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 1bia_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKDNTVPLKL IALLANGEFH SGEQLGETLG MSRAAINKHI QTLRDWGVDV DATA SEQUENCE FTVPGKGYSL PEPIQLLNAK QILGQLDGGS VAVLPVIDST NQYLLDRIGE DATA SEQUENCE LKSGDACIAE YQQAGXXXXX XXXXSPFGAN LYLSMFWRLE QXPAAAIGLS DATA SEQUENCE LVIGIVMAEV LRKLGADKVR VKWPNDLYLQ DRKLAGILVE LTGXXXXAAQ DATA SEQUENCE IVIGAGINMA MXXXXXXXXX XXWITLQEAG INLDRNTLAA MLIRELRAAL DATA SEQUENCE ELFEQEGLAP YLSRWEKLDN FINRPVKLII GDKEIFGISR GIDKQGALLL DATA SEQUENCE EQDGIIKPWM GGEISLR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.333 176.300 0.055 0.000 1.140 1 M CA 0.000 55.332 55.300 0.054 0.000 0.988 1 M CB 0.000 32.645 32.600 0.074 0.000 1.302 2 K N 1.784 122.221 120.400 0.063 0.000 2.414 2 K HA 0.217 4.537 4.320 0.000 0.000 0.272 2 K C -0.733 175.913 176.600 0.076 0.000 0.993 2 K CA 0.413 56.744 56.287 0.073 0.000 0.964 2 K CB 0.141 32.696 32.500 0.092 0.000 0.925 2 K HN 0.639 nan 8.250 nan 0.000 0.487 3 D N 1.115 121.559 120.400 0.073 0.000 2.380 3 D HA 0.183 4.823 4.640 0.000 0.000 0.230 3 D C -0.572 175.782 176.300 0.090 0.000 1.154 3 D CA -0.196 53.845 54.000 0.068 0.000 0.859 3 D CB 0.176 41.005 40.800 0.048 0.000 1.045 3 D HN 0.541 nan 8.370 nan 0.000 0.495 4 N N 1.683 120.449 118.700 0.111 0.000 2.328 4 N HA 0.049 4.789 4.740 0.000 0.000 0.247 4 N C 1.022 176.600 175.510 0.114 0.000 1.165 4 N CA -0.165 52.988 53.050 0.171 0.000 0.873 4 N CB 0.826 39.493 38.487 0.301 0.000 1.125 4 N HN 0.254 nan 8.380 nan 0.000 0.513 5 T N -0.741 113.840 114.554 0.045 0.000 2.720 5 T HA -0.150 4.200 4.350 0.000 0.000 0.268 5 T C 2.036 176.707 174.700 -0.049 0.000 1.037 5 T CA 1.186 63.289 62.100 0.005 0.000 1.144 5 T CB -0.172 68.691 68.868 -0.008 0.000 0.864 5 T HN 0.028 nan 8.240 nan 0.000 0.444 6 V N 2.598 122.437 119.914 -0.125 0.000 2.244 6 V HA -0.101 4.020 4.120 0.000 0.000 0.244 6 V C -0.345 175.600 176.094 -0.248 0.000 1.042 6 V CA 1.641 63.783 62.300 -0.263 0.000 1.006 6 V CB -1.741 29.764 31.823 -0.530 0.000 0.641 6 V HN 0.357 nan 8.190 nan 0.000 0.446 7 P HA -0.180 nan 4.420 nan 0.000 0.214 7 P C 1.925 179.164 177.300 -0.101 0.000 1.163 7 P CA 1.679 64.650 63.100 -0.214 0.000 0.889 7 P CB -0.149 31.349 31.700 -0.337 0.000 0.790 8 L N -0.571 120.675 121.223 0.037 0.000 1.989 8 L HA -0.205 4.135 4.340 0.000 0.000 0.211 8 L C 2.581 179.434 176.870 -0.029 0.000 1.071 8 L CA 1.844 56.708 54.840 0.040 0.000 0.749 8 L CB -1.146 40.966 42.059 0.089 0.000 0.890 8 L HN -0.069 nan 8.230 nan 0.000 0.431 9 K N -0.176 120.196 120.400 -0.047 0.000 2.113 9 K HA -0.234 4.086 4.320 0.000 0.000 0.208 9 K C 2.089 178.636 176.600 -0.088 0.000 1.047 9 K CA 1.459 57.710 56.287 -0.060 0.000 0.928 9 K CB -0.414 32.046 32.500 -0.067 0.000 0.716 9 K HN 0.146 nan 8.250 nan 0.000 0.446 10 L N 1.276 122.421 121.223 -0.129 0.000 2.023 10 L HA -0.070 4.271 4.340 0.000 0.000 0.205 10 L C 2.185 178.952 176.870 -0.172 0.000 1.073 10 L CA 1.171 55.915 54.840 -0.161 0.000 0.745 10 L CB -0.425 41.513 42.059 -0.203 0.000 0.900 10 L HN 0.072 nan 8.230 nan 0.000 0.435 11 I N -0.334 120.136 120.570 -0.168 0.000 2.335 11 I HA -0.277 3.893 4.170 0.000 0.000 0.251 11 I C 2.331 178.375 176.117 -0.121 0.000 1.129 11 I CA 1.501 62.697 61.300 -0.173 0.000 1.402 11 I CB -0.268 37.606 38.000 -0.210 0.000 1.069 11 I HN 0.328 nan 8.210 nan 0.000 0.424 12 A N 0.541 123.312 122.820 -0.082 0.000 1.902 12 A HA -0.160 4.160 4.320 0.000 0.000 0.217 12 A C 2.291 179.830 177.584 -0.074 0.000 1.181 12 A CA 1.654 53.663 52.037 -0.047 0.000 0.623 12 A CB -0.905 18.082 19.000 -0.022 0.000 0.818 12 A HN 0.515 nan 8.150 nan 0.000 0.443 13 L N -0.636 120.520 121.223 -0.111 0.000 2.017 13 L HA -0.169 4.171 4.340 0.000 0.000 0.208 13 L C 2.506 179.186 176.870 -0.317 0.000 1.073 13 L CA 1.265 56.020 54.840 -0.142 0.000 0.745 13 L CB -0.439 41.539 42.059 -0.134 0.000 0.894 13 L HN 0.394 nan 8.230 nan 0.000 0.432 14 L N -0.800 120.190 121.223 -0.388 0.000 2.291 14 L HA -0.123 4.217 4.340 0.000 0.000 0.214 14 L C 2.804 179.531 176.870 -0.238 0.000 1.120 14 L CA 0.662 55.203 54.840 -0.497 0.000 0.799 14 L CB -0.742 41.115 42.059 -0.336 0.000 0.925 14 L HN 0.258 nan 8.230 nan 0.000 0.446 15 A N 2.050 124.791 122.820 -0.131 0.000 1.985 15 A HA -0.309 4.011 4.320 0.000 0.000 0.223 15 A C 1.782 179.359 177.584 -0.011 0.000 1.189 15 A CA 2.382 54.392 52.037 -0.046 0.000 0.658 15 A CB -1.027 17.965 19.000 -0.012 0.000 0.820 15 A HN 0.727 nan 8.150 nan 0.000 0.464 16 N N -0.708 118.000 118.700 0.013 0.000 2.635 16 N HA 0.160 4.900 4.740 0.000 0.000 0.191 16 N C 1.117 176.659 175.510 0.054 0.000 1.155 16 N CA 1.700 54.783 53.050 0.055 0.000 0.927 16 N CB -0.899 37.650 38.487 0.102 0.000 0.976 16 N HN 1.075 nan 8.380 nan 0.000 0.448 17 G N -2.533 106.282 108.800 0.026 0.000 2.189 17 G HA2 -0.348 3.612 3.960 0.000 0.000 0.267 17 G HA3 -0.348 3.612 3.960 0.000 0.000 0.267 17 G C 0.289 175.189 174.900 -0.000 0.000 0.975 17 G CA 1.043 46.141 45.100 -0.004 0.000 0.644 17 G HN 0.947 nan 8.290 nan 0.000 0.537 18 E N -0.558 119.706 120.200 0.107 0.000 3.188 18 E HA 0.785 5.135 4.350 0.000 0.000 0.262 18 E C -0.110 176.546 176.600 0.095 0.000 1.341 18 E CA -0.481 55.974 56.400 0.092 0.000 1.140 18 E CB 0.450 30.194 29.700 0.073 0.000 1.306 18 E HN 0.539 nan 8.360 nan 0.000 0.694 19 F N 0.157 120.143 119.950 0.060 0.000 2.399 19 F HA 0.566 5.093 4.527 0.000 0.000 0.334 19 F C -0.236 175.517 175.800 -0.079 0.000 1.097 19 F CA 0.174 58.236 58.000 0.104 0.000 1.076 19 F CB 1.671 40.685 39.000 0.023 0.000 1.162 19 F HN 0.457 nan 8.300 nan 0.000 0.495 20 H N -0.519 118.745 119.070 0.324 0.000 2.947 20 H HA 0.380 4.937 4.556 0.000 0.000 0.354 20 H C -0.734 174.776 175.328 0.303 0.000 1.085 20 H CA -1.305 54.885 56.048 0.236 0.000 1.253 20 H CB 1.473 31.329 29.762 0.156 0.000 1.757 20 H HN 0.432 nan 8.280 nan 0.000 0.523 21 S N 0.748 116.628 115.700 0.299 0.000 2.616 21 S HA 0.404 4.874 4.470 0.000 0.000 0.277 21 S C 1.566 176.324 174.600 0.263 0.000 1.234 21 S CA -0.198 58.129 58.200 0.212 0.000 1.028 21 S CB 1.639 64.888 63.200 0.082 0.000 0.988 21 S HN 0.827 nan 8.310 nan 0.000 0.522 22 G N 1.427 110.400 108.800 0.287 0.000 2.476 22 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 22 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 22 G C 1.009 175.995 174.900 0.143 0.000 1.164 22 G CA 1.166 46.427 45.100 0.269 0.000 0.768 22 G HN 0.785 nan 8.290 nan 0.000 0.560 23 E N 0.366 120.626 120.200 0.100 0.000 2.070 23 E HA -0.084 4.266 4.350 0.000 0.000 0.197 23 E C 2.989 179.631 176.600 0.071 0.000 1.004 23 E CA 2.057 58.497 56.400 0.066 0.000 0.805 23 E CB -0.980 28.745 29.700 0.042 0.000 0.744 23 E HN 0.572 nan 8.360 nan 0.000 0.451 24 Q N 1.013 120.866 119.800 0.089 0.000 2.030 24 Q HA -0.108 4.232 4.340 0.000 0.000 0.204 24 Q C 2.369 178.430 176.000 0.102 0.000 0.986 24 Q CA 1.959 57.818 55.803 0.093 0.000 0.843 24 Q CB -1.252 27.554 28.738 0.114 0.000 0.904 24 Q HN 0.387 nan 8.270 nan 0.000 0.420 25 L N 0.137 121.437 121.223 0.128 0.000 1.970 25 L HA -0.071 4.269 4.340 0.000 0.000 0.212 25 L C 2.912 179.815 176.870 0.055 0.000 1.071 25 L CA 1.350 56.243 54.840 0.088 0.000 0.751 25 L CB -1.082 41.022 42.059 0.074 0.000 0.889 25 L HN 0.567 nan 8.230 nan 0.000 0.432 26 G N -0.293 108.544 108.800 0.061 0.000 2.556 26 G HA2 -0.409 3.551 3.960 0.000 0.000 0.220 26 G HA3 -0.409 3.551 3.960 0.000 0.000 0.220 26 G C 1.603 176.523 174.900 0.033 0.000 1.156 26 G CA 1.773 46.900 45.100 0.045 0.000 0.766 26 G HN 0.513 nan 8.290 nan 0.000 0.583 27 E N 0.259 120.480 120.200 0.036 0.000 2.072 27 E HA -0.099 4.251 4.350 0.000 0.000 0.190 27 E C 2.568 179.183 176.600 0.024 0.000 0.982 27 E CA 2.103 58.520 56.400 0.028 0.000 0.803 27 E CB -1.518 28.199 29.700 0.028 0.000 0.755 27 E HN 0.600 nan 8.360 nan 0.000 0.453 28 T N -0.137 114.435 114.554 0.030 0.000 2.833 28 T HA -0.000 4.350 4.350 0.000 0.000 0.269 28 T C 2.038 176.743 174.700 0.009 0.000 1.054 28 T CA 1.272 63.386 62.100 0.023 0.000 1.135 28 T CB -0.146 68.742 68.868 0.033 0.000 0.869 28 T HN 0.293 nan 8.240 nan 0.000 0.466 29 L N 0.413 121.639 121.223 0.005 0.000 2.477 29 L HA 0.329 4.669 4.340 0.000 0.000 0.220 29 L C 1.555 178.421 176.870 -0.005 0.000 1.106 29 L CA 0.356 55.188 54.840 -0.012 0.000 0.851 29 L CB -0.419 41.620 42.059 -0.033 0.000 0.994 29 L HN 0.590 nan 8.230 nan 0.000 0.462 30 G N 2.004 110.809 108.800 0.007 0.000 2.417 30 G HA2 -0.246 3.714 3.960 0.000 0.000 0.291 30 G HA3 -0.246 3.714 3.960 0.000 0.000 0.291 30 G C -0.226 174.682 174.900 0.014 0.000 1.094 30 G CA 0.548 45.654 45.100 0.010 0.000 1.146 30 G HN 0.382 nan 8.290 nan 0.000 0.519 31 M N -1.973 117.640 119.600 0.021 0.000 2.853 31 M HA 0.692 5.172 4.480 0.000 0.000 0.273 31 M C -0.064 176.256 176.300 0.034 0.000 1.128 31 M CA -0.627 54.690 55.300 0.029 0.000 0.814 31 M CB 0.678 33.301 32.600 0.039 0.000 1.667 31 M HN 0.723 nan 8.290 nan 0.000 0.519 32 S N 0.197 115.916 115.700 0.032 0.000 2.559 32 S HA 0.076 4.546 4.470 0.000 0.000 0.282 32 S C 0.933 175.555 174.600 0.037 0.000 1.336 32 S CA 0.397 58.614 58.200 0.029 0.000 1.037 32 S CB 0.558 63.770 63.200 0.019 0.000 0.853 32 S HN 0.840 nan 8.310 nan 0.000 0.523 33 R N 2.363 122.886 120.500 0.039 0.000 2.307 33 R HA 0.088 4.428 4.340 0.000 0.000 0.199 33 R C 1.664 177.992 176.300 0.046 0.000 1.000 33 R CA 1.080 57.213 56.100 0.056 0.000 1.023 33 R CB -0.462 29.873 30.300 0.058 0.000 0.908 33 R HN 0.625 nan 8.270 nan 0.000 0.473 34 A N 0.613 123.445 122.820 0.020 0.000 1.935 34 A HA 0.162 4.482 4.320 0.000 0.000 0.214 34 A C 2.271 179.832 177.584 -0.038 0.000 1.178 34 A CA 0.846 52.881 52.037 -0.004 0.000 0.640 34 A CB -0.391 18.604 19.000 -0.009 0.000 0.825 34 A HN 0.452 nan 8.150 nan 0.000 0.447 35 A N 0.361 123.168 122.820 -0.022 0.000 1.858 35 A HA -0.061 4.259 4.320 0.000 0.000 0.216 35 A C 1.912 179.451 177.584 -0.076 0.000 1.190 35 A CA 1.740 53.742 52.037 -0.057 