300 0.156 0.000 1.154 158 P CA 1.484 64.635 63.100 0.084 0.000 0.865 158 P CB -0.129 31.586 31.700 0.025 0.000 0.789 159 N N -0.716 118.052 118.700 0.114 0.000 2.120 159 N HA -0.130 4.600 4.740 -0.016 0.000 0.188 159 N C 1.629 177.243 175.510 0.174 0.000 1.024 159 N CA 1.387 54.513 53.050 0.128 0.000 0.852 159 N CB -0.744 37.793 38.487 0.083 0.000 1.003 159 N HN -0.028 nan 8.380 nan 0.000 0.424 160 A N 0.132 123.041 122.820 0.148 0.000 1.933 160 A HA -0.154 4.156 4.320 -0.016 0.000 0.218 160 A C 2.070 179.858 177.584 0.340 0.000 1.175 160 A CA 1.136 53.281 52.037 0.180 0.000 0.628 160 A CB -1.159 17.779 19.000 -0.103 0.000 0.814 160 A HN 0.675 nan 8.150 nan 0.000 0.444 161 W N 0.997 122.374 121.300 0.128 0.000 2.353 161 W HA -0.157 4.492 4.660 -0.019 0.000 0.319 161 W C 2.026 178.607 176.519 0.103 0.000 1.207 161 W CA 2.055 59.469 57.345 0.116 0.000 1.291 161 W CB -0.625 28.872 29.460 0.062 0.000 1.159 161 W HN 0.359 nan 8.180 nan 0.000 0.478 162 K N -0.206 120.468 120.400 0.458 0.000 2.113 162 K HA -0.195 4.115 4.320 -0.016 0.000 0.208 162 K C 2.006 178.699 176.600 0.155 0.000 1.047 162 K CA 2.442 58.919 56.287 0.316 0.000 0.928 162 K CB -0.277 32.365 32.500 0.237 0.000 0.716 162 K HN 0.024 nan 8.250 nan 0.000 0.446 163 T N 1.821 116.465 114.554 0.151 0.000 2.652 163 T HA -0.156 4.184 4.350 -0.016 0.000 0.267 163 T C 1.764 176.469 174.700 0.009 0.000 1.039 163 T CA 1.454 63.618 62.100 0.106 0.000 1.153 163 T CB -0.127 68.852 68.868 0.185 0.000 0.863 163 T HN 0.116 nan 8.240 nan 0.000 0.428 164 I N 1.809 122.349 120.570 -0.051 0.000 2.208 164 I HA -0.144 4.016 4.170 -0.016 0.000 0.245 164 I C 2.654 178.667 176.117 -0.173 0.000 1.097 164 I CA 1.539 62.728 61.300 -0.185 0.000 1.363 164 I CB -1.995 35.837 38.000 -0.280 0.000 1.051 164 I HN 0.285 nan 8.210 nan 0.000 0.413 165 T N 0.726 115.175 114.554 -0.174 0.000 2.746 165 T HA -0.173 4.167 4.350 -0.016 0.000 0.267 165 T C 1.562 176.230 174.700 -0.054 0.000 1.039 165 T CA 1.618 63.658 62.100 -0.100 0.000 1.142 165 T CB -0.264 68.618 68.868 0.023 0.000 0.866 165 T HN 0.253 nan 8.240 nan 0.000 0.444 166 D N 0.764 121.157 120.400 -0.011 0.000 2.117 166 D HA 0.004 4.634 4.640 -0.016 0.000 0.197 166 D C 2.036 178.319 176.300 -0.029 0.000 0.987 166 D CA 0.751 54.752 54.000 0.001 0.000 0.829 166 D CB -0.300 40.539 40.800 0.065 0.000 0.961 166 D HN 0.379 nan 8.370 nan 0.000 0.460 167 I N -0.124 120.425 120.570 -0.035 0.000 2.193 167 I HA -0.185 3.976 4.170 -0.016 0.000 0.240 167 I C 2.366 178.447 176.117 -0.060 0.000 1.084 167 I CA 0.547 61.825 61.300 -0.037 0.000 1.365 167 I CB -0.154 37.813 38.000 -0.054 0.000 1.064 167 I HN -0.123 nan 8.210 nan 0.000 0.410 168 V N 0.427 120.289 119.914 -0.086 0.000 2.255 168 V HA -0.209 3.901 4.120 -0.016 0.000 0.243 168 V C 2.175 178.214 176.094 -0.091 0.000 1.038 168 V CA 1.536 63.784 62.300 -0.085 0.000 1.008 168 V CB -0.522 31.242 31.823 -0.099 0.000 0.645 168 V HN 0.295 nan 8.190 nan 0.000 0.449 169 L N 0.641 121.798 121.223 -0.109 0.000 2.022 169 L HA 0.028 4.358 4.340 -0.016 0.000 0.204 169 L C 2.190 178.934 176.870 -0.210 0.000 1.076 169 L CA 1.876 56.641 54.840 -0.125 0.000 0.749 169 L CB -1.269 40.732 42.059 -0.097 0.000 0.903 169 L HN 0.254 nan 8.230 nan 0.000 0.439 170 N N 0.313 118.838 118.700 -0.291 0.000 2.166 170 N HA -0.117 4.614 4.740 -0.016 0.000 0.186 170 N C 1.774 176.801 175.510 -0.805 0.000 1.019 170 N CA 1.382 54.034 53.050 -0.663 0.000 0.856 170 N CB -0.874 37.231 38.487 -0.636 0.000 0.993 170 N HN 0.545 nan 8.380 nan 0.000 0.426 171 G N 0.178 108.786 108.800 -0.319 0.000 2.446 171 G HA2 -0.241 3.709 3.960 -0.016 0.000 0.217 171 G HA3 -0.241 3.709 3.960 -0.016 0.000 0.217 171 G C 1.608 176.505 174.900 -0.006 0.000 1.168 171 G CA 1.484 46.544 45.100 -0.067 0.000 0.771 171 G HN 0.278 nan 8.290 nan 0.000 0.551 172 T N 1.485 116.014 114.554 -0.041 0.000 2.777 172 T HA 0.068 4.408 4.350 -0.016 0.000 0.266 172 T C 2.816 177.539 174.700 0.038 0.000 1.040 172 T CA 1.432 63.551 62.100 0.032 0.000 1.141 172 T CB -0.330 68.545 68.868 0.012 0.000 0.868 172 T HN 0.380 nan 8.240 nan 0.000 0.444 173 A N 1.020 123.783 122.820 -0.096 0.000 1.877 173 A HA -0.013 4.297 4.320 -0.016 0.000 0.216 173 A C 2.050 179.701 177.584 0.112 0.000 1.186 173 A CA 1.340 53.334 52.037 -0.072 0.000 0.620 173 A CB -1.121 17.751 19.000 -0.214 0.000 0.822 173 A HN 0.569 nan 8.150 nan 0.000 0.443 174 F N -0.268 119.734 119.950 0.086 0.000 2.095 174 F HA -0.210 4.307 4.527 -0.016 0.000 0.298 174 F C 2.467 178.340 175.800 0.122 0.000 1.104 174 F CA 0.970 59.025 58.000 0.092 0.000 1.232 174 F CB -0.349 38.696 39.000 0.076 0.000 0.987 174 F HN 0.052 nan 8.300 nan 0.000 0.475 175 V N -0.282 119.835 119.914 0.339 0.000 2.295 175 V HA -0.282 3.828 4.120 -0.016 0.000 0.246 175 V C 2.203 178.495 176.094 0.330 0.000 1.049 175 V CA 2.375 64.856 62.300 0.303 0.000 1.024 175 V CB -0.909 31.116 31.823 0.336 0.000 0.648 175 V HN 0.386 nan 8.190 nan 0.000 0.447 176 T N 0.062 114.830 114.554 0.356 0.000 2.777 176 T HA -0.090 4.250 4.350 -0.016 0.000 0.266 176 T C 1.942 176.885 174.700 