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 2cx0_1_A DATA FIRST_RESID 0 DATA SEQUENCE HXLWARLVGL ARLEARALSK KERRSLLERL KPYYTRIPFS EKADLRLVKA DATA SEQUENCE RTDSGEYEII TVDGVPCLFE WSDGRIYPTL QCLKAFGVDW LKGVVLVDKG DATA SEQUENCE AAIALAKGAH LXIPGVVGVE GSFTRGDVVA ALYHETRTPV XVGVAEVDSS DATA SEQUENCE ALEKLYREKA RGRAVRRVHR LGDALWELAQ EVGK 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.321 175.328 -0.011 0.000 0.993 0 H CA 0.000 56.043 56.048 -0.008 0.000 1.023 0 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 3 W N 1.902 123.178 121.300 -0.041 0.000 2.647 3 W HA 0.887 5.548 4.660 0.001 0.000 0.328 3 W C -1.123 175.367 176.519 -0.049 0.000 1.018 3 W CA -0.413 56.910 57.345 -0.036 0.000 1.245 3 W CB 1.942 31.388 29.460 -0.023 0.000 1.356 3 W HN 1.052 nan 8.180 nan 0.000 0.443 4 A N 5.291 128.231 122.820 0.200 0.000 2.337 4 A HA 0.725 5.046 4.320 0.002 0.000 0.331 4 A C -0.257 177.444 177.584 0.196 0.000 1.137 4 A CA -0.923 51.193 52.037 0.132 0.000 0.807 4 A CB 1.363 20.343 19.000 -0.033 0.000 1.250 4 A HN 0.688 nan 8.150 nan 0.000 0.468 5 R N 0.868 121.450 120.500 0.137 0.000 2.679 5 R HA 0.349 4.690 4.340 0.002 0.000 0.268 5 R C 0.278 176.642 176.300 0.106 0.000 1.044 5 R CA 0.529 56.711 56.100 0.136 0.000 1.105 5 R CB -0.072 30.296 30.300 0.114 0.000 0.989 5 R HN 0.884 nan 8.270 nan 0.000 0.447 6 L N 1.246 122.534 121.223 0.107 0.000 3.467 6 L HA -0.410 3.931 4.340 0.002 0.000 0.185 6 L C 1.728 178.632 176.870 0.057 0.000 4.356 6 L CA 1.721 56.608 54.840 0.080 0.000 0.777 6 L CB -1.746 40.359 42.059 0.077 0.000 3.491 6 L HN 0.709 nan 8.230 nan 0.000 0.841 7 V N -2.392 117.531 119.914 0.015 0.000 2.788 7 V HA 0.499 4.620 4.120 0.002 0.000 0.251 7 V C 1.401 177.440 176.094 -0.092 0.000 1.068 7 V CA 1.698 63.977 62.300 -0.035 0.000 1.090 7 V CB -0.332 31.412 31.823 -0.131 0.000 0.710 7 V HN 1.391 nan 8.190 nan 0.000 0.467 8 G N 0.608 109.357 108.800 -0.086 0.000 2.542 8 G HA2 -0.236 3.725 3.960 0.002 0.000 0.235 8 G HA3 -0.236 3.725 3.960 0.002 0.000 0.235 8 G C -0.550 173.850 174.900 -0.835 0.000 1.286 8 G CA -0.018 44.867 45.100 -0.357 0.000 0.904 8 G HN 1.073 nan 8.290 nan 0.000 0.577 9 L N 1.203 121.622 121.223 -1.339 0.000 2.455 9 L HA 0.597 4.938 4.340 0.002 0.000 0.272 9 L C 0.780 177.375 176.870 -0.459 0.000 1.174 9 L CA 1.159 55.373 54.840 -1.043 0.000 0.869 9 L CB 0.431 41.816 42.059 -1.124 0.000 1.130 9 L HN 1.885 nan 8.230 nan 0.000 0.474 10 A N 6.022 128.673 122.820 -0.282 0.000 2.356 10 A HA 0.726 5.047 4.320 0.002 0.000 0.310 10 A C -0.550 176.981 177.584 -0.089 0.000 1.075 10 A CA -0.802 51.140 52.037 -0.158 0.000 0.746 10 A CB 0.916 19.833 19.000 -0.138 0.000 1.221 10 A HN 0.770 nan 8.150 nan 0.000 0.443 11 R N 1.227 121.693 120.500 -0.056 0.000 2.265 11 R HA 0.554 4.895 4.340 0.002 0.000 0.319 11 R C -1.254 175.049 