0.000 0.617 35 A CB -0.646 18.388 19.000 0.057 0.000 0.827 35 A HN 0.342 nan 8.150 nan 0.000 0.443 36 I N 1.251 121.848 120.570 0.045 0.000 2.113 36 I HA -0.298 3.872 4.170 0.000 0.000 0.242 36 I C 2.309 178.381 176.117 -0.076 0.000 1.064 36 I CA 1.520 62.834 61.300 0.025 0.000 1.320 36 I CB -1.255 36.760 38.000 0.024 0.000 1.028 36 I HN 0.479 nan 8.210 nan 0.000 0.406 37 N N 0.767 119.451 118.700 -0.027 0.000 2.094 37 N HA -0.223 4.517 4.740 0.000 0.000 0.191 37 N C 1.703 177.133 175.510 -0.133 0.000 1.023 37 N CA 1.330 54.365 53.050 -0.025 0.000 0.857 37 N CB 0.105 38.626 38.487 0.058 0.000 1.013 37 N HN 0.364 nan 8.380 nan 0.000 0.426 38 K N 0.304 120.573 120.400 -0.218 0.000 2.057 38 K HA -0.132 4.188 4.320 0.000 0.000 0.207 38 K C 1.762 178.109 176.600 -0.422 0.000 1.049 38 K CA 1.080 57.163 56.287 -0.341 0.000 0.931 38 K CB -0.847 31.402 32.500 -0.417 0.000 0.714 38 K HN 0.501 nan 8.250 nan 0.000 0.440 39 H N 0.336 119.299 119.070 -0.178 0.000 2.462 39 H HA 0.015 4.571 4.556 0.000 0.000 0.292 39 H C 2.168 177.298 175.328 -0.329 0.000 1.049 39 H CA 0.545 56.445 56.048 -0.248 0.000 1.334 39 H CB -0.140 29.490 29.762 -0.220 0.000 1.404 39 H HN 0.022 nan 8.280 nan 0.000 0.544 40 I N 1.379 121.809 120.570 -0.234 0.000 2.361 40 I HA -0.216 3.954 4.170 0.000 0.000 0.251 40 I C 2.555 178.512 176.117 -0.267 0.000 1.133 40 I CA 1.066 62.177 61.300 -0.314 0.000 1.413 40 I CB -0.238 37.533 38.000 -0.382 0.000 1.073 40 I HN 0.070 nan 8.210 nan 0.000 0.424 41 Q N -0.118 119.545 119.800 -0.228 0.000 2.124 41 Q HA -0.163 4.178 4.340 0.000 0.000 0.202 41 Q C 2.250 178.079 176.000 -0.284 0.000 0.977 41 Q CA 2.229 57.911 55.803 -0.201 0.000 0.850 41 Q CB -0.620 28.026 28.738 -0.152 0.000 0.901 41 Q HN 0.442 nan 8.270 nan 0.000 0.429 42 T N 0.966 115.289 114.554 -0.385 0.000 2.622 42 T HA -0.156 4.194 4.350 0.000 0.000 0.266 42 T C 1.743 175.893 174.700 -0.916 0.000 1.047 42 T CA 1.529 63.249 62.100 -0.634 0.000 1.159 42 T CB -0.439 68.000 68.868 -0.716 0.000 0.863 42 T HN 0.246 nan 8.240 nan 0.000 0.422 43 L N 0.487 121.221 121.223 -0.815 0.000 1.991 43 L HA -0.263 4.077 4.340 0.000 0.000 0.221 43 L C 2.944 179.587 176.870 -0.379 0.000 1.079 43 L CA 1.794 56.247 54.840 -0.646 0.000 0.778 43 L CB -0.666 41.143 42.059 -0.417 0.000 0.893 43 L HN 0.223 nan 8.230 nan 0.000 0.437 44 R N -0.116 120.217 120.500 -0.279 0.000 2.133 44 R HA -0.208 4.132 4.340 0.000 0.000 0.247 44 R C 1.801 178.034 176.300 -0.112 0.000 1.151 44 R CA 1.876 57.888 56.100 -0.148 0.000 0.971 44 R CB -0.483 29.749 30.300 -0.114 0.000 0.866 44 R HN 0.480 nan 8.270 nan 0.000 0.447 45 D N -1.077 119.203 120.400 -0.200 0.000 2.264 45 D HA -0.148 4.492 4.640 0.000 0.000 0.208 45 D C 0.974 177.345 176.300 0.119 0.000 0.966 45 D CA 0.780 54.738 54.000 -0.069 0.000 0.864 45 D CB -0.097 40.641 40.800 -0.103 0.000 0.933 45 D HN 0.296 nan 8.370 nan 0.000 0.499 46 W N 0.515 121.722 121.300 -0.155 0.000 3.400 46 W HA 0.400 5.060 4.660 0.000 0.000 0.347 46 W C 1.498 177.891 176.519 -0.210 0.000 1.218 46 W CA 0.122 57.257 57.345 -0.350 0.000 1.837 46 W CB -0.577 28.526 29.460 -0.594 0.000 1.067 46 W HN 0.076 nan 8.180 nan 0.000 0.701 47 G N -0.167 108.714 108.800 0.135 0.000 2.205 47 G HA2 -0.320 3.640 3.960 0.000 0.000 0.261 47 G HA3 -0.320 3.640 3.960 0.000 0.000 0.261 47 G C 0.294 175.252 174.900 0.097 0.000 0.980 47 G CA 0.211 45.389 45.100 0.129 0.000 0.632 47 G HN 0.017 nan 8.290 nan 0.000 0.533 48 V N 1.222 121.177 119.914 0.069 0.000 2.673 48 V HA 0.277 4.397 4.120 0.000 0.000 0.303 48 V C 0.547 176.644 176.094 0.005 0.000 1.046 48 V CA 0.390 62.710 62.300 0.034 0.000 1.126 48 V CB 1.357 33.150 31.823 -0.050 0.000 0.934 48 V HN 0.300 nan 8.190 nan 0.000 0.487 49 D N 3.291 123.698 120.400 0.012 0.000 2.441 49 D HA 0.310 4.950 4.640 0.000 0.000 0.221 49 D C -0.593 175.696 176.300 -0.018 0.000 1.156 49 D CA 0.249 54.251 54.000 0.003 0.000 0.896 49 D CB 1.231 42.038 40.800 0.013 0.000 1.028 49 D HN 0.313 nan 8.370 nan 0.000 0.509 50 V N 4.367 124.270 119.914 -0.019 0.000 2.325 50 V HA 0.602 4.722 4.120 0.000 0.000 0.280 50 V C -0.271 175.851 176.094 0.046 0.000 1.016 50 V CA -0.562 61.730 62.300 -0.013 0.000 0.818 50 V CB -0.046 31.745 31.823 -0.054 0.000 1.019 50 V HN 0.314 nan 8.190 nan 0.000 0.434 51 F N 3.403 123.373 119.950 0.033 0.000 2.459 51 F HA 0.714 5.241 4.527 0.000 0.000 0.346 51 F C 0.648 176.538 175.800 0.149 0.000 1.128 51 F CA -0.056 57.986 58.000 0.070 0.000 1.268 51 F CB 0.520 39.546 39.000 0.044 0.000 1.161 51 F HN 0.622 nan 8.300 nan 0.000 0.583 52 T N 2.328 116.966 114.554 0.140 0.000 2.824 52 T HA 0.552 4.902 4.350 0.000 0.000 0.282 52 T C -0.808 173.938 174.700 0.077 0.000 0.993 52 T CA -0.543 61.617 62.100 0.102 0.000 0.967 52 T CB 1.244 70.129 68.868 0.027 0.000 0.960 52 T HN 1.470 nan 8.240 nan 0.000 0.441 53 V N 5.496 125.437 119.914 0.046 0.000 2.462 53 V HA 0.415 4.535 4.120 0.000 0.000 0.288 53 V C -2.160 173.848 176.094 -0.145 0.000 1.020 53 V CA -2.108 60.166 62.300 -0.042 0.000 0.857 53 V CB 1.600 33.388 31.823 -0.058 0.000 1.013 53 V HN 0.558 nan 8.190 nan 0.000 0.431 54 P HA -0.234 nan 4.420 nan 0.000 0.250 54 P C 1.054 178.268 177.300 -0.143 0.000 0.775 54 P CA 2.303 65.334 63.100 -0.115 0.000 1.105 54 P CB -0.190 31.460 31.700 -0.083 0.000 0.784 55 G N -0.858 107.859 108.800 -0.138 0.000 3.392 55 G HA2 0.022 3.982 3.960 0.000 0.000 0.247 55 G HA3 0.022 3.982 3.960 0.000 0.000 0.247 55 G C 0.766 175.542 174.900 -0.206 0.000 1.161 55 G CA 0.033 45.048 45.100 -0.142 0.000 1.739 55 G HN 0.404 nan 8.290 nan 0.000 0.619 56 K N -1.257 118.982 120.400 -0.270 0.000 2.868 56 K HA 0.396 4.716 4.320 0.000 0.000 0.197 56 K C 1.117 177.529 176.600 -0.313 0.000 1.543 56 K CA 0.255 56.281 56.287 -0.436 0.000 1.212 56 K CB 1.052 33.059 32.500 -0.820 0.000 1.840 56 K HN 0.452 nan 8.250 nan 0.000 0.571 57 G N 0.756 109.423 108.800 -0.222 0.000 2.348 57 G HA2 -0.087 3.873 3.960 0.000 0.000 0.199 57 G HA3 -0.087 3.873 3.960 0.000 0.000 0.199 57 G C -1.630 173.232 174.900 -0.063 0.000 1.235 57 G CA -0.699 44.305 45.100 -0.159 0.000 1.264 57 G HN 0.084 nan 8.290 nan 0.000 0.543 58 Y N 0.737 121.288 120.300 0.418 0.000 2.545 58 Y HA 0.798 5.348 4.550 0.000 0.000 0.348 58 Y C 0.601 176.479 175.900 -0.036 0.000 1.002 58 Y CA -0.189 58.033 58.100 0.204 0.000 1.039 58 Y CB 2.492 40.992 38.460 0.066 0.000 1.271 58 Y HN 1.320 nan 8.280 nan 0.000 0.467 59 S N 1.162 116.780 115.700 -0.136 0.000 2.636 59 S HA 0.748 5.218 4.470 0.000 0.000 0.268 59 S C -2.170 172.296 174.600 -0.224 0.000 1.159 59 S CA -1.052 56.929 58.200 -0.365 0.000 0.815 59 S CB 1.061 63.644 63.200 -1.029 0.000 1.130 59 S HN 0.624 nan 8.310 nan 0.000 0.471 60 L N 1.700 122.812 121.223 -0.186 0.000 2.313 60 L HA 0.492 4.832 4.340 0.000 0.000 0.283 60 L C -1.658 175.154 176.870 -0.096 0.000 1.013 60 L CA -2.514 52.260 54.840 -0.110 0.000 0.816 60 L CB 2.018 44.032 42.059 -0.076 0.000 1.236 60 L HN 0.575 nan 8.230 nan 0.000 0.419 61 P HA -0.135 nan 4.420 nan 0.000 0.224 61 P C -0.064 177.221 177.300 -0.025 0.000 1.142 61 P CA 1.128 64.205 63.100 -0.038 0.000 0.778 61 P CB 0.336 32.027 31.700 -0.014 0.000 0.764 62 E N -1.139 119.046 120.200 -0.024 0.000 2.451 62 E HA 0.237 4.587 4.350 0.000 0.000 0.295 62 E C -2.971 173.625 176.600 -0.006 0.000 0.966 62 E CA -2.058 54.336 56.400 -0.010 0.000 0.808 62 E CB 1.782 31.483 29.700 0.000 0.000 1.242 62 E HN -0.197 nan 8.360 nan 0.000 0.412 63 P HA 0.216 nan 4.420 nan 0.000 0.269 63 P C -0.337 176.970 177.300 0.012 0.000 1.217 63 P CA 0.180 63.283 63.100 0.005 0.000 0.783 63 P CB 0.399 32.105 31.700 0.011 0.000 0.898 64 I N -2.959 117.623 120.570 0.019 0.000 3.458 64 I HA 0.533 4.703 4.170 0.000 0.000 0.316 64 I C -1.312 174.824 176.117 0.032 0.000 1.202 64 I CA -1.370 59.948 61.300 0.030 0.000 0.929 64 I CB 1.988 40.020 38.000 0.054 0.000 1.340 64 I HN 0.189 nan 8.210 nan 0.000 0.481 65 Q N 0.952 120.773 119.800 0.034 0.000 2.348 65 Q HA 0.751 5.091 4.340 0.000 0.000 0.271 65 Q C -1.913 174.117 176.000 0.049 0.000 1.067 65 Q CA -0.831 54.989 55.803 0.028 0.000 0.839 65 Q CB 2.715 31.456 28.738 0.005 0.000 1.354 65 Q HN 0.506 nan 8.270 nan 0.000 0.447 66 L N 2.024 123.276 121.223 0.049 0.000 2.408 66 L HA 0.439 4.779 4.340 0.000 0.000 0.268 66 L C -0.768 176.122 176.870 0.033 0.000 0.986 66 L CA -0.343 54.540 54.840 0.073 0.000 0.820 66 L CB 1.687 43.810 42.059 0.107 0.000 1.303 66 L HN 0.592 nan 8.230 nan 0.000 0.411 67 L N 2.942 124.174 121.223 0.015 0.000 2.506 67 L HA 0.134 4.474 4.340 0.000 0.000 0.281 67 L C 0.377 177.257 176.870 0.016 0.000 1.228 67 L CA 0.328 55.166 54.840 -0.002 0.000 0.850 67 L CB 0.066 42.113 42.059 -0.021 0.000 1.110 67 L HN 0.648 nan 8.230 nan 0.000 0.496 68 N N 1.010 119.714 118.700 0.007 0.000 2.581 68 N HA 0.255 4.995 4.740 0.000 0.000 0.279 68 N C 0.322 175.834 175.510 0.004 0.000 1.124 68 N CA 0.155 53.211 53.050 0.010 0.000 0.833 68 N CB 1.825 40.319 38.487 0.011 0.000 1.338 68 N HN 0.691 nan 8.380 nan 0.000 0.533 69 A N 4.450 127.272 122.820 0.004 0.000 1.896 69 A HA -0.243 4.077 4.320 0.000 0.000 0.220 69 A C 1.993 179.579 177.584 0.004 0.000 1.206 69 A CA 1.431 53.468 52.037 0.001 0.000 0.647 69 A CB -0.313 18.688 19.000 0.000 0.000 0.828 69 A HN 0.720 nan 8.150 nan 0.000 0.455 70 K N -0.429 119.975 120.400 0.007 0.000 2.034 70 K HA -0.248 4.072 4.320 0.000 0.000 0.214 70 K C 2.191 178.795 176.600 0.007 0.000 1.051 70 K CA 1.986 58.278 56.287 0.008 0.000 0.931 70 K CB -0.702 31.803 32.500 0.008 0.000 0.715 70 K HN 0.750 nan 8.250 nan 0.000 0.446 71 Q N 0.261 120.064 119.800 0.006 0.000 2.030 71 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 71 Q C 2.416 178.419 176.000 0.004 0.000 0.986 71 Q CA 1.427 57.233 55.803 0.005 0.000 0.843 71 Q CB -0.285 28.456 28.738 0.004 0.000 0.904 71 Q HN 0.273 nan 8.270 nan 0.000 0.420 72 I N 0.408 120.980 120.570 0.003 0.000 2.099 72 I HA -0.317 3.853 4.170 0.000 0.000 0.239 72 I C 2.047 