0.406 0.000 1.040 176 T CA 1.198 63.557 62.100 0.432 0.000 1.141 176 T CB -0.252 68.802 68.868 0.309 0.000 0.868 176 T HN 0.204 nan 8.240 nan 0.000 0.444 177 L N 0.766 122.185 121.223 0.327 0.000 1.971 177 L HA -0.194 4.136 4.340 -0.016 0.000 0.215 177 L C 2.781 179.794 176.870 0.238 0.000 1.072 177 L CA 1.978 57.013 54.840 0.324 0.000 0.758 177 L CB -0.458 41.767 42.059 0.277 0.000 0.889 177 L HN 0.274 nan 8.230 nan 0.000 0.433 178 E N 0.421 120.735 120.200 0.191 0.000 2.015 178 E HA -0.195 4.145 4.350 -0.016 0.000 0.191 178 E C 2.062 178.711 176.600 0.083 0.000 0.991 178 E CA 1.451 57.912 56.400 0.101 0.000 0.802 178 E CB -0.298 29.443 29.700 0.068 0.000 0.759 178 E HN 0.445 nan 8.360 nan 0.000 0.447 179 I N 0.141 120.789 120.570 0.130 0.000 2.208 179 I HA -0.236 3.924 4.170 -0.016 0.000 0.245 179 I C 2.325 178.539 176.117 0.162 0.000 1.097 179 I CA 1.281 62.660 61.300 0.131 0.000 1.363 179 I CB -0.739 37.372 38.000 0.185 0.000 1.051 179 I HN 0.271 nan 8.210 nan 0.000 0.413 180 G N 0.845 109.776 108.800 0.220 0.000 2.459 180 G HA2 -0.270 3.680 3.960 -0.016 0.000 0.217 180 G HA3 -0.270 3.680 3.960 -0.016 0.000 0.217 180 G C 1.728 176.448 174.900 -0.300 0.000 1.183 180 G CA 0.702 45.782 45.100 -0.032 0.000 0.776 180 G HN 0.302 nan 8.290 nan 0.000 0.552 181 K N -0.220 120.073 120.400 -0.179 0.000 2.103 181 K HA -0.109 4.201 4.320 -0.016 0.000 0.207 181 K C 2.783 179.285 176.600 -0.163 0.000 1.048 181 K CA 1.337 57.507 56.287 -0.195 0.000 0.930 181 K CB -0.045 32.413 32.500 -0.070 0.000 0.716 181 K HN 0.269 nan 8.250 nan 0.000 0.444 182 Q N 0.291 120.044 119.800 -0.079 0.000 2.096 182 Q HA -0.042 4.289 4.340 -0.016 0.000 0.197 182 Q C 2.221 178.194 176.000 -0.044 0.000 0.964 182 Q CA 0.960 56.753 55.803 -0.018 0.000 0.838 182 Q CB -0.030 28.737 28.738 0.047 0.000 0.906 182 Q HN 0.355 nan 8.270 nan 0.000 0.444 183 L N 0.158 121.337 121.223 -0.073 0.000 2.201 183 L HA -0.130 4.201 4.340 -0.016 0.000 0.212 183 L C 2.284 179.021 176.870 -0.222 0.000 1.105 183 L CA 0.640 55.402 54.840 -0.129 0.000 0.775 183 L CB -0.292 41.741 42.059 -0.044 0.000 0.913 183 L HN 0.142 nan 8.230 nan 0.000 0.440 184 I N -0.435 119.935 120.570 -0.333 0.000 2.233 184 I HA -0.271 3.889 4.170 -0.016 0.000 0.243 184 I C 2.698 178.660 176.117 -0.258 0.000 1.093 184 I CA 1.176 62.206 61.300 -0.449 0.000 1.380 184 I CB -0.228 37.287 38.000 -0.808 0.000 1.067 184 I HN 0.178 nan 8.210 nan 0.000 0.413 185 K N 1.168 121.444 120.400 -0.207 0.000 2.063 185 K HA -0.172 4.138 4.320 -0.016 0.000 0.208 185 K C 1.887 178.415 176.600 -0.119 0.000 1.048 185 K CA 1.697 57.907 56.287 -0.129 0.000 0.928 185 K CB -0.077 32.370 32.500 -0.089 0.000 0.713 185 K HN 0.323 nan 8.250 nan 0.000 0.442 186 A N 0.542 123.258 122.820 -0.174 0.000 2.251 186 A HA -0.002 4.308 4.320 -0.016 0.000 0.209 186 A C 0.129 177.591 177.584 -0.203 0.000 1.187 186 A CA 0.227 52.120 52.037 -0.240 0.000 0.823 186 A CB -0.107 18.548 19.000 -0.574 0.000 0.846 186 A HN 0.508 nan 8.150 nan 0.000 0.486 187 Q N -0.659 119.052 119.800 -0.149 0.000 2.434 187 Q HA -0.202 4.128 4.340 -0.016 0.000 0.299 187 Q C -0.576 175.368 176.000 -0.092 0.000 1.286 187 Q CA 1.121 56.872 55.803 -0.086 0.000 0.872 187 Q CB -1.317 27.393 28.738 -0.046 0.000 1.193 187 Q HN 0.705 nan 8.270 nan 0.000 0.466 188 K N -0.513 119.805 120.400 -0.138 0.000 2.238 188 K HA 0.750 5.060 4.320 -0.016 0.000 0.239 188 K C 0.374 176.952 176.600 -0.037 0.000 0.987 188 K CA -0.214 56.010 56.287 -0.105 0.000 0.857 188 K CB 1.734 34.126 32.500 -0.181 0.000 1.154 188 K HN 0.148 nan 8.250 nan 0.000 0.439 189 G N -0.333 108.468 108.800 0.001 0.000 2.568 189 G HA2 0.793 4.743 3.960 -0.016 0.000 0.313 189 G HA3 0.793 4.743 3.960 -0.016 0.000 0.313 189 G C -1.518 173.408 174.900 0.044 0.000 1.227 189 G CA -0.661 44.470 45.100 0.053 0.000 0.979 189 G HN 0.622 nan 8.290 nan 0.000 0.486 190 A N -1.206 121.662 122.820 0.080 0.000 2.612 190 A HA 0.835 5.145 4.320 -0.016 0.000 0.293 190 A C -0.554 177.029 177.584 -0.001 0.000 1.075 190 A CA -0.030 52.002 52.037 -0.008 0.000 0.680 190 A CB 1.073 19.987 19.000 -0.143 0.000 1.279 190 A HN 2.125 nan 8.150 nan 0.000 0.411 191 A N 0.699 123.462 122.820 -0.095 0.000 2.276 191 A HA 0.696 5.006 4.320 -0.016 0.000 0.300 191 A C -1.009 176.441 177.584 -0.224 0.000 1.235 191 A CA -0.091 51.896 52.037 -0.084 0.000 0.867 191 A CB -0.484 18.486 19.000 -0.049 0.000 1.137 191 A HN 0.700 nan 8.150 nan 0.000 0.527 192 F N 1.786 121.542 119.950 -0.324 0.000 2.421 192 F HA 0.611 5.131 4.527 -0.012 0.000 0.337 192 F C -0.075 175.645 175.800 -0.134 0.000 1.105 192 F CA -0.733 57.090 58.000 -0.295 0.000 1.049 192 F CB 1.992 40.593 39.000 -0.665 0.000 1.139 192 F HN 0.421 nan 8.300 nan 0.000 0.479 193 L N 2.522 123.806 121.223 0.102 0.000 2.439 193 L HA 0.560 4.890 4.340 -0.016 0.000 0.270 193 L C -0.944 175.980 176.870 0.090 0.000 0.972 193 L CA -0.087 54.798 54.840 0.074 0.000 0.836 193 L CB 1.740 43.800 42.059 0.001 0.000 1.255 193 L HN 0.448 nan 8.230 nan 0.000 0.404 194 S N 5.837 121.598 115.700 0.103 0.000 2.462 194 S HA 0.643 