176.300 0.004 0.000 1.006 11 R CA -0.438 55.649 56.100 -0.021 0.000 0.880 11 R CB 0.972 31.258 30.300 -0.022 0.000 1.077 11 R HN 0.538 nan 8.270 nan 0.000 0.454 12 L N 2.022 123.263 121.223 0.030 0.000 2.334 12 L HA 0.395 4.736 4.340 0.002 0.000 0.273 12 L C -0.147 176.753 176.870 0.049 0.000 1.013 12 L CA -0.125 54.745 54.840 0.049 0.000 0.816 12 L CB 1.804 43.913 42.059 0.082 0.000 1.278 12 L HN 0.537 nan 8.230 nan 0.000 0.431 13 E N 1.644 121.870 120.200 0.044 0.000 2.241 13 E HA 0.740 5.091 4.350 0.002 0.000 0.263 13 E C -1.298 175.328 176.600 0.043 0.000 0.882 13 E CA -0.681 55.738 56.400 0.030 0.000 0.769 13 E CB 2.211 31.922 29.700 0.018 0.000 1.185 13 E HN 0.647 nan 8.360 nan 0.000 0.415 14 A N 3.614 126.463 122.820 0.047 0.000 2.380 14 A HA 0.879 5.200 4.320 0.002 0.000 0.315 14 A C -0.664 176.937 177.584 0.028 0.000 1.101 14 A CA -0.757 51.310 52.037 0.049 0.000 0.771 14 A CB 1.320 20.372 19.000 0.086 0.000 1.287 14 A HN 0.751 nan 8.150 nan 0.000 0.436 15 R N 0.249 120.762 120.500 0.022 0.000 2.692 15 R HA 0.753 5.093 4.340 0.002 0.000 0.269 15 R C -0.555 175.750 176.300 0.009 0.000 1.030 15 R CA -0.381 55.727 56.100 0.013 0.000 0.882 15 R CB 1.293 31.600 30.300 0.011 0.000 1.250 15 R HN 1.199 nan 8.270 nan 0.000 0.465 16 A N 1.931 124.754 122.820 0.005 0.000 2.371 16 A HA 0.445 4.766 4.320 0.002 0.000 0.257 16 A C -0.399 177.186 177.584 0.001 0.000 1.089 16 A CA -0.501 51.536 52.037 0.000 0.000 0.794 16 A CB 0.300 19.299 19.000 -0.000 0.000 1.029 16 A HN 0.469 nan 8.150 nan 0.000 0.488 17 L N 1.737 122.958 121.223 -0.003 0.000 2.417 17 L HA 0.282 4.623 4.340 0.002 0.000 0.268 17 L C 1.302 178.176 176.870 0.006 0.000 1.158 17 L CA 0.763 55.605 54.840 0.003 0.000 0.819 17 L CB 1.108 43.167 42.059 0.000 0.000 1.112 17 L HN 0.880 nan 8.230 nan 0.000 0.458 18 S N 2.387 118.093 115.700 0.010 0.000 2.608 18 S HA 0.138 4.608 4.470 0.002 0.000 0.261 18 S C 1.100 175.708 174.600 0.013 0.000 1.314 18 S CA -0.268 57.939 58.200 0.011 0.000 0.992 18 S CB 0.514 63.721 63.200 0.012 0.000 0.935 18 S HN 0.661 nan 8.310 nan 0.000 0.564 19 K N 0.874 121.281 120.400 0.012 0.000 2.097 19 K HA -0.134 4.187 4.320 0.002 0.000 0.206 19 K C 2.167 178.778 176.600 0.017 0.000 1.049 19 K CA 1.467 57.763 56.287 0.014 0.000 0.933 19 K CB -0.265 32.242 32.500 0.012 0.000 0.717 19 K HN 0.727 nan 8.250 nan 0.000 0.442 20 K N 0.817 121.227 120.400 0.016 0.000 2.097 20 K HA -0.160 4.161 4.320 0.002 0.000 0.205 20 K C 1.639 178.253 176.600 0.023 0.000 1.050 20 K CA 1.633 57.931 56.287 0.018 0.000 0.938 20 K CB 0.080 32.590 32.500 0.016 0.000 0.718 20 K HN 0.230 nan 8.250 nan 0.000 0.442 21 E N 0.140 120.354 120.200 0.023 0.000 2.106 21 E HA -0.198 4.152 4.350 0.002 0.000 0.192 21 E C 2.167 178.787 176.600 0.035 0.000 0.984 21 E CA 0.849 57.266 56.400 0.028 0.000 