178.168 176.117 0.007 0.000 1.066 72 I CA 1.262 62.563 61.300 0.002 0.000 1.324 72 I CB -0.227 37.772 38.000 -0.002 0.000 1.037 72 I HN 0.136 nan 8.210 nan 0.000 0.401 73 L N 0.432 121.660 121.223 0.009 0.000 2.362 73 L HA -0.085 4.255 4.340 0.000 0.000 0.219 73 L C 2.417 179.295 176.870 0.013 0.000 1.134 73 L CA 1.348 56.196 54.840 0.013 0.000 0.807 73 L CB -1.023 41.044 42.059 0.013 0.000 0.927 73 L HN 0.301 nan 8.230 nan 0.000 0.447 74 G N -0.488 108.318 108.800 0.010 0.000 2.471 74 G HA2 -0.184 3.776 3.960 0.000 0.000 0.219 74 G HA3 -0.184 3.776 3.960 0.000 0.000 0.219 74 G C 1.240 176.147 174.900 0.011 0.000 1.125 74 G CA 0.349 45.455 45.100 0.010 0.000 0.775 74 G HN 0.598 nan 8.290 nan 0.000 0.548 75 Q N -0.484 119.322 119.800 0.011 0.000 2.172 75 Q HA 0.475 4.815 4.340 0.000 0.000 0.217 75 Q C 0.088 176.097 176.000 0.015 0.000 0.832 75 Q CA -0.224 55.586 55.803 0.011 0.000 1.010 75 Q CB 0.572 29.315 28.738 0.008 0.000 1.133 75 Q HN 0.287 nan 8.270 nan 0.000 0.489 76 L N -0.117 121.117 121.223 0.018 0.000 2.322 76 L HA 0.475 4.815 4.340 0.000 0.000 0.269 76 L C 0.738 177.623 176.870 0.026 0.000 1.012 76 L CA 0.081 54.935 54.840 0.024 0.000 0.815 76 L CB 1.382 43.458 42.059 0.027 0.000 1.295 76 L HN 0.242 nan 8.230 nan 0.000 0.438 77 D N 0.829 121.247 120.400 0.031 0.000 2.454 77 D HA 0.409 5.049 4.640 0.000 0.000 0.247 77 D C 0.568 176.888 176.300 0.033 0.000 1.143 77 D CA 0.775 54.794 54.000 0.031 0.000 0.972 77 D CB -0.049 40.771 40.800 0.033 0.000 1.070 77 D HN 0.711 nan 8.370 nan 0.000 0.433 78 G N -2.376 106.449 108.800 0.041 0.000 2.563 78 G HA2 0.693 4.653 3.960 0.000 0.000 0.302 78 G HA3 0.693 4.653 3.960 0.000 0.000 0.302 78 G C 0.059 174.990 174.900 0.052 0.000 1.301 78 G CA -0.004 45.121 45.100 0.042 0.000 0.965 78 G HN 1.528 nan 8.290 nan 0.000 0.480 79 G N -0.366 108.463 108.800 0.048 0.000 2.592 79 G HA2 0.388 4.349 3.960 0.000 0.000 0.685 79 G HA3 0.388 4.349 3.960 0.000 0.000 0.685 79 G C -0.184 174.749 174.900 0.056 0.000 1.278 79 G CA -0.294 44.841 45.100 0.058 0.000 0.822 79 G HN 1.347 nan 8.290 nan 0.000 0.652 80 S N -0.995 114.741 115.700 0.060 0.000 2.576 80 S HA 0.642 5.112 4.470 0.000 0.000 0.276 80 S C 0.223 174.863 174.600 0.066 0.000 1.339 80 S CA -0.342 57.893 58.200 0.059 0.000 1.039 80 S CB 1.873 65.110 63.200 0.063 0.000 0.902 80 S HN 1.478 nan 8.310 nan 0.000 0.516 81 V N 1.322 121.267 119.914 0.051 0.000 2.653 81 V HA 0.574 4.694 4.120 0.000 0.000 0.298 81 V C -0.403 175.699 176.094 0.013 0.000 1.097 81 V CA -0.845 61.478 62.300 0.038 0.000 0.908 81 V CB 1.607 33.449 31.823 0.031 0.000 1.024 81 V HN 1.042 nan 8.190 nan 0.000 0.435 82 A N 4.727 127.537 122.820 -0.016 0.000 2.260 82 A HA 0.770 5.090 4.320 0.000 0.000 0.312 82 A C -0.505 177.001 177.584 -0.130 0.000 1.321 82 A CA -0.414 51.571 52.037 -0.088 0.000 0.928 82 A CB 0.947 19.828 19.000 -0.198 0.000 1.158 82 A HN 0.730 nan 8.150 nan 0.000 0.542 83 V N 4.791 124.652 119.914 -0.089 0.000 2.333 83 V HA 0.320 4.440 4.120 0.000 0.000 0.274 83 V C -0.313 175.726 176.094 -0.092 0.000 1.028 83 V CA 0.069 62.322 62.300 -0.078 0.000 0.851 83 V CB 0.560 32.360 31.823 -0.038 0.000 1.000 83 V HN 0.731 nan 8.190 nan 0.000 0.456 84 L N 7.850 128.999 121.223 -0.122 0.000 2.462 84 L HA 0.346 4.687 4.340 0.000 0.000 0.255 84 L C -1.662 175.162 176.870 -0.077 0.000 1.076 84 L CA -1.402 53.371 54.840 -0.112 0.000 0.920 84 L CB 1.960 43.896 42.059 -0.204 0.000 1.214 84 L HN 0.388 nan 8.230 nan 0.000 0.472 85 P HA -0.166 nan 4.420 nan 0.000 0.217 85 P C 0.310 177.606 177.300 -0.007 0.000 1.148 85 P CA 1.117 64.214 63.100 -0.005 0.000 0.834 85 P CB 0.219 31.989 31.700 0.116 0.000 0.783 86 V N 0.511 120.410 119.914 -0.024 0.000 2.487 86 V HA 0.495 4.615 4.120 0.000 0.000 0.298 86 V C 0.034 176.080 176.094 -0.081 0.000 1.028 86 V CA -0.569 61.691 62.300 -0.067 0.000 0.860 86 V CB 2.129 33.812 31.823 -0.234 0.000 0.991 86 V HN -0.076 nan 8.190 nan 0.000 0.427 87 I N 1.407 121.909 120.570 -0.114 0.000 3.229 87 I HA 0.374 4.545 4.170 0.000 0.000 0.313 87 I C 0.052 176.074 176.117 -0.160 0.000 1.317 87 I CA -0.467 60.764 61.300 -0.115 0.000 0.940 87 I CB 2.749 40.665 38.000 -0.141 0.000 1.315 87 I HN 0.527 nan 8.210 nan 0.000 0.484 88 D N 1.265 121.601 120.400 -0.106 0.000 2.084 88 D HA 0.008 4.648 4.640 0.000 0.000 0.199 88 D C 0.313 176.497 176.300 -0.194 0.000 0.981 88 D CA 1.483 55.407 54.000 -0.127 0.000 0.841 88 D CB 0.085 40.850 40.800 -0.058 0.000 0.997 88 D HN 0.451 nan 8.370 nan 0.000 0.454 89 S N -1.343 114.271 115.700 -0.143 0.000 2.535 89 S HA 0.273 4.743 4.470 0.000 0.000 0.272 89 S C 0.710 175.258 174.600 -0.086 0.000 1.149 89 S CA -0.129 57.968 58.200 -0.172 0.000 0.888 89 S CB 1.596 64.715 63.200 -0.136 0.000 1.110 89 S HN 0.101 nan 8.310 nan 0.000 0.463 90 T N 1.309 115.795 114.554 -0.112 0.000 2.904 90 T HA -0.047 4.303 4.350 0.000 0.000 0.267 90 T C 1.377 176.109 174.700 0.053 0.000 1.059 90 T CA 1.355 63.439 62.100 -0.026 0.000 1.137 90 T CB -0.690 68.165 68.868 -0.022 0.000 0.879 90 T HN 0.536 nan 8.240 nan 0.000 0.467 91 N N 1.022 119.732 118.700 0.018 0.000 2.106 91 N HA -0.027 4.714 4.740 0.000 0.000 0.188 91 N C 2.119 177.657 175.510 0.046 0.000 1.029 91 N CA 0.900 53.975 53.050 0.040 0.000 0.848 91 N CB -0.449 38.046 38.487 0.014 0.000 1.007 91 N HN 0.290 nan 8.380 nan 0.000 0.423 92 Q N -0.116 119.699 119.800 0.025 0.000 2.084 92 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 92 Q C 1.846 177.857 176.000 0.018 0.000 0.978 92 Q CA 1.053 56.861 55.803 0.009 0.000 0.844 92 Q CB -0.590 28.143 28.738 -0.008 0.000 0.898 92 Q HN 0.508 nan 8.270 nan 0.000 0.426 93 Y N 0.975 121.246 120.300 -0.048 0.000 2.102 93 Y HA -0.288 4.262 4.550 0.000 0.000 0.280 93 Y C 2.072 177.945 175.900 -0.046 0.000 1.178 93 Y CA 1.866 59.939 58.100 -0.045 0.000 1.146 93 Y CB -0.325 38.110 38.460 -0.041 0.000 0.968 93 Y HN 0.066 nan 8.280 nan 0.000 0.504 94 L N -0.824 120.463 121.223 0.106 0.000 2.072 94 L HA -0.215 4.125 4.340 0.000 0.000 0.205 94 L C 2.489 179.297 176.870 -0.103 0.000 1.079 94 L CA 1.018 55.862 54.840 0.006 0.000 0.752 94 L CB -0.666 41.460 42.059 0.112 0.000 0.906 94 L HN 0.292 nan 8.230 nan 0.000 0.436 95 L N -0.168 121.026 121.223 -0.048 0.000 2.013 95 L HA -0.296 4.044 4.340 0.000 0.000 0.212 95 L C 2.081 178.885 176.870 -0.110 0.000 1.073 95 L CA 1.339 56.146 54.840 -0.056 0.000 0.753 95 L CB -0.644 41.401 42.059 -0.023 0.000 0.890 95 L HN 0.322 nan 8.230 nan 0.000 0.432 96 D N -0.124 120.192 120.400 -0.140 0.000 2.350 96 D HA -0.108 4.532 4.640 0.000 0.000 0.216 96 D C 1.548 177.724 176.300 -0.206 0.000 0.968 96 D CA 0.954 54.857 54.000 -0.162 0.000 0.894 96 D CB 0.036 40.728 40.800 -0.180 0.000 0.909 96 D HN 0.356 nan 8.370 nan 0.000 0.520 97 R N -0.398 119.948 120.500 -0.255 0.000 2.577 97 R HA 0.325 4.665 4.340 0.000 0.000 0.344 97 R C 1.794 177.919 176.300 -0.291 0.000 1.037 97 R CA -0.220 55.717 56.100 -0.271 0.000 1.102 97 R CB 0.454 30.554 30.300 -0.333 0.000 1.313 97 R HN 0.046 nan 8.270 nan 0.000 0.561 98 I N 0.595 120.997 120.570 -0.280 0.000 2.285 98 I HA -0.330 3.840 4.170 0.000 0.000 0.253 98 I C 2.117 178.033 176.117 -0.335 0.000 1.104 98 I CA 1.871 62.953 61.300 -0.363 0.000 1.372 98 I CB -0.063 37.811 38.000 -0.210 0.000 1.057 98 I HN 0.436 nan 8.210 nan 0.000 0.431 99 G N -0.432 108.242 108.800 -0.210 0.000 2.511 99 G HA2 -0.146 3.814 3.960 0.000 0.000 0.217 99 G HA3 -0.146 3.814 3.960 0.000 0.000 0.217 99 G C 1.251 176.062 174.900 -0.147 0.000 1.133 99 G CA 0.267 45.278 45.100 -0.148 0.000 0.792 99 G HN 0.457 nan 8.290 nan 0.000 0.539 100 E N -0.484 119.609 120.200 -0.179 0.000 2.481 100 E HA 0.281 4.631 4.350 0.000 0.000 0.198 100 E C 0.439 176.950 176.600 -0.147 0.000 1.027 100 E CA -0.310 56.009 56.400 -0.136 0.000 0.900 100 E CB 0.463 30.093 29.700 -0.117 0.000 0.993 100 E HN 0.345 nan 8.360 nan 0.000 0.482 101 L N 0.309 121.375 121.223 -0.262 0.000 2.416 101 L HA 0.527 4.867 4.340 0.000 0.000 0.263 101 L C 0.330 177.163 176.870 -0.062 0.000 1.065 101 L CA -1.039 53.652 54.840 -0.248 0.000 0.798 101 L CB 0.674 42.403 42.059 -0.549 0.000 1.267 101 L HN -0.196 nan 8.230 nan 0.000 0.467 102 K N -0.311 120.186 120.400 0.162 0.000 2.532 102 K HA 0.359 4.679 4.320 0.000 0.000 0.265 102 K C -1.241 175.550 176.600 0.318 0.000 0.948 102 K CA -0.751 55.684 56.287 0.247 0.000 0.842 102 K CB 2.149 34.688 32.500 0.065 0.000 1.392 102 K HN 0.557 nan 8.250 nan 0.000 0.436 103 S N 0.220 115.854 115.700 -0.111 0.000 2.626 103 S HA 0.193 4.663 4.470 0.000 0.000 0.303 103 S C 1.250 175.763 174.600 -0.145 0.000 1.256 103 S CA 1.244 59.098 58.200 -0.577 0.000 1.069 103 S CB 0.055 62.264 63.200 -1.652 0.000 0.807 103 S HN 0.927 nan 8.310 nan 0.000 0.500 104 G N 2.980 111.927 108.800 0.246 0.000 2.254 104 G HA2 -0.203 3.757 3.960 0.000 0.000 0.225 104 G HA3 -0.203 3.757 3.960 0.000 0.000 0.225 104 G C -0.318 174.729 174.900 0.244 0.000 1.003 104 G CA -0.191 45.111 45.100 0.337 0.000 0.622 104 G HN 0.646 nan 8.290 nan 0.000 0.507 105 D N 1.567 122.111 120.400 0.240 0.000 2.423 105 D HA 0.591 5.231 4.640 0.000 0.000 0.238 105 D C 0.693 177.113 176.300 0.201 0.000 1.142 105 D CA 1.362 55.477 54.000 0.191 0.000 0.884 105 D CB 1.343 42.242 40.800 0.165 0.000 1.199 105 D HN 1.014 nan 8.370 nan 0.000 0.438 106 A N 0.582 123.490 122.820 0.147 0.000 2.564 106 A HA 0.696 5.016 4.320 0.000 0.000 0.288 106 A C -1.371 176.261 177.584 0.080 0.000 1.164 106 A CA -0.617 51.494 52.037 0.123 0.000 0.712 106 A CB 1.915 20.974 19.000 0.099 0.000 1.303 106 A HN 0.633 nan 8.150 nan 0.000 0.418 107 C N 0.555 119.881 119.300 0.043 0.000 2.752 107 C HA 0.744 5.204 4.460 0.000 0.000 0.360 107 C C -1.649 173.318 174.990 -0.039 0.000 1.081 107 C CA -0.428 58.561 59.018 -0.048 0.000 1.272 107 C CB -0.597 27.113 27.740 -0.050 0.000 1.754 107 C HN 0.677 nan 8.230 nan 0.000 0.483 108 I N 5.064 125.593 120.570 -0.068 0.000 2.608 108 I HA 0.863 5.034 4.170 0.000 