5.103 4.470 -0.016 0.000 0.294 194 S C -0.363 174.247 174.600 0.018 0.000 1.144 194 S CA -0.541 57.700 58.200 0.068 0.000 1.088 194 S CB 1.114 64.363 63.200 0.081 0.000 1.009 194 S HN 0.414 nan 8.310 nan 0.000 0.484 195 I N 4.300 124.864 120.570 -0.010 0.000 2.312 195 I HA 0.233 4.393 4.170 -0.016 0.000 0.291 195 I C 1.373 177.460 176.117 -0.049 0.000 1.031 195 I CA -0.108 61.172 61.300 -0.034 0.000 1.293 195 I CB 0.058 38.029 38.000 -0.049 0.000 1.403 195 I HN 0.778 nan 8.210 nan 0.000 0.484 196 T N 2.297 116.813 114.554 -0.063 0.000 2.124 196 T HA 0.472 4.812 4.350 -0.016 0.000 0.184 196 T C 0.425 175.022 174.700 -0.173 0.000 0.688 196 T CA -0.185 61.849 62.100 -0.110 0.000 1.680 196 T CB 1.415 70.222 68.868 -0.102 0.000 3.188 196 T HN 0.530 nan 8.240 nan 0.000 0.398 197 T N -0.696 113.713 114.554 -0.241 0.000 2.831 197 T HA 0.350 4.690 4.350 -0.016 0.000 0.333 197 T C 0.767 175.281 174.700 -0.310 0.000 1.684 197 T CA -0.143 61.744 62.100 -0.354 0.000 1.049 197 T CB 0.883 69.290 68.868 -0.769 0.000 1.518 197 T HN 0.705 nan 8.240 nan 0.000 0.491 198 I N 1.507 121.955 120.570 -0.202 0.000 2.454 198 I HA -0.016 4.144 4.170 -0.016 0.000 0.254 198 I C 1.874 177.967 176.117 -0.041 0.000 1.156 198 I CA 1.416 62.667 61.300 -0.082 0.000 1.433 198 I CB -0.680 37.316 38.000 -0.008 0.000 1.082 198 I HN 0.759 nan 8.210 nan 0.000 0.432 199 Y N 1.308 121.614 120.300 0.010 0.000 2.616 199 Y HA 0.447 4.987 4.550 -0.016 0.000 0.296 199 Y C 2.358 178.259 175.900 0.002 0.000 1.154 199 Y CA -0.070 58.036 58.100 0.009 0.000 1.325 199 Y CB -1.155 37.313 38.460 0.014 0.000 1.007 199 Y HN 0.107 nan 8.280 nan 0.000 0.542 200 A N 0.951 123.712 122.820 -0.100 0.000 1.972 200 A HA -0.209 4.101 4.320 -0.016 0.000 0.219 200 A C 2.240 179.831 177.584 0.012 0.000 1.169 200 A CA 1.779 53.791 52.037 -0.042 0.000 0.635 200 A CB -0.618 18.313 19.000 -0.115 0.000 0.810 200 A HN 0.599 nan 8.150 nan 0.000 0.446 201 E N -0.635 119.571 120.200 0.010 0.000 2.122 201 E HA -0.101 4.239 4.350 -0.016 0.000 0.190 201 E C 1.952 178.575 176.600 0.039 0.000 0.977 201 E CA 1.540 57.951 56.400 0.018 0.000 0.820 201 E CB 0.024 29.730 29.700 0.010 0.000 0.770 201 E HN 0.672 nan 8.360 nan 0.000 0.462 202 T N -2.728 111.863 114.554 0.062 0.000 3.037 202 T HA 0.388 4.728 4.350 -0.016 0.000 0.252 202 T C 1.015 175.758 174.700 0.073 0.000 1.073 202 T CA 0.187 62.325 62.100 0.064 0.000 1.091 202 T CB 0.356 69.267 68.868 0.073 0.000 0.935 202 T HN 0.361 nan 8.240 nan 0.000 0.488 203 G N 0.365 109.228 108.800 0.104 0.000 2.829 203 G HA2 0.175 4.125 3.960 -0.016 0.000 0.628 203 G HA3 0.175 4.125 3.960 -0.016 0.000 0.628 203 G C -0.468 174.489 174.900 0.094 0.000 1.412 203 G CA -0.311 44.849 45.100 0.101 0.000 0.864 203 G HN 1.221 nan 8.290 nan 0.000 0.544 204 S N -0.964 114.746 115.700 0.017 0.000 2.583 204 S HA 0.683 5.143 4.470 -0.016 0.000 0.294 204 S C 0.454 174.988 174.600 -0.110 0.000 1.121 204 S CA 0.746 58.915 58.200 -0.052 0.000 0.910 204 S CB 0.708 63.818 63.200 -0.149 0.000 1.102 204 S HN 2.396 nan 8.310 nan 0.000 0.451 205 G N 1.855 110.586 108.800 -0.116 0.000 2.664 205 G HA2 0.434 4.384 3.960 -0.016 0.000 0.242 205 G HA3 0.434 4.384 3.960 -0.016 0.000 0.242 205 G C 0.248 175.028 174.900 -0.201 0.000 1.225 205 G CA 0.360 45.273 45.100 -0.313 0.000 0.849 205 G HN 1.248 nan 8.290 nan 0.000 0.581 206 F N -2.101 117.815 119.950 -0.058 0.000 2.705 206 F HA -0.283 4.235 4.527 -0.016 0.000 0.413 206 F C 1.474 177.212 175.800 -0.103 0.000 0.588 206 F CA 1.320 59.283 58.000 -0.062 0.000 1.187 206 F CB -1.576 37.387 39.000 -0.060 0.000 1.737 206 F HN 0.712 nan 8.300 nan 0.000 0.285 207 V N -3.708 116.156 119.914 -0.083 0.000 2.792 207 V HA 0.411 4.522 4.120 -0.016 0.000 0.360 207 V C 0.794 176.779 176.094 -0.183 0.000 1.306 207 V CA -0.093 62.089 62.300 -0.197 0.000 1.245 207 V CB -0.117 31.373 31.823 -0.556 0.000 1.382 207 V HN 0.068 nan 8.190 nan 0.000 0.636 208 V N 1.241 121.092 119.914 -0.104 0.000 2.261 208 V HA -0.067 4.044 4.120 -0.016 0.000 0.246 208 V C 0.445 176.373 176.094 -0.277 0.000 1.047 208 V CA 2.903 65.162 62.300 -0.068 0.000 1.015 208 V CB -1.344 30.543 31.823 0.106 0.000 0.642 208 V HN 0.562 nan 8.190 nan 0.000 0.446 209 P HA -0.134 nan 4.420 nan 0.000 0.218 209 P C 2.038 179.017 177.300 -0.536 0.000 1.149 209 P CA 2.034 64.389 63.100 -1.242 0.000 0.817 209 P CB -0.088 30.811 31.700 -1.334 0.000 0.785 210 S N -0.249 115.291 115.700 -0.267 0.000 2.355 210 S HA -0.100 4.360 4.470 -0.016 0.000 0.222 210 S C 2.080 176.740 174.600 0.101 0.000 1.031 210 S CA 1.309 59.474 58.200 -0.058 0.000 0.993 210 S CB -1.071 62.165 63.200 0.060 0.000 0.859 210 S HN 0.095 nan 8.310 nan 0.000 0.453 211 A N 1.089 124.019 122.820 0.184 0.000 1.883 211 A HA -0.073 4.237 4.320 -0.016 0.000 0.217 211 A C 2.448 180.085 177.584 0.088 0.000 1.186 211 A CA 2.369 54.563 52.037 0.262 0.000 0.624 211 A CB -1.334 17.793 19.000 0.211 0.000 0.822 211 A HN 0.617 nan 8.150 nan 0.000 0.444 212 S N -0.025 115.684 115.700 0.016 0.000 2.356 212 S HA -0.042 4.418 4.470 -0.016 0.000 0.223 212 S C 2.308 176.908 