0.806 21 E CB -0.036 29.679 29.700 0.025 0.000 0.750 21 E HN 0.260 nan 8.360 nan 0.000 0.458 22 R N 1.256 121.775 120.500 0.032 0.000 2.075 22 R HA -0.117 4.224 4.340 0.002 0.000 0.232 22 R C 2.197 178.527 176.300 0.050 0.000 1.126 22 R CA 1.209 57.335 56.100 0.044 0.000 0.963 22 R CB 0.034 30.357 30.300 0.038 0.000 0.858 22 R HN 0.046 nan 8.270 nan 0.000 0.435 23 R N -0.168 120.354 120.500 0.036 0.000 2.070 23 R HA -0.114 4.227 4.340 0.002 0.000 0.233 23 R C 2.575 178.896 176.300 0.035 0.000 1.137 23 R CA 1.778 57.896 56.100 0.030 0.000 0.945 23 R CB -0.524 29.789 30.300 0.022 0.000 0.845 23 R HN 0.194 nan 8.270 nan 0.000 0.430 24 S N 1.002 116.724 115.700 0.037 0.000 2.370 24 S HA -0.152 4.319 4.470 0.002 0.000 0.226 24 S C 1.941 176.576 174.600 0.058 0.000 1.033 24 S CA 1.223 59.448 58.200 0.042 0.000 1.011 24 S CB -0.208 63.017 63.200 0.041 0.000 0.852 24 S HN 0.249 nan 8.310 nan 0.000 0.457 25 L N 1.681 122.944 121.223 0.066 0.000 2.012 25 L HA 0.008 4.349 4.340 0.002 0.000 0.210 25 L C 2.190 179.115 176.870 0.093 0.000 1.073 25 L CA 1.823 56.716 54.840 0.089 0.000 0.748 25 L CB -0.755 41.362 42.059 0.098 0.000 0.891 25 L HN 0.421 nan 8.230 nan 0.000 0.431 26 L N -0.726 120.540 121.223 0.071 0.000 2.042 26 L HA -0.232 4.108 4.340 0.002 0.000 0.210 26 L C 2.509 179.398 176.870 0.031 0.000 1.076 26 L CA 1.676 56.535 54.840 0.032 0.000 0.749 26 L CB -0.719 41.343 42.059 0.004 0.000 0.893 26 L HN 0.349 nan 8.230 nan 0.000 0.432 27 E N -0.123 120.096 120.200 0.032 0.000 2.153 27 E HA -0.185 4.166 4.350 0.002 0.000 0.194 27 E C 2.312 178.936 176.600 0.040 0.000 0.988 27 E CA 0.829 57.242 56.400 0.022 0.000 0.811 27 E CB 0.008 29.720 29.700 0.019 0.000 0.746 27 E HN 0.376 nan 8.360 nan 0.000 0.466 28 R N 0.004 120.555 120.500 0.086 0.000 2.189 28 R HA 0.012 4.353 4.340 0.002 0.000 0.218 28 R C 2.055 178.497 176.300 0.237 0.000 1.074 28 R CA 0.579 56.768 56.100 0.150 0.000 0.991 28 R CB 0.068 30.456 30.300 0.147 0.000 0.883 28 R HN 0.186 nan 8.270 nan 0.000 0.457 29 L N -0.033 121.313 121.223 0.206 0.000 2.249 29 L HA -0.004 4.337 4.340 0.002 0.000 0.207 29 L C 1.983 178.994 176.870 0.235 0.000 1.090 29 L CA 0.789 55.832 54.840 0.337 0.000 0.802 29 L CB -0.157 42.049 42.059 0.245 0.000 0.947 29 L HN 0.011 nan 8.230 nan 0.000 0.453 30 K N 0.433 120.872 120.400 0.066 0.000 2.113 30 K HA -0.172 4.149 4.320 0.002 0.000 0.208 30 K C -0.496 176.032 176.600 -0.120 0.000 1.047 30 K CA 1.524 57.807 56.287 -0.006 0.000 0.928 30 K CB -0.965 31.512 32.500 -0.037 0.000 0.716 30 K HN 0.292 nan 8.250 nan 0.000 0.446 31 P HA -0.105 nan 4.420 nan 0.000 0.225 31 P C 0.301 177.178 177.300 -0.705 0.000 1.156 31 P CA 1.079 63.824 63.100 -0.591 0.000 0.787 31 P CB 0.131 31.273 31.700 -0.930 0.000 0.802 32 Y N -3.347 116.815 120.300 -0.230 0.000 2.467 32 Y HA 0.276 4.827 