0.000 0.295 108 I C 0.211 176.298 176.117 -0.051 0.000 1.049 108 I CA -0.146 61.132 61.300 -0.037 0.000 1.063 108 I CB 1.906 39.886 38.000 -0.034 0.000 1.248 108 I HN 0.890 nan 8.210 nan 0.000 0.424 109 A N 3.794 126.616 122.820 0.003 0.000 2.602 109 A HA 0.728 5.048 4.320 0.000 0.000 0.290 109 A C -0.481 177.129 177.584 0.043 0.000 1.114 109 A CA -0.551 51.492 52.037 0.010 0.000 0.683 109 A CB 1.549 20.550 19.000 0.003 0.000 1.281 109 A HN 0.854 nan 8.150 nan 0.000 0.416 110 E N -0.842 119.317 120.200 -0.068 0.000 2.759 110 E HA 0.359 4.709 4.350 0.000 0.000 0.220 110 E C -1.156 175.342 176.600 -0.170 0.000 0.974 110 E CA -0.069 56.203 56.400 -0.212 0.000 1.148 110 E CB 0.868 30.304 29.700 -0.440 0.000 1.059 110 E HN 0.558 nan 8.360 nan 0.000 0.493 111 Y N 1.258 121.477 120.300 -0.135 0.000 2.376 111 Y HA 0.259 4.809 4.550 0.000 0.000 0.321 111 Y C -1.878 173.913 175.900 -0.182 0.000 1.189 111 Y CA -0.554 57.471 58.100 -0.124 0.000 1.069 111 Y CB 1.795 40.129 38.460 -0.209 0.000 1.292 111 Y HN -0.066 nan 8.280 nan 0.000 0.430 112 Q N 5.802 125.082 119.800 -0.866 0.000 2.381 112 Q HA 0.248 4.588 4.340 0.000 0.000 0.263 112 Q C 0.411 175.889 176.000 -0.871 0.000 1.030 112 Q CA -0.797 54.522 55.803 -0.806 0.000 0.772 112 Q CB 1.906 30.129 28.738 -0.858 0.000 1.232 112 Q HN 0.770 nan 8.270 nan 0.000 0.476 113 Q N 0.921 120.326 119.800 -0.659 0.000 2.152 113 Q HA -0.215 4.125 4.340 0.000 0.000 0.206 113 Q C 1.658 177.511 176.000 -0.245 0.000 0.985 113 Q CA 1.777 57.357 55.803 -0.371 0.000 0.863 113 Q CB -0.130 28.536 28.738 -0.120 0.000 0.904 113 Q HN 0.729 nan 8.270 nan 0.000 0.422 114 A N 0.357 123.034 122.820 -0.240 0.000 1.969 114 A HA 0.243 4.563 4.320 0.000 0.000 0.218 114 A C 1.161 178.635 177.584 -0.183 0.000 1.169 114 A CA 1.496 53.430 52.037 -0.171 0.000 0.635 114 A CB -0.420 18.487 19.000 -0.155 0.000 0.810 114 A HN 0.494 nan 8.150 nan 0.000 0.445 126 P HA 0.279 nan 4.420 nan 0.000 0.272 126 P C -0.118 177.380 177.300 0.330 0.000 1.223 126 P CA -0.450 62.832 63.100 0.303 0.000 0.784 126 P CB 0.202 32.015 31.700 0.188 0.000 0.923 127 F N 1.981 121.999 119.950 0.114 0.000 2.548 127 F HA 0.181 4.708 4.527 0.000 0.000 0.403 127 F C 1.562 177.401 175.800 0.065 0.000 1.004 127 F CA 2.086 60.098 58.000 0.020 0.000 1.177 127 F CB -0.445 38.436 39.000 -0.198 0.000 0.974 127 F HN 0.734 nan 8.300 nan 0.000 0.541 128 G N 3.340 111.835 108.800 -0.509 0.000 2.225 128 G HA2 -0.332 3.628 3.960 0.000 0.000 0.254 128 G HA3 -0.332 3.628 3.960 0.000 0.000 0.254 128 G C 1.046 175.874 174.900 -0.120 0.000 0.988 128 G CA 0.260 45.187 45.100 -0.288 0.000 0.625 128 G HN 1.418 nan 8.290 nan 0.000 0.527 129 A N -0.487 122.300 122.820 -0.055 0.000 2.015 129 A HA 0.366 4.686 4.320 0.000 0.000 0.219 129 A C 1.127 178.635 177.584 -0.127 0.000 1.163 129 A CA 1.925 53.933 52.037 -0.048 0.000 0.646 129 A CB -0.087 18.919 19.000 0.009 0.000 0.806 129 A HN 0.555 nan 8.150 nan 0.000 0.448 130 N N -2.203 116.365 118.700 -0.219 0.000 2.405 130 N HA 0.568 5.308 4.740 0.000 0.000 0.285 130 N C -1.587 173.584 175.510 -0.565 0.000 1.262 130 N CA -0.556 52.253 53.050 -0.401 0.000 0.773 130 N CB 1.509 39.637 38.487 -0.598 0.000 1.490 130 N HN 0.087 nan 8.380 nan 0.000 0.486 131 L N 1.541 122.410 121.223 -0.590 0.000 2.313 131 L HA 0.549 4.889 4.340 0.000 0.000 0.283 131 L C -1.675 174.818 176.870 -0.629 0.000 1.013 131 L CA -0.605 53.946 54.840 -0.482 0.000 0.816 131 L CB 0.177 42.082 42.059 -0.256 0.000 1.236 131 L HN 0.450 nan 8.230 nan 0.000 0.419 132 Y N 5.486 125.726 120.300 -0.100 0.000 2.409 132 Y HA 0.754 5.304 4.550 0.000 0.000 0.339 132 Y C -0.361 175.494 175.900 -0.074 0.000 1.033 132 Y CA -0.746 57.301 58.100 -0.088 0.000 1.094 132 Y CB 1.914 40.312 38.460 -0.103 0.000 1.210 132 Y HN 0.625 nan 8.280 nan 0.000 0.456 133 L N 1.638 122.928 121.223 0.112 0.000 2.505 133 L HA 0.808 5.148 4.340 0.000 0.000 0.259 133 L C -1.412 175.495 176.870 0.061 0.000 0.952 133 L CA -0.129 54.744 54.840 0.055 0.000 0.840 133 L CB 2.074 44.140 42.059 0.012 0.000 1.358 133 L HN 0.669 nan 8.230 nan 0.000 0.409 134 S N 4.922 120.658 115.700 0.060 0.000 2.546 134 S HA 0.792 5.262 4.470 0.000 0.000 0.274 134 S C -1.106 173.556 174.600 0.104 0.000 1.121 134 S CA -0.650 57.596 58.200 0.076 0.000 0.887 134 S CB 2.108 65.357 63.200 0.082 0.000 1.094 134 S HN 0.761 nan 8.310 nan 0.000 0.474 135 M N 2.594 122.272 119.600 0.130 0.000 2.520 135 M HA 0.675 5.155 4.480 0.000 0.000 0.283 135 M C -2.179 174.284 176.300 0.272 0.000 1.237 135 M CA -0.769 54.644 55.300 0.188 0.000 0.885 135 M CB 1.796 34.483 32.600 0.146 0.000 1.727 135 M HN 0.702 nan 8.290 nan 0.000 0.468 136 F N 4.012 124.060 119.950 0.163 0.000 2.450 136 F HA 0.778 5.305 4.527 0.000 0.000 0.332 136 F C -1.933 174.045 175.800 0.296 0.000 1.093 136 F CA -0.256 57.845 58.000 0.168 0.000 1.003 136 F CB 1.208 40.262 39.000 0.091 0.000 1.151 136 F HN 0.645 nan 8.300 nan 0.000 0.474 137 W N 7.856 128.617 121.300 -0.897 0.000 3.372 137 W HA 0.369 5.029 4.660 0.000 0.000 0.315 137 W C -1.773 174.200 176.519 -0.909 0.000 1.223 137 W CA -0.889 55.979 57.345 -0.795 0.000 1.202 137 W CB 1.973 31.252 29.460 -0.303 0.000 1.367 137 W HN 0.648 nan 8.180 nan 0.000 0.531 138 R N 5.576 125.479 120.500 -0.995 0.000 2.337 138 R HA 0.498 4.838 4.340 0.000 0.000 0.319 138 R C -1.146 175.016 176.300 -0.229 0.000 0.954 138 R CA -0.408 55.389 56.100 -0.505 0.000 0.840 138 R CB 0.756 30.800 30.300 -0.427 0.000 1.164 138 R HN 0.505 nan 8.270 nan 0.000 0.472 139 L N 3.666 124.923 121.223 0.057 0.000 2.371 139 L HA 0.277 4.618 4.340 0.000 0.000 0.272 139 L C 1.950 178.851 176.870 0.051 0.000 1.124 139 L CA 0.299 55.230 54.840 0.151 0.000 0.816 139 L CB 1.411 43.581 42.059 0.186 0.000 1.129 139 L HN 0.879 nan 8.230 nan 0.000 0.448 140 E N 1.828 122.058 120.200 0.050 0.000 2.160 140 E HA -0.043 4.307 4.350 0.000 0.000 0.195 140 E C 0.927 177.537 176.600 0.017 0.000 0.991 140 E CA 1.794 58.205 56.400 0.018 0.000 0.810 140 E CB -0.510 29.200 29.700 0.016 0.000 0.742 140 E HN 0.744 nan 8.360 nan 0.000 0.466 144 A N 0.743 123.599 122.820 0.061 0.000 2.798 144 A HA 0.771 5.091 4.320 0.000 0.000 0.316 144 A C 0.880 178.533 177.584 0.114 0.000 1.506 144 A CA 0.784 52.854 52.037 0.056 0.000 1.162 144 A CB -0.142 18.869 19.000 0.018 0.000 1.138 144 A HN 0.510 nan 8.150 nan 0.000 0.532 145 A N 1.231 124.144 122.820 0.156 0.000 3.326 145 A HA 0.568 4.888 4.320 0.000 0.000 0.111 145 A C 1.483 179.165 177.584 0.163 0.000 1.356 145 A CA 1.371 53.596 52.037 0.313 0.000 1.623 145 A CB -1.361 17.892 19.000 0.422 0.000 1.477 145 A HN 2.395 nan 8.150 nan 0.000 0.652 146 A N 0.025 122.888 122.820 0.072 0.000 5.191 146 A HA -0.399 3.921 4.320 0.000 0.000 0.358 146 A C 1.774 179.315 177.584 -0.072 0.000 1.605 146 A CA 2.837 54.865 52.037 -0.015 0.000 0.695 146 A CB -2.076 16.923 19.000 -0.002 0.000 1.519 146 A HN 1.820 nan 8.150 nan 0.000 0.415 147 I N -0.259 120.275 120.570 -0.061 0.000 2.143 147 I HA -0.312 3.858 4.170 0.000 0.000 0.245 147 I C 2.454 178.508 176.117 -0.105 0.000 1.068 147 I CA 2.695 63.931 61.300 -0.107 0.000 1.326 147 I CB -0.885 37.072 38.000 -0.071 0.000 1.028 147 I HN 0.810 nan 8.210 nan 0.000 0.412 148 G N 0.903 109.702 108.800 -0.002 0.000 2.553 148 G HA2 -0.357 3.603 3.960 0.000 0.000 0.218 148 G HA3 -0.357 3.603 3.960 0.000 0.000 0.218 148 G C 1.504 176.210 174.900 -0.323 0.000 1.195 148 G CA 1.081 46.193 45.100 0.020 0.000 0.779 148 G HN 0.380 nan 8.290 nan 0.000 0.577 149 L N 1.818 122.764 121.223 -0.463 0.000 1.997 149 L HA -0.190 4.150 4.340 0.000 0.000 0.216 149 L C 3.150 179.729 176.870 -0.485 0.000 1.074 149 L CA 2.906 57.312 54.840 -0.722 0.000 0.763 149 L CB -1.315 40.494 42.059 -0.416 0.000 0.890 149 L HN 0.418 nan 8.230 nan 0.000 0.434 150 S N -1.179 114.337 115.700 -0.306 0.000 2.400 150 S HA -0.192 4.278 4.470 0.000 0.000 0.232 150 S C 2.094 176.570 174.600 -0.206 0.000 1.025 150 S CA 1.515 59.573 58.200 -0.236 0.000 0.993 150 S CB -0.542 62.531 63.200 -0.211 0.000 0.808 150 S HN 0.514 nan 8.310 nan 0.000 0.478 151 L N 0.755 121.843 121.223 -0.225 0.000 2.027 151 L HA -0.027 4.313 4.340 0.000 0.000 0.206 151 L C 2.764 179.552 176.870 -0.137 0.000 1.074 151 L CA 1.205 55.981 54.840 -0.107 0.000 0.745 151 L CB -0.938 41.026 42.059 -0.159 0.000 0.898 151 L HN 0.263 nan 8.230 nan 0.000 0.433 152 V N 0.535 120.216 119.914 -0.389 0.000 2.282 152 V HA -0.314 3.806 4.120 0.000 0.000 0.249 152 V C 2.529 178.396 176.094 -0.378 0.000 1.057 152 V CA 1.620 63.562 62.300 -0.597 0.000 1.032 152 V CB -0.462 30.826 31.823 -0.890 0.000 0.645 152 V HN 0.296 nan 8.190 nan 0.000 0.447 153 I N 1.156 121.536 120.570 -0.315 0.000 2.264 153 I HA -0.195 3.975 4.170 0.000 0.000 0.248 153 I C 2.619 178.665 176.117 -0.117 0.000 1.111 153 I CA 2.101 63.278 61.300 -0.206 0.000 1.382 153 I CB -2.061 35.828 38.000 -0.185 0.000 1.060 153 I HN 0.415 nan 8.210 nan 0.000 0.418 154 G N 1.194 109.952 108.800 -0.069 0.000 2.402 154 G HA2 -0.140 3.820 3.960 0.000 0.000 0.216 154 G HA3 -0.140 3.820 3.960 0.000 0.000 0.216 154 G C 1.838 176.725 174.900 -0.022 0.000 1.162 154 G CA 0.332 45.426 45.100 -0.011 0.000 0.777 154 G HN 0.305 nan 8.290 nan 0.000 0.539 155 I N 0.315 120.877 120.570 -0.013 0.000 2.099 155 I HA -0.207 3.963 4.170 0.000 0.000 0.239 155 I C 2.819 178.925 176.117 -0.019 0.000 1.066 155 I CA 0.880 62.176 61.300 -0.007 0.000 1.324 155 I CB -0.492 37.536 38.000 0.047 0.000 1.037 155 I HN 0.031 nan 8.210 nan 0.000 0.401 156 V N 0.721 120.611 119.914 -0.040 0.000 2.252 156 V HA -0.360 3.760 4.120 0.000 0.000 0.249 156 V C 2.506 178.581 176.094 -0.031 0.000 1.056 156 V CA 2.220 64.504 62.300 -0.026 0.000 1.022 156 V CB -0.519 31.270 31.823 -0.055 0.000 0.641 156 V HN 0.392 nan 8.190 nan 0.000 0.445 157 M N -0.487 119.085 119.600 -0.046 0.000 2.149 157 M HA -0.201 4.279 4.480 0.000 0.000 0.261 157 M C 2.307 178.585 176.300 -0.038 0.000 1.064 157 M CA 2.163 57.438 