174.600 0.000 0.000 1.032 212 S CA 1.297 59.520 58.200 0.038 0.000 1.005 212 S CB -0.561 62.710 63.200 0.120 0.000 0.867 212 S HN 0.830 nan 8.310 nan 0.000 0.449 213 A N 1.869 124.649 122.820 -0.065 0.000 1.930 213 A HA -0.062 4.248 4.320 -0.016 0.000 0.217 213 A C 2.070 179.620 177.584 -0.056 0.000 1.175 213 A CA 1.087 53.082 52.037 -0.070 0.000 0.627 213 A CB -0.286 18.642 19.000 -0.120 0.000 0.815 213 A HN 0.233 nan 8.150 nan 0.000 0.443 214 K N -0.005 120.365 120.400 -0.049 0.000 2.097 214 K HA -0.016 4.294 4.320 -0.016 0.000 0.205 214 K C 2.270 178.841 176.600 -0.049 0.000 1.050 214 K CA 1.204 57.454 56.287 -0.062 0.000 0.938 214 K CB -0.673 31.765 32.500 -0.103 0.000 0.718 214 K HN 0.440 nan 8.250 nan 0.000 0.442 215 A N 1.280 124.086 122.820 -0.023 0.000 1.883 215 A HA -0.104 4.207 4.320 -0.016 0.000 0.217 215 A C 2.501 180.068 177.584 -0.027 0.000 1.186 215 A CA 2.143 54.171 52.037 -0.015 0.000 0.624 215 A CB -1.214 17.793 19.000 0.012 0.000 0.822 215 A HN 0.379 nan 8.150 nan 0.000 0.444 216 G N -0.537 108.247 108.800 -0.027 0.000 2.469 216 G HA2 -0.183 3.767 3.960 -0.016 0.000 0.219 216 G HA3 -0.183 3.767 3.960 -0.016 0.000 0.219 216 G C 1.531 176.394 174.900 -0.062 0.000 1.150 216 G CA 1.334 46.409 45.100 -0.042 0.000 0.763 216 G HN 0.337 nan 8.290 nan 0.000 0.561 217 V N 0.864 120.743 119.914 -0.058 0.000 2.343 217 V HA -0.185 3.925 4.120 -0.016 0.000 0.247 217 V C 2.762 178.825 176.094 -0.052 0.000 1.051 217 V CA 2.270 64.537 62.300 -0.055 0.000 1.036 217 V CB -0.440 31.357 31.823 -0.043 0.000 0.654 217 V HN 0.512 nan 8.190 nan 0.000 0.451 218 E N 0.546 120.718 120.200 -0.047 0.000 2.051 218 E HA -0.058 4.283 4.350 -0.016 0.000 0.192 218 E C 1.403 177.964 176.600 -0.064 0.000 0.991 218 E CA 0.941 57.316 56.400 -0.043 0.000 0.799 218 E CB -0.252 29.426 29.700 -0.036 0.000 0.748 218 E HN 0.629 nan 8.360 nan 0.000 0.449 222 K N 1.832 122.133 120.400 -0.165 0.000 2.097 222 K HA 0.135 4.445 4.320 -0.016 0.000 0.205 222 K C 1.844 178.316 176.600 -0.215 0.000 1.050 222 K CA 1.497 57.698 56.287 -0.144 0.000 0.938 222 K CB -0.155 32.285 32.500 -0.099 0.000 0.718 222 K HN 0.182 nan 8.250 nan 0.000 0.442 223 S N 1.385 116.920 115.700 -0.276 0.000 2.368 223 S HA -0.061 4.399 4.470 -0.016 0.000 0.225 223 S C 1.878 176.194 174.600 -0.473 0.000 1.030 223 S CA 1.078 59.085 58.200 -0.321 0.000 0.999 223 S CB -0.109 62.901 63.200 -0.318 0.000 0.844 223 S HN 0.192 nan 8.310 nan 0.000 0.459 224 L N 0.796 121.579 121.223 -0.733 0.000 2.209 224 L HA 0.092 4.422 4.340 -0.016 0.000 0.207 224 L C 2.708 179.182 176.870 -0.660 0.000 1.094 224 L CA 0.692 54.868 54.840 -1.106 0.000 0.790 224 L CB -0.645 40.214 42.059 -2.001 0.000 0.932 224 L HN 0.277 nan 8.230 nan 0.000 0.447 225 A N 0.658 123.245 122.820 -0.389 0.000 1.917 225 A HA -0.265 4.045 4.320 -0.016 0.000 0.219 225 A C 2.520 180.086 177.584 -0.030 0.000 1.182 225 A CA 2.142 54.184 52.037 0.008 0.000 0.633 225 A CB -0.642 18.371 19.000 0.021 0.000 0.819 225 A HN 0.411 nan 8.150 nan 0.000 0.448 226 A N -0.941 121.806 122.820 -0.122 0.000 1.854 226 A HA -0.123 4.187 4.320 -0.016 0.000 0.214 226 A C 2.059 179.606 177.584 -0.062 0.000 1.192 226 A CA 1.605 53.588 52.037 -0.089 0.000 0.611 226 A CB -0.560 18.373 19.000 -0.112 0.000 0.832 226 A HN 0.595 nan 8.150 nan 0.000 0.442 227 E N -1.763 118.351 120.200 -0.145 0.000 2.106 227 E HA -0.178 4.162 4.350 -0.016 0.000 0.192 227 E C 0.654 177.414 176.600 0.268 0.000 0.984 227 E CA 0.996 57.358 56.400 -0.064 0.000 0.806 227 E CB -0.046 29.462 29.700 -0.319 0.000 0.750 227 E HN 0.788 nan 8.360 nan 0.000 0.458 228 W N -0.207 121.122 121.300 0.048 0.000 2.926 228 W HA 0.357 5.010 4.660 -0.012 0.000 0.419 228 W C 1.411 178.032 176.519 0.169 0.000 0.993 228 W CA -0.268 57.199 57.345 0.203 0.000 2.025 228 W CB -0.184 29.457 29.460 0.303 0.000 1.152 228 W HN 0.066 nan 8.180 nan 0.000 0.659 229 G N 1.473 110.426 108.800 0.256 0.000 2.418 229 G HA2 -0.283 3.667 3.960 -0.016 0.000 0.217 229 G HA3 -0.283 3.667 3.960 -0.016 0.000 0.217 229 G C 1.648 176.595 174.900 0.079 0.000 1.158 229 G CA 1.193 46.385 45.100 0.153 0.000 0.771 229 G HN 0.352 nan 8.290 nan 0.000 0.545 230 K N -0.496 119.883 120.400 -0.035 0.000 2.360 230 K HA -0.058 4.252 4.320 -0.016 0.000 0.201 230 K C 1.428 177.904 176.600 -0.207 0.000 1.046 230 K CA 0.985 57.169 56.287 -0.172 0.000 0.945 230 K CB -0.370 31.942 32.500 -0.314 0.000 0.750 230 K HN 0.500 nan 8.250 nan 0.000 0.464 231 Y N 1.158 121.492 120.300 0.056 0.000 2.457 231 Y HA 0.181 4.722 4.550 -0.015 0.000 0.263 231 Y C 1.146 177.061 175.900 0.025 0.000 1.164 231 Y CA -0.139 57.957 58.100 -0.007 0.000 1.274 231 Y CB 0.947 39.338 38.460 -0.115 0.000 1.097 231 Y HN 0.381 nan 8.280 nan 0.000 0.523 235 F N 1.390 121.389 119.950 0.081 0.000 2.539 235 F HA 0.540 5.060 4.527 -0.011 0.000 0.328 235 F C -0.288 175.533 175.800 0.034 0.000 1.148 235 F CA -0.552 57.493 58.000 0.074 0.000 0.940 235 F CB 2.220 41.203 39.000 -0.029 0.000 1.194 235 F HN 0.430 nan 8.300 nan 0.000 0.438 236 N N 1.480 120.286 118.700 0.176 0.000 2.469 236 N HA 