4.550 0.002 0.000 0.250 32 Y C 0.331 175.718 175.900 -0.855 0.000 1.155 32 Y CA -0.370 57.394 58.100 -0.559 0.000 1.249 32 Y CB -0.077 37.913 38.460 -0.785 0.000 1.146 32 Y HN -0.122 nan 8.280 nan 0.000 0.524 33 Y N -1.843 118.504 120.300 0.078 0.000 2.581 33 Y HA 0.306 4.857 4.550 0.002 0.000 0.345 33 Y C 1.367 177.303 175.900 0.060 0.000 1.036 33 Y CA -1.575 56.561 58.100 0.061 0.000 1.042 33 Y CB 1.204 39.795 38.460 0.219 0.000 1.289 33 Y HN -0.284 nan 8.280 nan 0.000 0.471 34 T N 0.929 115.620 114.554 0.228 0.000 2.746 34 T HA -0.071 4.280 4.350 0.002 0.000 0.267 34 T C 0.281 175.074 174.700 0.156 0.000 1.039 34 T CA 1.541 63.730 62.100 0.149 0.000 1.142 34 T CB -0.162 68.786 68.868 0.132 0.000 0.866 34 T HN 0.648 nan 8.240 nan 0.000 0.444 35 R N -0.824 119.817 120.500 0.235 0.000 2.712 35 R HA 0.500 4.841 4.340 0.002 0.000 0.272 35 R C -1.974 174.368 176.300 0.071 0.000 1.032 35 R CA -0.983 55.190 56.100 0.121 0.000 0.874 35 R CB 0.351 30.693 30.300 0.070 0.000 1.256 35 R HN -0.079 nan 8.270 nan 0.000 0.468 36 I N 3.209 123.686 120.570 -0.156 0.000 2.452 36 I HA 0.150 4.321 4.170 0.002 0.000 0.287 36 I C -1.188 174.549 176.117 -0.634 0.000 1.079 36 I CA -2.188 58.808 61.300 -0.506 0.000 1.387 36 I CB 1.221 38.846 38.000 -0.625 0.000 1.404 36 I HN 0.612 nan 8.210 nan 0.000 0.522 37 P HA -0.072 nan 4.420 nan 0.000 0.225 37 P C -0.103 176.788 177.300 -0.681 0.000 1.156 37 P CA 0.935 63.508 63.100 -0.879 0.000 0.787 37 P CB 0.003 30.711 31.700 -1.654 0.000 0.802 38 F N -1.242 118.310 119.950 -0.665 0.000 2.575 38 F HA 0.726 5.253 4.527 0.001 0.000 0.330 38 F C 0.579 176.255 175.800 -0.207 0.000 1.056 38 F CA -1.917 55.825 58.000 -0.430 0.000 0.964 38 F CB 0.152 38.804 39.000 -0.580 0.000 1.258 38 F HN -0.309 nan 8.300 nan 0.000 0.484 39 S N -0.299 115.495 115.700 0.156 0.000 2.596 39 S HA 0.139 4.610 4.470 0.002 0.000 0.260 39 S C 0.366 175.062 174.600 0.160 0.000 1.336 39 S CA -0.378 57.878 58.200 0.094 0.000 0.993 39 S CB 0.392 63.647 63.200 0.092 0.000 0.923 39 S HN 0.727 nan 8.310 nan 0.000 0.567 40 E N 1.065 121.308 120.200 0.072 0.000 2.335 40 E HA 0.204 4.555 4.350 0.002 0.000 0.191 40 E C 0.355 176.992 176.600 0.061 0.000 1.077 40 E CA -0.031 56.409 56.400 0.067 0.000 1.010 40 E CB 0.187 29.898 29.700 0.019 0.000 1.141 40 E HN 0.550 nan 8.360 nan 0.000 0.452 41 K N -0.188 120.255 120.400 0.071 0.000 2.562 41 K HA 0.262 4.583 4.320 0.002 0.000 0.218 41 K C 0.325 176.952 176.600 0.044 0.000 1.374 41 K CA -0.110 56.205 56.287 0.047 0.000 0.996 41 K CB 1.113 33.637 32.500 0.039 0.000 1.127 41 K HN 0.058 nan 8.250 nan 0.000 0.603 42 A N 1.947 124.807 122.820 0.067 0.000 2.483 42 A HA 0.028 4.349 4.320 0.002 0.000 0.238 42 A C -0.307 177.259 177.584 -0.030 0.000 1.070 42 A CA 0.123 52.175 52.037 0.025 0.000 0.770 42 A CB 0.108 19.116 