55.300 -0.041 0.000 1.102 157 M CB -0.572 32.001 32.600 -0.045 0.000 1.369 157 M HN 0.442 nan 8.290 nan 0.000 0.408 158 A N -0.040 122.756 122.820 -0.040 0.000 1.930 158 A HA -0.160 4.160 4.320 0.000 0.000 0.217 158 A C 1.914 179.474 177.584 -0.039 0.000 1.175 158 A CA 1.585 53.594 52.037 -0.046 0.000 0.627 158 A CB -0.596 18.363 19.000 -0.068 0.000 0.815 158 A HN 0.502 nan 8.150 nan 0.000 0.443 159 E N -0.428 119.755 120.200 -0.028 0.000 2.031 159 E HA -0.135 4.215 4.350 0.000 0.000 0.193 159 E C 2.027 178.618 176.600 -0.016 0.000 0.994 159 E CA 1.360 57.751 56.400 -0.016 0.000 0.800 159 E CB -0.260 29.443 29.700 0.006 0.000 0.752 159 E HN 0.354 nan 8.360 nan 0.000 0.447 160 V N 1.435 121.339 119.914 -0.017 0.000 2.287 160 V HA -0.280 3.840 4.120 0.000 0.000 0.248 160 V C 2.330 178.410 176.094 -0.023 0.000 1.053 160 V CA 1.602 63.891 62.300 -0.018 0.000 1.027 160 V CB -0.415 31.397 31.823 -0.020 0.000 0.646 160 V HN 0.279 nan 8.190 nan 0.000 0.447 161 L N -0.895 120.310 121.223 -0.030 0.000 2.131 161 L HA -0.183 4.157 4.340 0.000 0.000 0.210 161 L C 2.696 179.548 176.870 -0.031 0.000 1.092 161 L CA 1.509 56.329 54.840 -0.033 0.000 0.759 161 L CB -0.520 41.515 42.059 -0.040 0.000 0.903 161 L HN 0.228 nan 8.230 nan 0.000 0.435 162 R N 0.056 120.538 120.500 -0.030 0.000 2.066 162 R HA -0.128 4.212 4.340 0.000 0.000 0.232 162 R C 2.318 178.605 176.300 -0.023 0.000 1.131 162 R CA 1.214 57.296 56.100 -0.029 0.000 0.955 162 R CB -0.131 30.150 30.300 -0.031 0.000 0.851 162 R HN 0.231 nan 8.270 nan 0.000 0.432 163 K N 0.434 120.822 120.400 -0.019 0.000 2.113 163 K HA -0.157 4.163 4.320 0.000 0.000 0.208 163 K C 1.533 178.124 176.600 -0.015 0.000 1.047 163 K CA 1.192 57.470 56.287 -0.014 0.000 0.928 163 K CB -0.119 32.374 32.500 -0.010 0.000 0.716 163 K HN 0.216 nan 8.250 nan 0.000 0.446 164 L N -0.357 120.855 121.223 -0.018 0.000 2.627 164 L HA 0.117 4.457 4.340 0.000 0.000 0.232 164 L C 0.979 177.837 176.870 -0.020 0.000 1.150 164 L CA 0.230 55.059 54.840 -0.018 0.000 0.917 164 L CB 0.185 42.231 42.059 -0.021 0.000 1.104 164 L HN 0.435 nan 8.230 nan 0.000 0.445 165 G N 0.064 108.851 108.800 -0.020 0.000 2.159 165 G HA2 -0.217 3.743 3.960 0.000 0.000 0.227 165 G HA3 -0.217 3.743 3.960 0.000 0.000 0.227 165 G C 0.300 175.185 174.900 -0.025 0.000 0.986 165 G CA -0.116 44.971 45.100 -0.021 0.000 0.651 165 G HN 0.416 nan 8.290 nan 0.000 0.523 166 A N 1.416 124.219 122.820 -0.029 0.000 2.880 166 A HA 0.573 4.893 4.320 0.000 0.000 0.328 166 A C 1.459 179.022 177.584 -0.034 0.000 1.440 166 A CA 0.719 52.736 52.037 -0.033 0.000 1.068 166 A CB 0.053 19.031 19.000 -0.037 0.000 1.163 166 A HN 0.475 nan 8.150 nan 0.000 0.510 167 D N 2.039 122.420 120.400 -0.032 0.000 2.117 167 D HA -0.219 4.421 4.640 0.000 0.000 0.197 167 D C 0.697 176.972 176.300 -0.041 0.000 0.987 167 D CA 1.380 55.359 54.000 -0.034 0.000 0.829 167 D CB -0.169 40.613 40.800 -0.029 0.000 0.961 167 D HN 0.574 nan 8.370 nan 0.000 0.460 168 K N 0.774 121.149 120.400 -0.041 0.000 2.665 168 K HA 0.217 4.537 4.320 0.000 0.000 0.214 168 K C -0.080 176.488 176.600 -0.053 0.000 1.032 168 K CA -0.262 55.996 56.287 -0.048 0.000 1.198 168 K CB 0.645 33.120 32.500 -0.043 0.000 0.941 168 K HN 0.002 nan 8.250 nan 0.000 0.491 169 V N 1.838 121.720 119.914 -0.053 0.000 2.555 169 V HA 0.124 4.245 4.120 0.000 0.000 0.286 169 V C 0.447 176.498 176.094 -0.072 0.000 1.044 169 V CA -0.036 62.234 62.300 -0.051 0.000 1.026 169 V CB 0.730 32.525 31.823 -0.047 0.000 0.981 169 V HN 0.326 nan 8.190 nan 0.000 0.480 170 R N 2.172 122.632 120.500 -0.066 0.000 2.888 170 R HA 0.775 5.115 4.340 0.000 0.000 0.264 170 R C -1.017 175.213 176.300 -0.115 0.000 1.045 170 R CA -0.779 55.243 56.100 -0.130 0.000 0.962 170 R CB 2.327 32.520 30.300 -0.179 0.000 1.210 170 R HN 0.635 nan 8.270 nan 0.000 0.479 171 V N -0.772 118.999 119.914 -0.237 0.000 2.713 171 V HA 0.666 4.786 4.120 0.000 0.000 0.307 171 V C -0.706 175.310 176.094 -0.129 0.000 1.052 171 V CA -0.706 61.484 62.300 -0.183 0.000 0.967 171 V CB 1.559 33.211 31.823 -0.284 0.000 1.019 171 V HN 0.755 nan 8.190 nan 0.000 0.459 172 K N 3.458 123.891 120.400 0.054 0.000 2.450 172 K HA 0.363 4.683 4.320 0.000 0.000 0.257 172 K C -0.966 175.857 176.600 0.371 0.000 0.953 172 K CA -0.556 55.819 56.287 0.148 0.000 0.844 172 K CB 1.259 33.643 32.500 -0.193 0.000 1.103 172 K HN 0.918 nan 8.250 nan 0.000 0.429 173 W N 7.776 129.301 121.300 0.374 0.000 2.347 173 W HA 0.132 4.792 4.660 0.000 0.000 0.333 173 W C -1.994 174.585 176.519 0.100 0.000 1.383 173 W CA -1.078 56.434 57.345 0.277 0.000 1.283 173 W CB 1.011 30.579 29.460 0.181 0.000 1.253 173 W HN 0.602 nan 8.180 nan 0.000 0.563 174 P HA 0.082 nan 4.420 nan 0.000 0.291 174 P C -0.398 176.753 177.300 -0.248 0.000 1.388 174 P CA 0.354 63.024 63.100 -0.718 0.000 1.061 174 P CB 0.553 31.546 31.700 -1.179 0.000 1.534 175 N N -0.809 117.821 118.700 -0.117 0.000 2.381 175 N HA 0.129 4.869 4.740 0.000 0.000 0.257 175 N C -0.942 174.585 175.510 0.030 0.000 1.409 175 N CA -0.185 52.834 53.050 -0.052 0.000 0.836 175 N CB 0.147 38.570 38.487 -0.106 0.000 1.384 175 N HN -0.209 nan 8.380 nan 0.000 0.490 176 D N 0.344 120.807 120.400 0.105 0.000 2.531 176 D HA 0.519 5.159 4.640 0.000 0.000 0.244 176 D C -0.389 176.025 176.300 0.191 0.000 1.090 176 D CA -0.315 53.785 54.000 0.167 0.000 0.989 176 D CB 2.132 43.137 40.800 0.342 0.000 1.433 176 D HN -0.043 nan 8.370 nan 0.000 0.492 177 L N 0.906 122.241 121.223 0.188 0.000 2.334 177 L HA 0.500 4.840 4.340 0.000 0.000 0.273 177 L C -1.028 176.010 176.870 0.280 0.000 1.013 177 L CA -0.802 54.131 54.840 0.155 0.000 0.816 177 L CB 1.063 43.145 42.059 0.038 0.000 1.278 177 L HN 0.277 nan 8.230 nan 0.000 0.431 178 Y N 1.971 122.234 120.300 -0.062 0.000 2.602 178 Y HA 0.697 5.247 4.550 0.000 0.000 0.342 178 Y C -0.666 175.184 175.900 -0.083 0.000 1.029 178 Y CA -1.047 57.013 58.100 -0.067 0.000 1.080 178 Y CB 2.233 40.636 38.460 -0.095 0.000 1.284 178 Y HN 0.278 nan 8.280 nan 0.000 0.485 179 L N 2.017 123.229 121.223 -0.018 0.000 2.562 179 L HA 0.360 4.700 4.340 0.000 0.000 0.266 179 L C -0.766 176.080 176.870 -0.041 0.000 0.949 179 L CA -0.581 54.236 54.840 -0.039 0.000 0.879 179 L CB 1.641 43.663 42.059 -0.062 0.000 1.278 179 L HN 0.812 nan 8.230 nan 0.000 0.404 180 Q N 2.986 122.771 119.800 -0.024 0.000 2.453 180 Q HA -0.233 4.107 4.340 0.000 0.000 0.294 180 Q C -0.199 175.805 176.000 0.007 0.000 1.295 180 Q CA 0.998 56.791 55.803 -0.017 0.000 0.853 180 Q CB -0.987 27.737 28.738 -0.024 0.000 1.193 180 Q HN 0.820 nan 8.270 nan 0.000 0.461 181 D N -1.913 118.520 120.400 0.055 0.000 3.012 181 D HA -0.189 4.451 4.640 0.000 0.000 0.222 181 D C -0.260 176.129 176.300 0.149 0.000 1.167 181 D CA 1.504 55.602 54.000 0.164 0.000 0.854 181 D CB -0.261 40.608 40.800 0.115 0.000 1.107 181 D HN 0.496 nan 8.370 nan 0.000 0.421 182 R N 0.140 120.577 120.500 -0.105 0.000 2.807 182 R HA 0.435 4.775 4.340 0.000 0.000 0.276 182 R C 0.325 176.116 176.300 -0.848 0.000 0.979 182 R CA -0.886 55.002 56.100 -0.354 0.000 0.928 182 R CB 2.159 32.351 30.300 -0.180 0.000 1.191 182 R HN -0.101 nan 8.270 nan 0.000 0.471 183 K N 1.936 121.811 120.400 -0.874 0.000 2.322 183 K HA 0.058 4.378 4.320 0.000 0.000 0.283 183 K C 0.254 176.650 176.600 -0.340 0.000 1.042 183 K CA -0.011 55.823 56.287 -0.756 0.000 0.958 183 K CB 0.709 32.944 32.500 -0.440 0.000 0.984 183 K HN 0.389 nan 8.250 nan 0.000 0.473 184 L N 3.555 124.633 121.223 -0.242 0.000 2.717 184 L HA 0.437 4.777 4.340 0.000 0.000 0.239 184 L C -0.591 176.221 176.870 -0.095 0.000 1.086 184 L CA 0.594 55.350 54.840 -0.140 0.000 0.897 184 L CB 0.848 42.840 42.059 -0.111 0.000 1.214 184 L HN 0.703 nan 8.230 nan 0.000 0.508 185 A N -1.541 121.240 122.820 -0.065 0.000 2.608 185 A HA 0.768 5.088 4.320 0.000 0.000 0.292 185 A C -0.773 176.813 177.584 0.003 0.000 1.066 185 A CA -0.040 51.974 52.037 -0.038 0.000 0.676 185 A CB 0.666 19.638 19.000 -0.045 0.000 1.277 185 A HN 0.201 nan 8.150 nan 0.000 0.413 186 G N -0.041 108.760 108.800 0.002 0.000 2.682 186 G HA2 0.638 4.598 3.960 0.000 0.000 0.300 186 G HA3 0.638 4.598 3.960 0.000 0.000 0.300 186 G C -1.262 173.641 174.900 0.006 0.000 1.391 186 G CA -0.450 44.660 45.100 0.016 0.000 0.990 186 G HN 0.725 nan 8.290 nan 0.000 0.501 187 I N 0.779 121.346 120.570 -0.004 0.000 2.646 187 I HA 0.611 4.782 4.170 0.000 0.000 0.299 187 I C -0.865 175.234 176.117 -0.029 0.000 1.036 187 I CA -0.996 60.292 61.300 -0.020 0.000 1.074 187 I CB 2.370 40.347 38.000 -0.039 0.000 1.258 187 I HN 0.307 nan 8.210 nan 0.000 0.430 188 L N 5.649 126.856 121.223 -0.026 0.000 2.422 188 L HA 0.699 5.039 4.340 0.000 0.000 0.264 188 L C -1.284 175.568 176.870 -0.030 0.000 0.984 188 L CA -0.492 54.330 54.840 -0.029 0.000 0.819 188 L CB 2.238 44.289 42.059 -0.013 0.000 1.330 188 L HN 0.296 nan 8.230 nan 0.000 0.410 189 V N 3.070 122.962 119.914 -0.038 0.000 2.588 189 V HA 0.576 4.696 4.120 0.000 0.000 0.304 189 V C -0.773 175.315 176.094 -0.012 0.000 1.042 189 V CA -0.638 61.644 62.300 -0.030 0.000 0.877 189 V CB 1.801 33.590 31.823 -0.056 0.000 0.996 189 V HN 0.776 nan 8.190 nan 0.000 0.425 190 E N 3.785 123.992 120.200 0.012 0.000 2.224 190 E HA 0.687 5.037 4.350 0.000 0.000 0.265 190 E C -1.655 174.970 176.600 0.043 0.000 0.878 190 E CA -0.660 55.754 56.400 0.023 0.000 0.759 190 E CB 1.716 31.433 29.700 0.027 0.000 1.164 190 E HN 0.610 nan 8.360 nan 0.000 0.414 191 L N 2.310 123.554 121.223 0.035 0.000 2.344 191 L HA 0.595 4.935 4.340 0.000 0.000 0.272 191 L C -0.014 176.886 176.870 0.050 0.000 1.035 191 L CA -0.658 54.210 54.840 0.047 0.000 0.807 191 L CB 1.954 44.035 42.059 0.035 0.000 1.237 191 L HN 0.437 nan 8.230 nan 0.000 0.442 192 T N 0.700 115.291 114.554 0.062 0.000 2.881 192 T HA 0.465 4.815 4.350 0.000 0.000 0.291 192 T C 0.388 175.118 174.700 0.050 0.000 0.990 192 T CA -0.531 61.604 62.100 0.058 0.000 0.976 192 T CB 1.603 70.520 68.868 0.081 0.000 