0.758 5.488 4.740 -0.016 0.000 0.286 236 N C -1.605 173.961 175.510 0.093 0.000 1.275 236 N CA -0.629 52.483 53.050 0.104 0.000 0.790 236 N CB 2.873 41.393 38.487 0.056 0.000 1.446 236 N HN 0.209 nan 8.380 nan 0.000 0.501 237 V N 1.289 121.240 119.914 0.061 0.000 2.760 237 V HA 0.525 4.635 4.120 -0.016 0.000 0.309 237 V C -0.407 175.707 176.094 0.034 0.000 1.077 237 V CA -0.671 61.654 62.300 0.043 0.000 0.910 237 V CB 2.104 33.944 31.823 0.028 0.000 1.008 237 V HN 0.495 nan 8.190 nan 0.000 0.424 238 I N 3.488 124.070 120.570 0.020 0.000 2.377 238 I HA 0.456 4.616 4.170 -0.016 0.000 0.293 238 I C -0.158 175.967 176.117 0.013 0.000 0.987 238 I CA -0.362 60.953 61.300 0.025 0.000 1.185 238 I CB 1.769 39.765 38.000 -0.006 0.000 1.341 238 I HN 0.590 nan 8.210 nan 0.000 0.455 239 Q N 7.491 127.310 119.800 0.032 0.000 2.462 239 Q HA 0.350 4.680 4.340 -0.016 0.000 0.247 239 Q C -2.461 173.570 176.000 0.051 0.000 1.044 239 Q CA -1.916 53.886 55.803 -0.000 0.000 0.803 239 Q CB 1.214 29.939 28.738 -0.020 0.000 1.190 239 Q HN 0.287 nan 8.270 nan 0.000 0.507 240 P HA 0.110 nan 4.420 nan 0.000 0.277 240 P C 0.055 177.391 177.300 0.061 0.000 1.240 240 P CA 0.015 63.206 63.100 0.151 0.000 0.798 240 P CB 1.192 32.992 31.700 0.167 0.000 0.979 241 G N 2.041 110.873 108.800 0.053 0.000 2.531 241 G HA2 0.427 4.377 3.960 -0.016 0.000 0.253 241 G HA3 0.427 4.377 3.960 -0.016 0.000 0.253 241 G C -2.295 172.628 174.900 0.038 0.000 1.439 241 G CA -1.222 43.888 45.100 0.016 0.000 1.056 241 G HN 0.405 nan 8.290 nan 0.000 0.555 242 P HA 0.317 nan 4.420 nan 0.000 0.281 242 P C -0.842 176.480 177.300 0.037 0.000 1.286 242 P CA 0.011 63.132 63.100 0.034 0.000 0.772 242 P CB 0.903 32.617 31.700 0.023 0.000 0.862 243 I N 3.272 123.880 120.570 0.065 0.000 2.331 243 I HA 0.221 4.381 4.170 -0.016 0.000 0.292 243 I C 1.156 177.305 176.117 0.053 0.000 0.998 243 I CA -0.715 60.635 61.300 0.084 0.000 1.267 243 I CB 1.091 39.165 38.000 0.123 0.000 1.386 243 I HN 0.158 nan 8.210 nan 0.000 0.476 244 K N 4.924 125.352 120.400 0.047 0.000 2.361 244 K HA 0.160 4.470 4.320 -0.016 0.000 0.283 244 K C -0.177 176.442 176.600 0.032 0.000 1.078 244 K CA 0.465 56.772 56.287 0.034 0.000 1.041 244 K CB 0.239 32.757 32.500 0.030 0.000 0.932 244 K HN 0.761 nan 8.250 nan 0.000 0.462 264 G N 1.011 109.817 108.800 0.010 0.000 2.559 264 G HA2 -0.134 3.817 3.960 -0.016 0.000 0.216 264 G HA3 -0.134 3.817 3.960 -0.016 0.000 0.216 264 G C 1.321 176.228 174.900 0.013 0.000 1.126 264 G CA 0.492 45.600 45.100 0.014 0.000 0.778 264 G HN 0.212 nan 8.290 nan 0.000 0.543 265 R N -0.614 119.890 120.500 0.007 0.000 2.468 265 R HA 0.371 4.701 4.340 -0.016 0.000 0.280 265 R C -0.301 175.995 176.300 -0.007 0.000 0.963 265 R CA -0.139 55.964 56.100 0.005 0.000 1.083 265 R CB 0.421 30.726 30.300 0.007 0.000 1.200 265 R HN 0.266 nan 8.270 nan 0.000 0.541 266 I N 0.873 121.434 120.570 -0.014 0.000 2.405 266 I HA 0.259 4.419 4.170 -0.016 0.000 0.280 266 I C -1.840 174.251 176.117 -0.044 0.000 1.027 266 I CA -2.496 58.778 61.300 -0.043 0.000 1.161 266 I CB 2.021 39.988 38.000 -0.055 0.000 1.300 266 I HN -0.228 nan 8.210 nan 0.000 0.463 267 P HA -0.180 nan 4.420 nan 0.000 0.217 267 P C 1.228 178.477 177.300 -0.085 0.000 1.148 267 P CA 1.510 64.580 63.100 -0.050 0.000 0.834 267 P CB 0.129 31.777 31.700 -0.087 0.000 0.783 268 C N -2.503 116.651 119.300 -0.244 0.000 2.539 268 C HA 0.330 4.780 4.460 -0.016 0.000 0.271 268 C C 1.902 176.922 174.990 0.048 0.000 1.412 268 C CA 0.674 59.489 59.018 -0.340 0.000 1.729 268 C CB -1.814 25.580 27.740 -0.577 0.000 1.739 268 C HN 0.461 nan 8.230 nan 0.000 0.570 269 G N 1.624 110.447 108.800 0.038 0.000 2.168 269 G HA2 -0.266 3.684 3.960 -0.016 0.000 0.257 269 G HA3 -0.266 3.684 3.960 -0.016 0.000 0.257 269 G C 0.022 174.952 174.900 0.050 0.000 0.997 269 G CA 0.772 45.915 45.100 0.072 0.000 0.708 269 G HN 0.789 nan 8.290 nan 0.000 0.520 270 R N -1.930 118.581 120.500 0.018 0.000 2.733 270 R HA 0.768 5.098 4.340 -0.016 0.000 0.272 270 R C -0.334 175.956 176.300 -0.018 0.000 1.029 270 R CA -1.330 54.777 56.100 0.011 0.000 0.888 270 R CB 0.701 31.019 30.300 0.030 0.000 1.251 270 R HN 0.113 nan 8.270 nan 0.000 0.464 271 L N 0.806 122.024 121.223 -0.008 0.000 2.466 271 L HA 0.467 4.797 4.340 -0.016 0.000 0.257 271 L C 1.067 177.925 176.870 -0.021 0.000 1.189 271 L CA -0.263 54.568 54.840 -0.015 0.000 0.813 271 L CB 0.796 42.859 42.059 0.006 0.000 1.118 271 L HN 0.923 nan 8.230 nan 0.000 0.471 272 G N -0.051 108.731 108.800 -0.029 0.000 2.599 272 G HA2 0.443 4.393 3.960 -0.016 0.000 0.264 272 G HA3 0.443 4.393 3.960 -0.016 0.000 0.264 272 G C -0.275 174.687 174.900 0.104 0.000 1.200 272 G CA -0.186 44.917 45.100 0.004 0.000 0.896 272 G HN 0.645 nan 8.290 nan 0.000 0.536 273 T N -2.554 112.104 114.554 0.173 0.000 2.912 273 T HA 0.372 4.712 4.350 -0.016 0.000 0.288 273 T C 1.209 176.000 174.700 0.152 0.000 1.030 273 T CA -0.579 61.603 62.100 0.136 0.000 1.020 273 T CB 1.697 70.622 68.868 0.096 0.000 1.056 273 T HN 0.182 nan 8.240 nan 0.000 0.480 274 V N 1.626 121.587 119.914 0.078 0.000 2.380 274 V HA -0.154 3.957 4.120 -0.016 0.000 0.251 274 V C 2.577 178.671 176.094 0.000 0.000 1.063 274 V CA 2.177 64.493 62.300 0.027 0.000 1.055 274 V CB -0.922 30.906 31.823 0.008 0.000 0.657 274 V HN 0.935 nan 8.190 nan 0.000 0.455 275 E N -0.299 119.916 120.200 0.025 0.000 2.107 275 E HA -0.160 4.180 4.350 -0.016 0.000 0.191 275 E C 2.215 178.827 176.600 0.019 0.000 0.982 275 E CA 1.031 57.441 56.400 0.015 0.000 0.809 275 E CB -0.175 29.541 29.700 0.028 0.000 0.756 275 E HN 0.648 nan 8.360 nan 0.000 0.459 276 E N 0.181 120.428 120.200 0.078 0.000 2.051 276 E HA -0.196 4.144 4.350 -0.016 0.000 0.192 276 E C 2.024 178.560 176.600 -0.107 0.000 0.991 276 E CA 0.876 57.356 56.400 0.134 0.000 0.799 276 E CB -0.100 29.829 29.700 0.382 0.000 0.748 276 E HN 0.122 nan 8.360 nan 0.000 0.449 277 L N 0.846 121.871 121.223 -0.330 0.000 2.017 277 L HA -0.130 4.200 4.340 -0.016 0.000 0.208 277 L C 2.225 178.866 176.870 -0.383 0.000 1.073 277 L CA 2.010 56.372 54.840 -0.798 0.000 0.745 277 L CB -0.499 41.208 42.059 -0.587 0.000 0.894 277 L HN 0.044 nan 8.230 nan 0.000 0.432 278 A N -0.372 122.331 122.820 -0.194 0.000 1.940 278 A HA -0.253 4.057 4.320 -0.016 0.000 0.219 278 A C 2.140 179.682 177.584 -0.071 0.000 1.176 278 A CA 1.936 53.902 52.037 -0.118 0.000 0.631 278 A CB -0.899 18.056 19.000 -0.076 0.000 0.814 278 A HN 0.619 nan 8.150 nan 0.000 0.446 279 N N -0.300 118.372 118.700 -0.047 0.000 2.104 279 N HA -0.160 4.570 4.740 -0.016 0.000 0.190 279 N C 1.633 177.177 175.510 0.056 0.000 1.024 279 N CA 1.664 54.727 53.050 0.022 0.000 0.853 279 N CB -0.500 38.002 38.487 0.026 0.000 1.008 279 N HN 0.471 nan 8.380 nan 0.000 0.424 280 L N 0.887 122.092 121.223 -0.031 0.000 2.056 280 L HA 0.042 4.372 4.340 -0.016 0.000 0.207 280 L C 2.083 179.003 176.870 0.083 0.000 1.078 280 L CA 1.692 56.554 54.840 0.035 0.000 0.749 280 L CB -1.013 40.977 42.059 -0.115 0.000 0.901 280 L HN 0.103 nan 8.230 nan 0.000 0.433 281 A N -0.079 122.722 122.820 -0.033 0.000 1.883 281 A HA -0.150 4.160 4.320 -0.016 0.000 0.217 281 A C 2.488 180.087 177.584 0.025 0.000 1.186 281 A CA 2.198 54.218 52.037 -0.028 0.000 0.624 281 A CB -1.359 17.586 19.000 -0.091 0.000 0.822 281 A HN 0.617 nan 8.150 nan 0.000 0.444 282 A N -1.014 121.839 122.820 0.055 0.000 1.883 282 A HA -0.082 4.229 4.320 -0.016 0.000 0.217 282 A C 2.060 179.849 177.584 0.341 0.000 1.186 282 A CA 1.799 53.927 52.037 0.152 0.000 0.624 282 A CB -0.844 18.269 19.000 0.190 0.000 0.822 282 A HN 0.810 nan 8.150 nan 0.000 0.444 283 F N 0.622 120.671 119.950 0.166 0.000 2.065 283 F HA -0.206 4.312 4.527 -0.016 0.000 0.298 283 F C 1.868 177.768 175.800 0.168 0.000 1.112 283 F CA 1.986 60.086 58.000 0.166 0.000 1.212 283 F CB -0.511 38.544 39.000 0.093 0.000 0.975 283 F HN 0.146 nan 8.300 nan 0.000 0.476 284 L N -0.751 120.390 121.223 -0.137 0.000 2.141 284 L HA -0.240 4.090 4.340 -0.016 0.000 0.209 284 L C 2.239 179.025 176.870 -0.140 0.000 1.094 284 L CA 1.080 55.765 54.840 -0.258 0.000 0.763 284 L CB -0.631 41.397 42.059 -0.051 0.000 0.908 284 L HN 0.281 nan 8.230 nan 0.000 0.437 285 C N -0.998 118.294 119.300 -0.013 0.000 2.618 285 C HA 0.082 4.532 4.460 -0.016 0.000 0.264 285 C C 1.790 176.892 174.990 0.187 0.000 1.334 285 C CA -0.401 58.643 59.018 0.044 0.000 1.731 285 C CB -1.256 26.483 27.740 -0.002 0.000 1.852 285 C HN 0.535 nan 8.230 nan 0.000 0.566 286 S N 1.074 116.894 115.700 0.200 0.000 2.614 286 S HA 0.136 4.596 4.470 -0.016 0.000 0.265 286 S C 0.565 175.134 174.600 -0.052 0.000 1.303 286 S CA -0.016 58.256 58.200 0.121 0.000 1.000 286 S CB 0.608 63.920 63.200 0.187 0.000 0.935 286 S HN 0.340 nan 8.310 nan 0.000 0.551 287 D N 0.185 120.468 120.400 -0.196 0.000 2.269 287 D HA -0.017 4.613 4.640 -0.016 0.000 0.208 287 D C 1.260 177.437 176.300 -0.205 0.000 0.963 287 D CA 1.006 54.872 54.000 -0.223 0.000 0.864 287 D CB -0.343 40.264 40.800 -0.321 0.000 0.936 287 D HN 0.706 nan 8.370 nan 0.000 0.505 288 Y N 0.891 121.166 120.300 -0.041 0.000 2.384 288 Y HA -0.055 4.485 4.550 -0.017 0.000 0.289 288 Y C 2.061 177.955 175.900 -0.011 0.000 1.152 288 Y CA 0.801 58.918 58.100 0.028 0.000 1.258 288 Y CB -0.231 38.315 38.460 0.143 0.000 0.979 288 Y HN -0.072 nan 8.280 nan 0.000 0.549 289 A N -0.837 121.954 122.820 -0.048 0.000 2.574 289 A HA 0.203 4.513 4.320 -0.016 0.000 0.283 289 A C 1.826 179.394 177.584 -0.026 0.000 1.270 289 A CA 0.365 52.297 52.037 -0.174 0.000 0.945 289 A CB -0.646 18.010 19.000 -0.574 0.000 1.127 289 A HN 0.311 nan 8.150 nan 0.000 0.522 290 S N -1.879 113.846 115.700 0.041 0.000 2.442 290 S HA -0.184 4.276 4.470 -0.016 0.000 0.236 290 S C 1.175 175.890 174.600 0.193 0.000 1.007 290 S CA 0.956 59.205 58.200 0.082 0.000 0.965 290 S CB -0.458 62.782 63.200 0.066 0.000 0.773 290 S HN 0.724 nan 8.310 nan 0.000 0.504 291 W N 1.921 123.225 121.300 0.006 0.000 3.316 291 W HA 0.514 5.168 4.660 -0.010 0.000 0.327 291 W C -0.413 176.125 176.519 0.031 0.000 1.232 291 W CA -1.387 55.973 57.345 0.026 0.000 1.805 291 W CB 0.037 29.519 29.460 0.036 0.000 1.090 291 W HN 0.106 nan 8.180 nan 0.000 