0.970 192 T HN 0.874 nan 8.240 nan 0.000 0.438 199 A N 2.453 125.294 122.820 0.036 0.000 2.258 199 A HA 0.701 5.021 4.320 0.000 0.000 0.316 199 A C -0.091 177.523 177.584 0.050 0.000 1.279 199 A CA -0.352 51.714 52.037 0.049 0.000 0.876 199 A CB 0.423 19.456 19.000 0.057 0.000 1.170 199 A HN 0.782 nan 8.150 nan 0.000 0.520 200 Q N 1.419 121.268 119.800 0.083 0.000 2.294 200 Q HA 0.571 4.911 4.340 0.000 0.000 0.257 200 Q C -0.854 175.227 176.000 0.136 0.000 0.955 200 Q CA 0.570 56.459 55.803 0.144 0.000 0.936 200 Q CB 1.058 29.967 28.738 0.285 0.000 1.188 200 Q HN 0.729 nan 8.270 nan 0.000 0.420 201 I N 1.632 122.251 120.570 0.082 0.000 2.785 201 I HA 0.503 4.673 4.170 0.000 0.000 0.302 201 I C -0.927 175.301 176.117 0.185 0.000 1.069 201 I CA -1.142 60.223 61.300 0.108 0.000 1.045 201 I CB 2.264 40.305 38.000 0.068 0.000 1.236 201 I HN 0.208 nan 8.210 nan 0.000 0.429 202 V N 5.746 125.760 119.914 0.166 0.000 2.409 202 V HA 0.413 4.533 4.120 0.000 0.000 0.290 202 V C -0.403 175.752 176.094 0.101 0.000 1.017 202 V CA -0.402 62.011 62.300 0.189 0.000 0.841 202 V CB 1.574 33.504 31.823 0.178 0.000 1.003 202 V HN 0.381 nan 8.190 nan 0.000 0.426 203 I N 3.773 124.396 120.570 0.087 0.000 2.499 203 I HA 0.799 4.969 4.170 0.000 0.000 0.296 203 I C 0.835 176.976 176.117 0.040 0.000 0.992 203 I CA 0.302 61.621 61.300 0.031 0.000 1.297 203 I CB 1.702 39.698 38.000 -0.007 0.000 1.410 203 I HN 0.680 nan 8.210 nan 0.000 0.507 204 G N 3.098 111.910 108.800 0.020 0.000 2.667 204 G HA2 0.862 4.822 3.960 0.000 0.000 0.298 204 G HA3 0.862 4.822 3.960 0.000 0.000 0.298 204 G C -1.888 173.026 174.900 0.022 0.000 1.377 204 G CA -0.564 44.555 45.100 0.031 0.000 0.964 204 G HN 0.841 nan 8.290 nan 0.000 0.493 205 A N -0.186 122.658 122.820 0.039 0.000 2.587 205 A HA 0.978 5.298 4.320 0.000 0.000 0.293 205 A C -0.303 177.313 177.584 0.053 0.000 1.087 205 A CA -0.219 51.832 52.037 0.024 0.000 0.692 205 A CB 2.018 21.012 19.000 -0.010 0.000 1.291 205 A HN 1.956 nan 8.150 nan 0.000 0.407 206 G N 0.574 109.384 108.800 0.017 0.000 2.723 206 G HA2 0.590 4.550 3.960 0.000 0.000 0.295 206 G HA3 0.590 4.550 3.960 0.000 0.000 0.295 206 G C -1.012 173.807 174.900 -0.133 0.000 1.464 206 G CA -0.344 44.716 45.100 -0.066 0.000 1.012 206 G HN 0.650 nan 8.290 nan 0.000 0.522 207 I N 1.750 122.188 120.570 -0.220 0.000 2.441 207 I HA 0.254 4.424 4.170 0.000 0.000 0.295 207 I C -0.722 175.280 176.117 -0.192 0.000 0.994 207 I CA -1.263 59.937 61.300 -0.167 0.000 1.144 207 I CB 2.171 40.083 38.000 -0.147 0.000 1.314 207 I HN 0.274 nan 8.210 nan 0.000 0.445 208 N N 7.209 125.825 118.700 -0.139 0.000 2.448 208 N HA 0.178 4.918 4.740 0.000 0.000 0.250 208 N C 0.581 176.024 175.510 -0.112 0.000 1.136 208 N CA -0.217 52.759 53.050 -0.124 0.000 0.953 208 N CB 1.067 39.496 38.487 -0.097 0.000 1.251 208 N HN 0.547 nan 8.380 nan 0.000 0.502 209 M N 0.424 119.949 119.600 -0.124 0.000 2.171 209 M HA 0.176 4.656 4.480 0.000 0.000 0.260 209 M C 0.786 177.043 176.300 -0.072 0.000 1.087 209 M CA 0.882 56.122 55.300 -0.101 0.000 1.154 209 M CB -0.699 31.830 32.600 -0.118 0.000 1.331 209 M HN 0.441 nan 8.290 nan 0.000 0.431 210 A N -1.089 121.693 122.820 -0.064 0.000 2.594 210 A HA 0.852 5.172 4.320 0.000 0.000 0.291 210 A C -0.735 176.833 177.584 -0.026 0.000 1.105 210 A CA -0.044 51.969 52.037 -0.039 0.000 0.694 210 A CB 1.167 20.149 19.000 -0.030 0.000 1.291 210 A HN 0.297 nan 8.150 nan 0.000 0.410 224 I N 3.068 123.570 120.570 -0.115 0.000 3.095 224 I HA 0.776 4.946 4.170 0.000 0.000 0.310 224 I C 0.171 176.235 176.117 -0.088 0.000 1.196 224 I CA -0.424 60.820 61.300 -0.093 0.000 0.985 224 I CB 3.032 40.969 38.000 -0.106 0.000 1.250 224 I HN 0.858 nan 8.210 nan 0.000 0.446 225 T N 1.914 116.427 114.554 -0.069 0.000 2.906 225 T HA 0.443 4.793 4.350 0.000 0.000 0.295 225 T C 0.931 175.595 174.700 -0.060 0.000 1.075 225 T CA -0.811 61.249 62.100 -0.066 0.000 1.005 225 T CB 1.669 70.504 68.868 -0.056 0.000 1.136 225 T HN 0.519 nan 8.240 nan 0.000 0.498 226 L N 0.517 121.703 121.223 -0.061 0.000 2.127 226 L HA -0.121 4.219 4.340 0.000 0.000 0.211 226 L C 3.076 179.921 176.870 -0.042 0.000 1.089 226 L CA 1.612 56.420 54.840 -0.053 0.000 0.757 226 L CB -0.430 41.596 42.059 -0.055 0.000 0.899 226 L HN 0.854 nan 8.230 nan 0.000 0.434 227 Q N 0.510 120.286 119.800 -0.039 0.000 2.049 227 Q HA -0.272 4.068 4.340 0.000 0.000 0.198 227 Q C 2.073 178.057 176.000 -0.027 0.000 0.971 227 Q CA 1.696 57.481 55.803 -0.030 0.000 0.833 227 Q CB -0.023 28.699 28.738 -0.026 0.000 0.896 227 Q HN 0.460 nan 8.270 nan 0.000 0.434 228 E N -0.441 119.742 120.200 -0.030 0.000 2.233 228 E HA -0.197 4.153 4.350 0.000 0.000 0.199 228 E C 0.472 177.056 176.600 -0.027 0.000 1.004 228 E CA 1.228 57.611 56.400 -0.028 0.000 0.819 228 E CB -0.064 29.616 29.700 -0.033 0.000 0.738 228 E HN 0.428 nan 8.360 nan 0.000 0.478 229 A N -0.666 122.136 122.820 -0.031 0.000 2.630 229 A HA 0.481 4.801 4.320 0.000 0.000 0.290 229 A C 1.128 178.697 177.584 -0.025 0.000 1.267 229 A CA 0.371 52.391 52.037 -0.029 0.000 0.950 229 A CB -0.020 18.959 19.000 -0.034 0.000 1.144 229 A HN 0.367 nan 8.150 nan 0.000 0.527 230 G N -0.475 108.312 108.800 -0.022 0.000 2.162 230 G HA2 -0.246 3.714 3.960 0.000 0.000 0.260 230 G HA3 -0.246 3.714 3.960 0.000 0.000 0.260 230 G C -0.044 174.844 174.900 -0.021 0.000 0.976 230 G CA 0.626 45.715 45.100 -0.019 0.000 0.655 230 G HN 0.547 nan 8.290 nan 0.000 0.533 231 I N 0.726 121.281 120.570 -0.025 0.000 2.359 231 I HA 0.414 4.584 4.170 0.000 0.000 0.294 231 I C -0.018 176.083 176.117 -0.027 0.000 0.987 231 I CA -0.805 60.479 61.300 -0.026 0.000 1.225 231 I CB 1.604 39.586 38.000 -0.031 0.000 1.366 231 I HN -0.040 nan 8.210 nan 0.000 0.466 232 N N 7.319 126.005 118.700 -0.023 0.000 2.844 232 N HA 0.346 5.086 4.740 0.000 0.000 0.268 232 N C -0.880 174.616 175.510 -0.022 0.000 1.574 232 N CA -0.335 52.702 53.050 -0.022 0.000 0.838 232 N CB 0.981 39.458 38.487 -0.017 0.000 1.177 232 N HN 0.441 nan 8.380 nan 0.000 0.495 233 L N 0.186 121.392 121.223 -0.028 0.000 2.439 233 L HA 0.182 4.522 4.340 0.000 0.000 0.269 233 L C 0.866 177.721 176.870 -0.026 0.000 1.179 233 L CA -0.390 54.434 54.840 -0.028 0.000 0.828 233 L CB 0.405 42.443 42.059 -0.034 0.000 1.106 233 L HN 0.242 nan 8.230 nan 0.000 0.467 234 D N 1.030 121.417 120.400 -0.022 0.000 2.371 234 D HA 0.056 4.696 4.640 0.000 0.000 0.256 234 D C 1.315 177.599 176.300 -0.027 0.000 1.193 234 D CA -0.339 53.649 54.000 -0.019 0.000 0.881 234 D CB 0.881 41.673 40.800 -0.013 0.000 1.143 234 D HN 0.464 nan 8.370 nan 0.000 0.473 235 R N 3.309 123.790 120.500 -0.032 0.000 2.148 235 R HA -0.100 4.240 4.340 0.000 0.000 0.227 235 R C 1.002 177.280 176.300 -0.036 0.000 1.103 235 R CA 0.637 56.711 56.100 -0.044 0.000 0.983 235 R CB -0.412 29.852 30.300 -0.059 0.000 0.874 235 R HN 0.375 nan 8.270 nan 0.000 0.451 236 N N 0.513 119.198 118.700 -0.024 0.000 2.216 236 N HA -0.075 4.665 4.740 0.000 0.000 0.183 236 N C 1.436 176.937 175.510 -0.015 0.000 1.017 236 N CA 1.726 54.765 53.050 -0.018 0.000 0.861 236 N CB -0.161 38.320 38.487 -0.010 0.000 0.986 236 N HN 0.258 nan 8.380 nan 0.000 0.428 237 T N 2.229 116.774 114.554 -0.014 0.000 2.737 237 T HA -0.066 4.284 4.350 0.000 0.000 0.265 237 T C 2.001 176.691 174.700 -0.016 0.000 1.038 237 T CA 0.431 62.524 62.100 -0.012 0.000 1.144 237 T CB -0.311 68.550 68.868 -0.011 0.000 0.866 237 T HN 0.046 nan 8.240 nan 0.000 0.434 238 L N 1.822 123.031 121.223 -0.024 0.000 2.013 238 L HA -0.039 4.301 4.340 0.000 0.000 0.212 238 L C 2.572 179.424 176.870 -0.029 0.000 1.073 238 L CA 2.114 56.937 54.840 -0.030 0.000 0.753 238 L CB -1.256 40.778 42.059 -0.041 0.000 0.890 238 L HN 0.232 nan 8.230 nan 0.000 0.432 239 A N -0.496 122.305 122.820 -0.031 0.000 1.883 239 A HA -0.137 4.183 4.320 0.000 0.000 0.217 239 A C 2.477 180.054 177.584 -0.013 0.000 1.186 239 A CA 2.229 54.250 52.037 -0.026 0.000 0.624 239 A CB -1.285 17.698 19.000 -0.028 0.000 0.822 239 A HN 0.629 nan 8.150 nan 0.000 0.444 240 A N -0.574 122.241 122.820 -0.008 0.000 1.851 240 A HA -0.191 4.130 4.320 0.000 0.000 0.216 240 A C 2.303 179.889 177.584 0.003 0.000 1.195 240 A CA 2.045 54.083 52.037 0.001 0.000 0.622 240 A CB -0.643 18.358 19.000 0.002 0.000 0.831 240 A HN 0.533 nan 8.150 nan 0.000 0.444 241 M N -0.753 118.846 119.600 -0.002 0.000 2.082 241 M HA -0.202 4.278 4.480 0.000 0.000 0.258 241 M C 2.239 178.538 176.300 -0.002 0.000 1.071 241 M CA 1.828 57.128 55.300 -0.001 0.000 1.103 241 M CB -0.655 31.941 32.600 -0.006 0.000 1.307 241 M HN 0.422 nan 8.290 nan 0.000 0.409 242 L N -0.055 121.162 121.223 -0.009 0.000 2.021 242 L HA -0.287 4.053 4.340 0.000 0.000 0.215 242 L C 2.368 179.235 176.870 -0.004 0.000 1.074 242 L CA 1.426 56.258 54.840 -0.014 0.000 0.760 242 L CB -0.716 41.331 42.059 -0.021 0.000 0.889 242 L HN 0.373 nan 8.230 nan 0.000 0.433 243 I N -0.906 119.668 120.570 0.007 0.000 2.252 243 I HA -0.287 3.883 4.170 0.000 0.000 0.245 243 I C 2.808 178.945 176.117 0.033 0.000 1.102 243 I CA 1.137 62.452 61.300 0.025 0.000 1.385 243 I CB -0.400 37.621 38.000 0.035 0.000 1.064 243 I HN 0.272 nan 8.210 nan 0.000 0.414 244 R N 1.051 121.568 120.500 0.027 0.000 2.082 244 R HA -0.185 4.155 4.340 0.000 0.000 0.234 244 R C 2.361 178.678 176.300 0.028 0.000 1.136 244 R CA 1.622 57.742 56.100 0.033 0.000 0.935 244 R CB -0.043 30.272 30.300 0.025 0.000 0.842 244 R HN 0.262 nan 8.270 nan 0.000 0.430 245 E N 0.609 120.818 120.200 0.015 0.000 2.058 245 E HA -0.223 4.127 4.350 0.000 0.000 0.194 245 E C 2.165 178.759 176.600 -0.010 0.000 0.997 245 E CA 1.262 57.667 56.400 0.009 0.000 0.801 245 E CB -0.277 29.425 29.700 0.004 0.000 0.746 245 E HN 0.410 nan 8.360 nan 0.000 0.450 246 L N 0.268 121.475 121.223 -0.028 0.000 2.042 246 L HA -0.207 4.133 4.340 0.000 0.000 0.210 246 L C 2.773 179.578 176.870 -0.107 0.000 1.076 246 L CA 1.263 56.058 54.840 -0.075 0.000 0.749 246 L CB -0.328 41.688 42.059 -0.071 0.000 0.893 246 L HN 0.047 nan 8.230 nan 0.000 0.432 247 R N -0.445 120.039 120.500 -0.026 0.000 2.105 247 R HA -0.166 4.174 4.340 0.000 0.000 0.239 247 R C 2.385 178.686 176.300 0.003 0.000 1.135 247 R CA 1.490 57.605 56.100 0.025 0.000 0.967 247 R CB -0.400 29.982 30.300 0.137 0.000 0.861 247 R HN 0.401 nan 8.270 nan 0.000 0.442 248 A N 0.506 123.337 122.820 0.020 0.000 1.873 248 A HA -0.084 4.236 4.320 0.000 0.000 0.215 248 A C 2.313 179.913 177.584 0.027 0.000 1.186 248 A CA 1.600 53.661 52.037 0.040 0.000 0.616 248 A CB -0.854 18.173 19.000 0.046 0.000 0.823 248 A HN 0.413 nan 8.150 nan 0.000 0.442 249 A N -0.773 122.053 122.820 0.009 0.000 1.940 249 A HA -0.047 4.273 4.320 0.000 0.000 0.219 249 A C 2.088 179.665 177.584 -0.012 0.000 1.176 249 A CA 1.721 53.797 52.037 0.065 0.000 0.631 249 A CB -0.558 18.470 19.000 0.045 0.000 0.814 249 A HN 0.415 nan 8.150 nan 0.000 0.446 250 L N 0.152 121.216 121.223 -0.265 0.000 2.093 250 L HA -0.171 4.169 4.340 0.000 0.000 0.208 250 L C 2.621 179.316 176.870 -0.292 0.000 1.085 250 L CA 2.147 56.673 54.840 -0.522 0.000 0.755 250 L CB -0.457 40.813 42.059 -1.315 0.000 0.904 250 L HN 0.734 nan 8.230 nan 0.000 0.435 251 E N -0.576 119.555 120.200 -0.116 0.000 2.274 251 E HA -0.229 4.121 4.350 0.000 0.000 0.194 251 E C 2.146 178.830 176.600 0.139 0.000 0.996 251 E CA 0.913 57.417 56.400 0.174 0.000 0.840 251 E CB -0.343 29.536 29.700 0.299 0.000 0.772 251 E HN 0.367 nan 8.360 nan 0.000 0.491 252 L N 0.499 121.796 121.223 0.124 0.000 2.056 252 L HA -0.027 4.313 4.340 0.000 0.000 0.207 252 L C 2.135 179.117 176.870 0.187 0.000 1.078 252 L CA 1.529 56.450 54.840 0.134 0.000 0.749 252 L CB -0.811 41.327 42.059 0.130 0.000 0.901 252 L HN 0.181 nan 8.230 nan 0.000 0.433 253 F N 1.093 121.096 119.950 0.088 0.000 2.069 253 F HA -0.229 4.298 4.527 0.000 0.000 0.298 253 F C 2.500 178.331 175.800 0.052 0.000 1.113 253 F CA 2.142 60.195 58.000 0.089 0.000 1.214 253 F CB -0.538 38.438 39.000 -0.041 0.000 0.978 253 F HN 0.299 nan 8.300 nan 0.000 0.474 254 E N -0.430 119.814 120.200 0.072 0.000 2.393 254 E HA -0.265 4.085 4.350 0.000 0.000 0.201 254 E C 1.756 178.329 176.600 -0.044 0.000 1.025 254 E CA 1.341 57.757 56.400 0.025 0.000 0.856 254 E CB -0.103 29.747 29.700 0.249 0.000 0.771 254 E HN 0.752 nan 8.360 nan 0.000 0.526 255 Q N -1.905 117.867 119.800 -0.046 0.000 2.210 255 Q HA 0.085 4.425 4.340 0.000 0.000 0.252 255 Q C 0.913 176.870 176.000 -0.073 0.000 0.811 255 Q CA -0.043 55.733 55.803 -0.046 0.000 0.953 255 Q CB 0.441 29.180 28.738 0.002 0.000 1.136 255 Q HN 0.105 nan 8.270 nan 0.000 0.491 256 E N 0.758 120.909 120.200 -0.083 0.000 2.539 256 E HA 0.257 4.607 4.350 0.000 0.000 0.215 256 E C 0.516 177.058 176.600 -0.097 0.000 0.965 256 E CA 0.176 56.535 56.400 -0.068 0.000 1.019 256 E CB 1.316 30.996 29.700 -0.034 0.000 1.059 256 E HN 0.468 nan 8.360 nan 0.000 0.496 257 G N 1.576 110.225 108.800 -0.252 0.000 2.575 257 G HA2 -0.350 3.610 3.960 0.000 0.000 0.267 257 G HA3 -0.350 3.610 3.960 0.000 0.000 0.267 257 G C 0.470 175.448 174.900 0.131 0.000 1.264 257 G CA 0.032 44.905 45.100 -0.379 0.000 0.935 257 G HN 0.141 nan 8.290 nan 0.000 0.568 258 L N 1.338 122.709 121.223 0.248 0.000 2.217 258 L HA 0.304 4.645 4.340 0.000 0.000 0.211 258 L C 3.403 180.455 176.870 0.303 0.000 1.107 258 L CA 2.822 57.913 54.840 0.418 0.000 0.783 258 L CB -1.189 41.039 42.059 0.283 0.000 0.919 258 L HN 1.234 nan 8.230 nan 0.000 0.442 259 A N 0.757 123.662 122.820 0.142 0.000 1.909 259 A HA -0.239 4.081 4.320 0.000 0.000 0.221 259 A C -0.218 177.381 177.584 0.024 0.000 1.223 259 A CA 2.495 54.572 52.037 0.068 0.000 0.658 259 A CB -2.252 16.759 19.000 0.019 0.000 0.831 259 A HN 0.409 nan 8.150 nan 0.000 0.462 260 P HA -0.024 nan 4.420 nan 0.000 0.239 260 P C 0.147 177.170 177.300 -0.462 0.000 1.184 260 P CA 0.952 63.880 63.100 -0.287 0.000 0.760 260 P CB -0.134 31.306 31.700 -0.433 0.000 0.884 261 Y N -2.029 118.334 120.300 0.105 0.000 2.467 261 Y HA 0.213 4.763 4.550 0.000 0.000 0.259 261 Y C 2.162 178.160 175.900 0.163 0.000 1.084 261 Y CA -0.214 57.962 58.100 0.128 0.000 1.275 261 Y CB -0.718 37.830 38.460 0.147 0.000 1.208 261 Y HN -0.254 nan 8.280 nan 0.000 0.511 262 L N -0.739 120.650 121.223 0.276 0.000 2.064 262 L HA -0.360 3.980 4.340 0.000 0.000 0.216 262 L C 2.264 179.272 176.870 0.231 0.000 1.077 262 L CA 1.895 56.874 54.840 0.232 0.000 0.766 262 L CB -0.605 41.538 42.059 0.140 0.000 0.890 262 L HN 0.150 nan 8.230 nan 0.000 0.435 263 S N -1.165 114.630 115.700 0.159 0.000 2.414 263 S HA -0.079 4.391 4.470 0.000 0.000 0.227 263 S C 1.998 176.680 174.600 0.137 0.000 1.022 263 S CA 0.770 59.045 58.200 0.126 0.000 0.958 263 S CB -0.019 63.222 63.200 0.068 0.000 0.797 263 S HN 0.330 nan 8.310 nan 0.000 0.493 264 R N 0.307 120.907 120.500 0.167 0.000 2.062 264 R HA -0.073 4.267 4.340 0.000 0.000 0.231 264 R C 2.178 178.563 176.300 0.140 0.000 1.136 264 R CA 1.461 57.650 56.100 0.148 0.000 0.948 264 R CB -0.416 30.008 30.300 0.206 0.000 0.845 264 R HN 0.525 nan 8.270 nan 0.000 0.430 265 W N 2.425 123.792 121.300 0.111 0.000 2.290 265 W HA -0.342 4.318 4.660 0.000 0.000 0.318 265 W C 1.659 178.216 176.519 0.063 0.000 1.248 265 W CA 2.210 59.608 57.345 0.088 0.000 1.263 265 W CB -0.340 29.184 29.460 0.105 0.000 1.147 265 W HN 0.219 nan 8.180 nan 0.000 0.494 266 E N 0.622 120.927 120.200 0.175 0.000 2.070 266 E HA -0.285 4.065 4.350 0.000 0.000 0.197 266 E C 2.447 179.001 176.600 -0.076 0.000 1.004 266 E CA 3.228 59.680 56.400 0.086 0.000 0.805 266 E CB -0.430 29.360 29.700 0.150 0.000 0.744 266 E HN 0.185 nan 8.360 nan 0.000 0.451 267 K N 0.420 120.778 120.400 -0.070 0.000 2.283 267 K HA -0.034 4.286 4.320 0.000 0.000 0.202 267 K C 1.914 178.415 176.600 -0.166 0.000 1.048 267 K CA 1.514 57.747 56.287 -0.090 0.000 0.948 267 K CB -0.559 31.912 32.500 -0.049 0.000 0.742 267 K HN 0.254 nan 8.250 nan 0.000 0.458 268 L N 0.052 121.101 121.223 -0.291 0.000 2.513 268 L HA 0.120 4.460 4.340 0.000 0.000 0.222 268 L C 0.695 177.271 176.870 -0.489 0.000 1.096 268 L CA -0.370 54.251 54.840 -0.366 0.000 0.857 268 L CB 0.215 42.040 42.059 -0.389 0.000 1.026 268 L HN 0.296 nan 8.230 nan 0.000 0.469 269 D N 1.302 121.326 120.400 -0.626 0.000 2.402 269 D HA -0.132 4.508 4.640 0.000 0.000 0.268 269 D C 0.928 177.060 176.300 -0.281 0.000 1.294 269 D CA 0.380 54.075 54.000 -0.508 0.000 0.945 269 D CB 0.749 41.403 40.800 -0.243 0.000 1.112 269 D HN 0.023 nan 8.370 nan 0.000 0.517 270 N N 2.840 121.340 118.700 -0.335 0.000 2.272 270 N HA -0.176 4.564 4.740 0.000 0.000 0.185 270 N C 0.789 175.925 175.510 -0.622 0.000 1.014 270 N CA 1.219 53.970 53.050 -0.498 0.000 0.870 270 N CB -0.003 38.017 38.487 -0.777 0.000 0.975 270 N HN 0.332 nan 8.380 nan 0.000 0.433 271 F N -0.292 119.626 119.950 -0.053 0.000 2.682 271 F HA 0.385 4.912 4.527 0.000 0.000 0.308 271 F C 0.492 176.292 175.800 0.001 0.000 1.093 271 F CA -0.846 57.138 58.000 -0.026 0.000 1.244 271 F CB -0.101 38.885 39.000 -0.023 0.000 1.052 271 F HN -0.079 nan 8.300 nan 0.000 0.573 272 I N 1.952 122.618 120.570 0.159 0.000 2.826 272 I HA -0.157 4.013 4.170 0.000 0.000 0.295 272 I C 0.398 176.570 176.117 0.091 0.000 1.213 272 I CA 0.691 62.069 61.300 0.131 0.000 1.436 272 I CB 0.188 38.250 38.000 0.104 0.000 1.348 272 I HN 0.362 nan 8.210 nan 0.000 0.570 273 N N 4.481 123.231 118.700 0.082 0.000 2.747 273 N HA -0.204 4.536 4.740 0.000 0.000 0.249 273 N C -0.723 174.828 175.510 0.069 0.000 1.107 273 N CA 0.837 53.923 53.050 0.061 0.000 0.707 273 N CB -1.082 37.431 38.487 0.043 0.000 1.054 273 N HN 0.649 nan 8.380 nan 0.000 0.555 274 R N 0.148 120.708 120.500 0.101 0.000 2.803 274 R HA 0.486 4.826 4.340 0.000 0.000 0.276 274 R C -2.571 173.779 176.300 0.082 0.000 0.978 274 R CA -1.732 54.439 56.100 0.118 0.000 0.939 274 R CB 1.630 32.059 30.300 0.214 0.000 1.179 274 R HN -0.135 nan 8.270 nan 0.000 0.472 275 P HA 0.033 nan 4.420 nan 0.000 0.276 275 P C -0.465 176.826 177.300 -0.016 0.000 1.264 275 P CA -0.155 62.966 63.100 0.036 0.000 0.769 275 P CB 0.800 32.534 31.700 0.058 0.000 0.840 276 V N 1.119 120.970 119.914 -0.104 0.000 3.158 276 V HA 0.698 4.818 4.120 0.000 0.000 0.315 276 V C -0.322 175.600 176.094 -0.287 0.000 1.148 276 V CA -1.269 60.886 62.300 -0.241 0.000 1.042 276 V CB 2.353 33.940 31.823 -0.394 0.000 1.101 276 V HN 0.425 nan 8.190 nan 0.000 0.448 277 K N 1.465 121.629 120.400 -0.394 0.000 2.244 277 K HA 0.715 5.035 4.320 0.000 0.000 0.260 277 K C -1.875 174.422 176.600 -0.504 0.000 0.951 277 K CA -0.721 55.197 56.287 -0.616 0.000 0.826 277 K CB 1.954 34.024 32.500 -0.715 0.000 1.108 277 K HN 0.785 nan 8.250 nan 0.000 0.433 278 L N 6.095 126.992 121.223 -0.543 0.000 2.316 278 L HA 0.453 4.793 4.340 0.000 0.000 0.280 278 L C -1.255 175.387 176.870 -0.380 0.000 1.006 278 L CA -0.458 54.125 54.840 -0.429 0.000 0.836 278 L CB 1.105 42.839 42.059 -0.543 0.000 1.221 278 L HN 0.681 nan 8.230 nan 0.000 0.418 279 I N 6.540 126.959 120.570 -0.252 0.000 2.304 279 I HA 0.333 4.503 4.170 0.000 0.000 0.291 279 I C -0.409 175.638 176.117 -0.116 0.000 1.018 279 I CA -0.187 61.008 61.300 -0.175 0.000 1.260 279 I CB 1.323 39.251 38.000 -0.120 0.000 1.390 279 I HN 0.588 nan 8.210 nan 0.000 0.475 280 I N 7.096 127.605 120.570 -0.101 0.000 2.563 280 I HA 0.528 4.698 4.170 0.000 0.000 0.276 280 I C 0.587 176.703 176.117 -0.002 0.000 1.074 280 I CA 0.301 61.580 61.300 -0.034 0.000 1.124 280 I CB 0.348 38.333 38.000 -0.025 0.000 1.225 280 I HN 0.827 nan 8.210 nan 0.000 0.482 281 G N 5.726 114.527 108.800 0.002 0.000 2.536 281 G HA2 -0.344 3.616 3.960 0.000 0.000 0.277 281 G HA3 -0.344 3.616 3.960 0.000 0.000 0.277 281 G C 0.638 175.537 174.900 -0.000 0.000 1.155 281 G CA 0.530 45.636 45.100 0.009 0.000 0.960 281 G HN 0.565 nan 8.290 nan 0.000 0.544 282 D N 1.508 121.912 120.400 0.007 0.000 2.240 282 D HA 0.021 4.661 4.640 0.000 0.000 0.206 282 D C 0.999 177.299 176.300 0.000 