0.654 292 I N 3.118 123.720 120.570 0.054 0.000 2.301 292 I HA 0.145 4.306 4.170 -0.016 0.000 0.292 292 I C -0.232 175.850 176.117 -0.058 0.000 1.046 292 I CA -0.249 61.037 61.300 -0.023 0.000 1.282 292 I CB 0.370 38.370 38.000 -0.001 0.000 1.409 292 I HN -0.174 nan 8.210 nan 0.000 0.484 293 N N 4.371 123.007 118.700 -0.106 0.000 2.503 293 N HA 0.419 5.149 4.740 -0.016 0.000 0.287 293 N C 0.079 175.558 175.510 -0.053 0.000 1.096 293 N CA 0.350 53.364 53.050 -0.060 0.000 0.936 293 N CB 1.928 40.362 38.487 -0.088 0.000 1.570 293 N HN 0.725 nan 8.380 nan 0.000 0.504 294 G N 1.155 109.964 108.800 0.015 0.000 2.141 294 G HA2 -0.041 3.910 3.960 -0.016 0.000 0.242 294 G HA3 -0.041 3.910 3.960 -0.016 0.000 0.242 294 G C 0.215 175.111 174.900 -0.007 0.000 0.982 294 G CA 0.258 45.358 45.100 -0.001 0.000 0.662 294 G HN 0.953 nan 8.290 nan 0.000 0.527 295 A N -0.762 122.062 122.820 0.006 0.000 2.286 295 A HA 0.827 5.137 4.320 -0.016 0.000 0.286 295 A C 0.093 177.695 177.584 0.030 0.000 1.097 295 A CA 0.077 52.123 52.037 0.015 0.000 0.821 295 A CB 1.589 20.605 19.000 0.027 0.000 1.076 295 A HN 1.219 nan 8.150 nan 0.000 0.490 296 V N 2.615 122.547 119.914 0.030 0.000 2.447 296 V HA 0.331 4.441 4.120 -0.016 0.000 0.292 296 V C -0.674 175.447 176.094 0.045 0.000 1.021 296 V CA -0.003 62.316 62.300 0.031 0.000 0.850 296 V CB 1.061 32.893 31.823 0.015 0.000 1.005 296 V HN 0.686 nan 8.190 nan 0.000 0.426 297 I N 4.486 125.092 120.570 0.060 0.000 2.355 297 I HA 0.417 4.578 4.170 -0.016 0.000 0.288 297 I C 0.293 176.465 176.117 0.092 0.000 0.999 297 I CA -0.708 60.642 61.300 0.084 0.000 1.163 297 I CB 1.488 39.557 38.000 0.114 0.000 1.316 297 I HN 0.445 nan 8.210 nan 0.000 0.454 298 K N 5.875 126.323 120.400 0.079 0.000 2.383 298 K HA 0.159 4.469 4.320 -0.016 0.000 0.286 298 K C -0.790 175.895 176.600 0.140 0.000 1.051 298 K CA 0.039 56.373 56.287 0.079 0.000 0.974 298 K CB 0.826 33.345 32.500 0.031 0.000 0.968 298 K HN 0.410 nan 8.250 nan 0.000 0.475 299 F N 5.321 125.263 119.950 -0.013 0.000 2.363 299 F HA 0.139 4.656 4.527 -0.017 0.000 0.366 299 F C -0.196 175.589 175.800 -0.024 0.000 1.083 299 F CA -0.666 57.325 58.000 -0.014 0.000 1.176 299 F CB 0.326 39.323 39.000 -0.004 0.000 1.432 299 F HN 0.553 nan 8.300 nan 0.000 0.482 300 D N 1.679 121.895 120.400 -0.306 0.000 2.523 300 D HA 0.140 4.770 4.640 -0.016 0.000 0.269 300 D C 1.332 177.476 176.300 -0.261 0.000 1.374 300 D CA 0.386 54.250 54.000 -0.227 0.000 0.820 300 D CB -0.251 40.496 40.800 -0.087 0.000 1.211 300 D HN 0.650 nan 8.370 nan 0.000 0.502 301 G N 0.639 109.220 108.800 -0.366 0.000 2.212 301 G HA2 -0.078 3.872 3.960 -0.016 0.000 0.267 301 G HA3 -0.078 3.872 3.960 -0.016 0.000 0.267 301 G C 1.312 176.055 174.900 -0.263 0.000 1.002 301 G CA 0.991 45.889 45.100 -0.338 0.000 0.729 301 G HN 1.509 nan 8.290 nan 0.000 0.517 302 G N -0.919 107.766 108.800 -0.192 0.000 2.157 302 G HA2 -0.301 3.650 3.960 -0.016 0.000 0.248 302 G HA3 -0.301 3.650 3.960 -0.016 0.000 0.248 302 G C 0.849 175.701 174.900 -0.080 0.000 0.979 302 G CA 1.362 46.386 45.100 -0.127 0.000 0.650 302 G HN 1.183 nan 8.290 nan 0.000 0.529 303 E N 0.084 120.236 120.200 -0.080 0.000 2.070 303 E HA -0.239 4.101 4.350 -0.016 0.000 0.197 303 E C 2.030 178.622 176.600 -0.013 0.000 1.004 303 E CA 1.925 58.301 56.400 -0.040 0.000 0.805 303 E CB -0.109 29.572 29.700 -0.032 0.000 0.744 303 E HN 0.521 nan 8.360 nan 0.000 0.451 304 E N 0.050 120.243 120.200 -0.011 0.000 2.031 304 E HA -0.174 4.166 4.350 -0.016 0.000 0.193 304 E C 2.156 178.762 176.600 0.010 0.000 0.994 304 E CA 1.887 58.292 56.400 0.008 0.000 0.800 304 E CB -0.265 29.442 29.700 0.011 0.000 0.752 304 E HN 0.327 nan 8.360 nan 0.000 0.447 305 V N -0.472 119.442 119.914 0.001 0.000 2.407 305 V HA -0.177 3.933 4.120 -0.016 0.000 0.248 305 V C 2.424 178.528 176.094 0.017 0.000 1.055 305 V CA 1.766 64.071 62.300 0.009 0.000 1.049 305 V CB -0.860 30.965 31.823 0.003 0.000 0.662 305 V HN 0.287 nan 8.190 nan 0.000 0.455 306 L N 1.158 122.386 121.223 0.009 0.000 1.976 306 L HA -0.091 4.239 4.340 -0.016 0.000 0.209 306 L C 2.506 179.391 176.870 0.025 0.000 1.071 306 L CA 2.715 57.566 54.840 0.018 0.000 0.746 306 L CB -0.384 41.680 42.059 0.008 0.000 0.890 306 L HN 0.526 nan 8.230 nan 0.000 0.432 307 I N -2.792 117.790 120.570 0.020 0.000 2.493 307 I HA -0.132 4.028 4.170 -0.016 0.000 0.254 307 I C 2.276 178.407 176.117 0.022 0.000 1.160 307 I CA 1.387 62.700 61.300 0.022 0.000 1.445 307 I CB -0.718 37.297 38.000 0.025 0.000 1.086 307 I HN 0.353 nan 8.210 nan 0.000 0.433 308 S N 1.001 116.717 115.700 0.026 0.000 2.496 308 S HA 0.188 4.648 4.470 -0.016 0.000 0.224 308 S C 1.410 176.028 174.600 0.031 0.000 0.996 308 S CA 0.074 58.290 58.200 0.027 0.000 0.927 308 S CB -0.801 62.416 63.200 0.029 0.000 0.774 308 S HN 0.521 nan 8.310 nan 0.000 0.524 309 G N 1.310 110.135 108.800 0.041 0.000 2.351 309 G HA2 0.308 4.258 3.960 -0.016 0.000 0.287 309 G HA3 0.308 4.258 3.960 -0.016 0.000 0.287 309 G C 0.347 175.279 174.900 0.054 0.000 1.159 309 G CA -0.451 44.689 45.100 0.066 0.000 0.929 309 G