0.000 0.963 282 D CA 0.826 54.830 54.000 0.006 0.000 0.863 282 D CB -0.109 40.699 40.800 0.014 0.000 0.973 282 D HN 0.570 nan 8.370 nan 0.000 0.501 283 K N 1.696 122.096 120.400 0.000 0.000 2.436 283 K HA 0.091 4.411 4.320 0.000 0.000 0.282 283 K C 0.076 176.638 176.600 -0.063 0.000 1.044 283 K CA 0.234 56.515 56.287 -0.010 0.000 1.028 283 K CB 0.878 33.384 32.500 0.009 0.000 0.919 283 K HN 0.067 nan 8.250 nan 0.000 0.474 284 E N 3.558 123.729 120.200 -0.050 0.000 2.055 284 E HA 0.187 4.538 4.350 0.000 0.000 0.274 284 E C -0.956 175.561 176.600 -0.138 0.000 0.949 284 E CA -0.590 55.737 56.400 -0.121 0.000 0.775 284 E CB 0.659 30.373 29.700 0.024 0.000 1.097 284 E HN 0.362 nan 8.360 nan 0.000 0.404 285 I N 4.087 124.449 120.570 -0.346 0.000 2.404 285 I HA 0.291 4.461 4.170 0.000 0.000 0.293 285 I C -0.672 175.143 176.117 -0.504 0.000 0.992 285 I CA -0.403 60.728 61.300 -0.281 0.000 1.149 285 I CB 0.865 38.620 38.000 -0.408 0.000 1.315 285 I HN 0.361 nan 8.210 nan 0.000 0.446 286 F N 3.640 123.512 119.950 -0.131 0.000 2.397 286 F HA 0.855 5.382 4.527 0.000 0.000 0.331 286 F C 0.886 176.621 175.800 -0.108 0.000 1.090 286 F CA -0.398 57.534 58.000 -0.114 0.000 1.065 286 F CB 1.712 40.670 39.000 -0.071 0.000 1.184 286 F HN 0.519 nan 8.300 nan 0.000 0.499 287 G N 1.435 110.251 108.800 0.027 0.000 2.340 287 G HA2 0.476 4.436 3.960 0.000 0.000 0.299 287 G HA3 0.476 4.436 3.960 0.000 0.000 0.299 287 G C -2.051 172.840 174.900 -0.016 0.000 1.291 287 G CA -0.892 44.209 45.100 0.001 0.000 0.841 287 G HN 0.481 nan 8.290 nan 0.000 0.500 288 I N 1.418 121.983 120.570 -0.009 0.000 2.406 288 I HA 0.382 4.552 4.170 0.000 0.000 0.290 288 I C 0.629 176.736 176.117 -0.016 0.000 0.999 288 I CA -0.663 60.636 61.300 -0.001 0.000 1.124 288 I CB 1.823 39.836 38.000 0.022 0.000 1.289 288 I HN 0.452 nan 8.210 nan 0.000 0.441 289 S N 5.237 120.928 115.700 -0.016 0.000 2.562 289 S HA 0.206 4.676 4.470 0.000 0.000 0.281 289 S C 0.782 175.395 174.600 0.022 0.000 1.333 289 S CA -0.059 58.133 58.200 -0.015 0.000 1.052 289 S CB 0.337 63.564 63.200 0.044 0.000 0.884 289 S HN 0.513 nan 8.310 nan 0.000 0.506 290 R N 2.414 122.919 120.500 0.008 0.000 2.572 290 R HA 0.287 4.628 4.340 0.000 0.000 0.370 290 R C 1.080 177.409 176.300 0.049 0.000 1.005 290 R CA 0.563 56.681 56.100 0.030 0.000 1.146 290 R CB -0.090 30.220 30.300 0.017 0.000 1.390 290 R HN 0.991 nan 8.270 nan 0.000 0.553 291 G N 1.525 110.364 108.800 0.065 0.000 2.466 291 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 291 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 291 G C -0.318 174.533 174.900 -0.081 0.000 1.237 291 G CA -0.211 44.972 45.100 0.138 0.000 0.954 291 G HN 0.240 nan 8.290 nan 0.000 0.580 292 I N -1.244 119.245 120.570 -0.135 0.000 3.067 292 I HA 0.821 4.991 4.170 0.000 0.000 0.312 292 I C -0.328 175.717 176.117 -0.121 0.000 1.073 292 I CA -0.804 60.341 61.300 -0.258 0.000 1.016 292 I CB 2.240 39.947 38.000 -0.488 0.000 1.227 292 I HN 0.813 nan 8.210 nan 0.000 0.456 293 D N 1.592 121.930 120.400 -0.104 0.000 2.437 293 D HA 0.256 4.896 4.640 0.000 0.000 0.259 293 D C 0.197 176.481 176.300 -0.028 0.000 1.118 293 D CA -0.791 53.179 54.000 -0.050 0.000 1.017 293 D CB 0.936 41.708 40.800 -0.047 0.000 1.120 293 D HN 0.606 nan 8.370 nan 0.000 0.541 294 K N -0.699 119.699 120.400 -0.003 0.000 2.589 294 K HA -0.106 4.214 4.320 0.000 0.000 0.195 294 K C 0.840 177.455 176.600 0.026 0.000 1.040 294 K CA 0.849 57.147 56.287 0.018 0.000 0.950 294 K CB -0.061 32.449 32.500 0.017 0.000 0.781 294 K HN 0.455 nan 8.250 nan 0.000 0.486 295 Q N -0.670 119.138 119.800 0.013 0.000 2.217 295 Q HA 0.111 4.451 4.340 0.000 0.000 0.217 295 Q C 0.708 176.731 176.000 0.039 0.000 0.844 295 Q CA 0.417 56.238 55.803 0.029 0.000 0.957 295 Q CB 1.465 30.214 28.738 0.018 0.000 1.127 295 Q HN 0.453 nan 8.270 nan 0.000 0.503 296 G N 1.512 110.317 108.800 0.009 0.000 2.137 296 G HA2 -0.243 3.717 3.960 0.000 0.000 0.237 296 G HA3 -0.243 3.717 3.960 0.000 0.000 0.237 296 G C 0.186 175.148 174.900 0.103 0.000 1.002 296 G CA 0.164 45.264 45.100 -0.000 0.000 0.702 296 G HN 0.517 nan 8.290 nan 0.000 0.515 297 A N -0.426 122.412 122.820 0.030 0.000 2.304 297 A HA 0.802 5.122 4.320 0.000 0.000 0.301 297 A C 0.337 177.793 177.584 -0.214 0.000 1.132 297 A CA -0.399 51.657 52.037 0.032 0.000 0.819 297 A CB 1.067 20.069 19.000 0.003 0.000 1.094 297 A HN 1.489 nan 8.150 nan 0.000 0.492 298 L N 2.582 123.511 121.223 -0.489 0.000 2.410 298 L HA 0.282 4.622 4.340 0.000 0.000 0.273 298 L C -0.408 176.297 176.870 -0.276 0.000 1.144 298 L CA 0.328 54.682 54.840 -0.810 0.000 0.863 298 L CB 0.087 41.287 42.059 -1.433 0.000 1.140 298 L HN 0.558 nan 8.230 nan 0.000 0.463 299 L N 6.900 127.997 121.223 -0.211 0.000 2.282 299 L HA 0.284 4.625 4.340 0.000 0.000 0.287 299 L C -0.517 176.347 176.870 -0.010 0.000 1.075 299 L CA -0.464 54.341 54.840 -0.058 0.000 0.839 299 L CB 0.870 42.898 42.059 -0.051 0.000 1.219 299 L HN 0.537 nan 8.230 nan 0.000 0.434 300 L N 4.433 125.735 121.223 0.132 0.000 2.282 300 L HA 0.312 4.652 4.340 0.000 0.000 0.288 300 L C 0.153 177.095 176.870 0.120 0.000 1.033 300 L CA -0.028 54.861 54.840 0.083 0.000 0.807 300 L CB 1.576 43.595 42.059 -0.067 0.000 1.209 300 L HN 0.540 nan 8.230 nan 0.000 0.423 301 E N 4.878 125.111 120.200 0.054 0.000 2.109 301 E HA 0.365 4.715 4.350 0.000 0.000 0.278 301 E C -1.476 175.160 176.600 0.061 0.000 0.954 301 E CA -0.601 55.834 56.400 0.059 0.000 0.779 301 E CB 0.829 30.550 29.700 0.036 0.000 1.093 301 E HN 0.687 nan 8.360 nan 0.000 0.401 302 Q N 3.902 123.751 119.800 0.082 0.000 2.325 302 Q HA 0.287 4.627 4.340 0.000 0.000 0.270 302 Q C -1.095 174.941 176.000 0.060 0.000 1.020 302 Q CA -1.045 54.804 55.803 0.076 0.000 0.785 302 Q CB 1.241 30.037 28.738 0.096 0.000 1.259 302 Q HN 0.451 nan 8.270 nan 0.000 0.452 303 D N 2.687 123.115 120.400 0.046 0.000 2.886 303 D HA -0.232 4.408 4.640 0.000 0.000 0.221 303 D C 0.902 177.220 176.300 0.030 0.000 1.227 303 D CA 1.603 55.623 54.000 0.034 0.000 0.746 303 D CB -1.134 39.684 40.800 0.031 0.000 0.935 303 D HN 1.219 nan 8.370 nan 0.000 0.399 304 G N -0.103 108.713 108.800 0.027 0.000 2.175 304 G HA2 -0.333 3.627 3.960 0.000 0.000 0.265 304 G HA3 -0.333 3.627 3.960 0.000 0.000 0.265 304 G C 0.443 175.357 174.900 0.022 0.000 0.979 304 G CA 0.600 45.713 45.100 0.022 0.000 0.663 304 G HN 0.622 nan 8.290 nan 0.000 0.533 305 I N 0.476 121.065 120.570 0.031 0.000 2.493 305 I HA 0.569 4.739 4.170 0.000 0.000 0.298 305 I C 0.175 176.316 176.117 0.041 0.000 0.998 305 I CA -1.037 60.281 61.300 0.029 0.000 1.137 305 I CB 1.847 39.868 38.000 0.034 0.000 1.310 305 I HN -0.097 nan 8.210 nan 0.000 0.445 306 I N 5.974 126.559 120.570 0.024 0.000 2.418 306 I HA 0.350 4.520 4.170 0.000 0.000 0.287 306 I C -0.685 175.431 176.117 -0.002 0.000 1.008 306 I CA -0.613 60.705 61.300 0.030 0.000 1.104 306 I CB 1.795 39.804 38.000 0.015 0.000 1.264 306 I HN 0.601 nan 8.210 nan 0.000 0.438 307 K N 6.497 126.905 120.400 0.012 0.000 2.482 307 K HA 0.741 5.061 4.320 0.000 0.000 0.257 307 K C -3.091 173.395 176.600 -0.190 0.000 0.969 307 K CA -2.007 54.194 56.287 -0.143 0.000 0.842 307 K CB 2.162 34.480 32.500 -0.303 0.000 1.359 307 K HN 0.077 nan 8.250 nan 0.000 0.441 308 P HA 0.271 nan 4.420 nan 0.000 0.294 308 P C -1.590 175.424 177.300 -0.477 0.000 1.294 308 P CA -0.449 62.502 63.100 -0.247 0.000 0.827 308 P CB 0.323 31.916 31.700 -0.177 0.000 0.992 309 W N 2.860 124.082 121.300 -0.130 0.000 2.600 309 W HA 0.431 5.091 4.660 0.000 0.000 0.325 309 W C 0.944 177.479 176.519 0.026 0.000 1.034 309 W CA -0.520 56.783 57.345 -0.069 0.000 1.226 309 W CB 1.635 31.024 29.460 -0.119 0.000 1.379 309 W HN 0.153 nan 8.180 nan 0.000 0.466 310 M N 2.661 122.429 119.600 0.280 0.000 2.495 310 M HA 0.284 4.764 4.480 0.000 0.000 0.237 310 M C 0.541 177.042 176.300 0.335 0.000 1.131 310 M CA 0.402 55.869 55.300 0.279 0.000 1.032 310 M CB -0.470 32.209 32.600 0.132 0.000 1.513 310 M HN 0.641 nan 8.290 nan 0.000 0.488 311 G N -1.205 107.853 108.800 0.430 0.000 2.559 311 G HA2 0.578 4.538 3.960 0.000 0.000 0.291 311 G HA3 0.578 4.538 3.960 0.000 0.000 0.291 311 G C -0.816 174.287 174.900 0.338 0.000 1.424 311 G CA 0.000 45.279 45.100 0.298 0.000 0.786 311 G HN 0.353 nan 8.290 nan 0.000 0.485 312 G N -1.072 107.830 108.800 0.170 0.000 2.381 312 G HA2 0.445 4.405 3.960 0.000 0.000 0.672 312 G HA3 0.445 4.405 3.960 0.000 0.000 0.672 312 G C -1.253 173.702 174.900 0.092 0.000 1.324 312 G CA -0.016 45.151 45.100 0.112 0.000 0.975 312 G HN 0.936 nan 8.290 nan 0.000 0.593 313 E N -0.625 119.588 120.200 0.022 0.000 2.155 313 E HA 0.631 4.982 4.350 0.000 0.000 0.264 313 E C -0.106 176.474 176.600 -0.034 0.000 0.886 313 E CA -0.747 55.654 56.400 0.003 0.000 0.752 313 E CB 1.408 31.092 29.700 -0.027 0.000 1.133 313 E HN 0.733 nan 8.360 nan 0.000 0.414 314 I N 3.477 124.053 120.570 0.011 0.000 2.519 314 I HA 0.327 4.497 4.170 0.000 0.000 0.287 314 I C -0.882 175.092 176.117 -0.238 0.000 1.047 314 I CA 0.434 61.652 61.300 -0.137 0.000 1.381 314 I CB 0.624 38.571 38.000 -0.089 0.000 1.417 314 I HN 0.573 nan 8.210 nan 0.000 0.540 315 S N 6.961 122.453 115.700 -0.348 0.000 2.618 315 S HA 0.528 4.998 4.470 0.000 0.000 0.277 315 S C -1.041 173.330 174.600 -0.382 0.000 1.138 315 S CA -0.859 57.170 58.200 -0.286 0.000 0.844 315 S CB 1.482 64.599 63.200 -0.139 0.000 1.127 315 S HN 0.639 nan 8.310 nan 0.000 0.474 316 L N 2.550 123.659 121.223 -0.191 0.000 2.331 316 L HA 0.693 5.033 4.340 0.000 0.000 0.278 316 L C 0.017 176.876 176.870 -0.017 0.000 1.106 316 L CA 0.177 54.975 54.840 -0.070 0.000 0.824 316 L CB 0.298 42.481 42.059 0.208 0.000 1.142 316 L HN 0.933 nan 8.230 nan 0.000 0.443 317 R N 0.000 120.499 120.500 -0.002 0.000 2.786 317 R HA 0.000 4.340 4.340 0.000 0.000 0.208 317 R CA 0.000 56.136 56.100 0.061 0.000 0.921 317 R CB 0.000 30.365 30.300 0.109 0.000 0.687 317 R HN 0.000 nan 8.270 nan 0.000 0.535