HN 0.436 nan 8.290 nan 0.000 0.435 310 E N 1.919 122.145 120.200 0.042 0.000 2.108 310 E HA -0.241 4.099 4.350 -0.016 0.000 0.203 310 E C 0.788 177.235 176.600 -0.255 0.000 1.022 310 E CA 1.486 57.815 56.400 -0.119 0.000 0.823 310 E CB -0.102 29.505 29.700 -0.154 0.000 0.744 310 E HN 0.620 nan 8.360 nan 0.000 0.456 311 F N -0.014 119.964 119.950 0.045 0.000 2.641 311 F HA 0.200 4.716 4.527 -0.017 0.000 0.302 311 F C 1.329 177.173 175.800 0.074 0.000 1.098 311 F CA -0.423 57.615 58.000 0.063 0.000 1.318 311 F CB 0.334 39.381 39.000 0.078 0.000 1.035 311 F HN -0.045 nan 8.300 nan 0.000 0.551 312 N N 0.559 119.358 118.700 0.166 0.000 2.512 312 N HA -0.120 4.611 4.740 -0.016 0.000 0.183 312 N C 1.300 176.867 175.510 0.095 0.000 1.073 312 N CA 0.980 54.105 53.050 0.127 0.000 0.911 312 N CB -0.337 38.201 38.487 0.085 0.000 0.964 312 N HN 0.406 nan 8.380 nan 0.000 0.447 313 D N -0.293 120.144 120.400 0.061 0.000 2.378 313 D HA -0.091 4.539 4.640 -0.016 0.000 0.227 313 D C 1.108 177.442 176.300 0.056 0.000 1.012 313 D CA 0.139 54.160 54.000 0.034 0.000 0.905 313 D CB -0.083 40.710 40.800 -0.012 0.000 0.895 313 D HN 0.073 nan 8.370 nan 0.000 0.532 314 L N 0.628 121.924 121.223 0.122 0.000 2.607 314 L HA 0.183 4.513 4.340 -0.016 0.000 0.228 314 L C 2.247 179.220 176.870 0.171 0.000 1.123 314 L CA 0.148 55.072 54.840 0.140 0.000 0.890 314 L CB -0.400 41.824 42.059 0.275 0.000 1.103 314 L HN 0.117 nan 8.230 nan 0.000 0.468 315 R N -0.996 119.594 120.500 0.150 0.000 2.241 315 R HA -0.109 4.221 4.340 -0.016 0.000 0.224 315 R C 1.495 177.866 176.300 0.118 0.000 1.101 315 R CA 0.967 57.157 56.100 0.150 0.000 0.995 315 R CB -0.285 30.080 30.300 0.109 0.000 0.870 315 R HN 0.153 nan 8.270 nan 0.000 0.463 316 K N 1.041 121.483 120.400 0.069 0.000 2.243 316 K HA 0.102 4.412 4.320 -0.016 0.000 0.201 316 K C 0.339 176.944 176.600 0.008 0.000 1.051 316 K CA 0.239 56.547 56.287 0.035 0.000 0.970 316 K CB 0.239 32.743 32.500 0.008 0.000 0.755 316 K HN 0.010 nan 8.250 nan 0.000 0.465 317 V N 4.030 123.920 119.914 -0.041 0.000 2.539 317 V HA -0.097 4.013 4.120 -0.016 0.000 0.300 317 V C 0.921 176.945 176.094 -0.116 0.000 1.019 317 V CA 0.430 62.598 62.300 -0.218 0.000 1.160 317 V CB -0.063 31.390 31.823 -0.617 0.000 0.901 317 V HN 0.404 nan 8.190 nan 0.000 0.481 318 T N 2.735 117.227 114.554 -0.104 0.000 2.898 318 T HA 0.159 4.499 4.350 -0.016 0.000 0.301 318 T C 1.188 175.947 174.700 0.098 0.000 1.049 318 T CA -0.440 61.670 62.100 0.016 0.000 1.095 318 T CB 0.939 69.805 68.868 -0.004 0.000 0.976 318 T HN 0.694 nan 8.240 nan 0.000 0.539 319 K N 1.067 121.576 120.400 0.182 0.000 2.077 319 K HA -0.272 4.039 4.320 -0.016 0.000 0.213 319 K C 1.710 178.420 176.600 0.183 0.000 1.051 319 K CA 2.453 58.875 56.287 0.225 0.000 0.929 319 K CB -0.301 32.280 32.500 0.135 0.000 0.715 319 K HN 0.792 nan 8.250 nan 0.000 0.451 320 E N 0.378 120.635 120.200 0.095 0.000 2.208 320 E HA -0.096 4.244 4.350 -0.016 0.000 0.193 320 E C 2.098 178.723 176.600 0.043 0.000 0.988 320 E CA 0.802 57.241 56.400 0.065 0.000 0.828 320 E CB -0.037 29.683 29.700 0.035 0.000 0.763 320 E HN 0.381 nan 8.360 nan 0.000 0.478 321 Q N -0.794 118.999 119.800 -0.012 0.000 2.167 321 Q HA -0.119 4.211 4.340 -0.016 0.000 0.202 321 Q C 1.620 177.569 176.000 -0.084 0.000 0.970 321 Q CA 1.029 56.771 55.803 -0.101 0.000 0.855 321 Q CB -0.178 28.430 28.738 -0.216 0.000 0.911 321 Q HN 0.456 nan 8.270 nan 0.000 0.438 322 W N 1.313 122.620 121.300 0.011 0.000 2.388 322 W HA -0.169 4.481 4.660 -0.017 0.000 0.294 322 W C 1.735 178.258 176.519 0.006 0.000 1.212 322 W CA 0.468 57.819 57.345 0.010 0.000 1.271 322 W CB 0.138 29.603 29.460 0.009 0.000 1.126 322 W HN 0.179 nan 8.180 nan 0.000 0.535 323 D N -0.659 119.883 120.400 0.237 0.000 2.117 323 D HA -0.158 4.472 4.640 -0.016 0.000 0.197 323 D C 1.946 178.309 176.300 0.104 0.000 0.987 323 D CA 2.048 56.133 54.000 0.141 0.000 0.829 323 D CB -0.925 39.931 40.800 0.094 0.000 0.961 323 D HN 0.133 nan 8.370 nan 0.000 0.460 324 T N 1.249 115.849 114.554 0.076 0.000 2.821 324 T HA -0.047 4.293 4.350 -0.016 0.000 0.267 324 T C 2.284 177.016 174.700 0.054 0.000 1.046 324 T CA 0.404 62.530 62.100 0.044 0.000 1.139 324 T CB -0.139 68.735 68.868 0.009 0.000 0.871 324 T HN 0.120 nan 8.240 nan 0.000 0.454 325 I N 1.086 121.701 120.570 0.075 0.000 2.361 325 I HA -0.105 4.055 4.170 -0.016 0.000 0.251 325 I C 2.319 178.519 176.117 0.139 0.000 1.133 325 I CA 1.040 62.395 61.300 0.091 0.000 1.413 325 I CB -0.176 37.864 38.000 0.068 0.000 1.073 325 I HN 0.116 nan 8.210 nan 0.000 0.424 326 E N 0.551 120.851 120.200 0.166 0.000 2.482 326 E HA -0.021 4.319 4.350 -0.016 0.000 0.196 326 E C 0.750 177.392 176.600 0.070 0.000 1.047 326 E CA 0.387 56.857 56.400 0.117 0.000 0.869 326 E CB -0.136 29.627 29.700 0.105 0.000 0.836 326 E HN 0.405 nan 8.360 nan 0.000 0.520 327 E N 0.000 120.237 120.200 0.062 0.000 2.725 327 E HA 0.000 4.340 4.350 -0.016 0.000 0.291 327 E CA 0.000 56.425 56.400 0.041 0.000 0.976 327 E CB 0.000 29.721 29.700 0.035 0.000 0.812 327 E HN 0.000 nan 8.360 nan 0.000 0.440