19.000 0.014 0.000 1.008 42 A HN 0.148 nan 8.150 nan 0.000 0.497 43 D N 1.214 121.589 120.400 -0.043 0.000 2.339 43 D HA 0.370 5.011 4.640 0.002 0.000 0.256 43 D C -1.079 175.162 176.300 -0.099 0.000 1.214 43 D CA 0.085 54.055 54.000 -0.050 0.000 0.877 43 D CB 0.253 41.033 40.800 -0.033 0.000 1.111 43 D HN 0.140 nan 8.370 nan 0.000 0.478 44 L N 4.904 126.070 121.223 -0.095 0.000 2.305 44 L HA 0.488 4.829 4.340 0.002 0.000 0.284 44 L C 0.346 177.176 176.870 -0.068 0.000 1.013 44 L CA -0.356 54.409 54.840 -0.125 0.000 0.819 44 L CB 1.342 43.325 42.059 -0.127 0.000 1.227 44 L HN 0.347 nan 8.230 nan 0.000 0.417 45 R N 2.768 123.232 120.500 -0.061 0.000 2.795 45 R HA 0.700 5.040 4.340 0.002 0.000 0.275 45 R C -1.484 174.807 176.300 -0.016 0.000 0.981 45 R CA -1.159 54.925 56.100 -0.027 0.000 0.917 45 R CB 2.599 32.890 30.300 -0.016 0.000 1.202 45 R HN 0.312 nan 8.270 nan 0.000 0.469 46 L N 1.969 123.194 121.223 0.003 0.000 2.280 46 L HA 0.419 4.760 4.340 0.002 0.000 0.287 46 L C -1.235 175.651 176.870 0.025 0.000 1.023 46 L CA -0.464 54.386 54.840 0.018 0.000 0.819 46 L CB 1.808 43.882 42.059 0.025 0.000 1.212 46 L HN 0.328 nan 8.230 nan 0.000 0.420 47 V N 5.471 125.403 119.914 0.030 0.000 2.370 47 V HA 0.464 4.585 4.120 0.002 0.000 0.283 47 V C -0.038 176.085 176.094 0.047 0.000 1.023 47 V CA -0.754 61.566 62.300 0.034 0.000 0.857 47 V CB 1.376 33.209 31.823 0.017 0.000 0.985 47 V HN 0.645 nan 8.190 nan 0.000 0.443 48 K N 3.433 123.862 120.400 0.048 0.000 2.235 48 K HA 0.808 5.129 4.320 0.002 0.000 0.266 48 K C -0.486 176.149 176.600 0.058 0.000 0.980 48 K CA -0.374 55.948 56.287 0.059 0.000 0.849 48 K CB 2.121 34.649 32.500 0.046 0.000 1.098 48 K HN 0.793 nan 8.250 nan 0.000 0.445 49 A N 3.507 126.379 122.820 0.086 0.000 2.343 49 A HA 0.486 4.807 4.320 0.002 0.000 0.316 49 A C -0.902 176.752 177.584 0.116 0.000 1.104 49 A CA -0.743 51.334 52.037 0.067 0.000 0.768 49 A CB 1.007 20.017 19.000 0.016 0.000 1.213 49 A HN 0.793 nan 8.150 nan 0.000 0.456 50 R N 1.751 122.287 120.500 0.059 0.000 2.387 50 R HA 0.609 4.950 4.340 0.002 0.000 0.314 50 R C -0.010 176.305 176.300 0.025 0.000 0.958 50 R CA 0.180 56.315 56.100 0.058 0.000 0.846 50 R CB 1.160 31.472 30.300 0.020 0.000 1.147 50 R HN 0.893 nan 8.270 nan 0.000 0.447 51 T N -0.533 114.057 114.554 0.061 0.000 2.841 51 T HA 0.229 4.580 4.350 0.002 0.000 0.276 51 T C 0.671 175.368 174.700 -0.006 0.000 1.003 51 T CA -0.762 61.337 62.100 -0.001 0.000 0.995 51 T CB 1.023 69.925 68.868 0.057 0.000 1.260 51 T HN 0.384 nan 8.240 nan 0.000 0.581 52 D N 0.854 121.231 120.400 -0.037 0.000 2.133 52 D HA -0.145 4.496 4.640 0.002 0.000 0.192 52 D C 2.343 178.642 176.300 -0.002 0.000 1.001 52 D CA 2.333 56.317 54.000 -0.028 0.000 0.844 52 D CB -0.405 40.378 40.800 -0.029 0.000 0.944 52 D HN 0.677 nan 8.370 nan 0.000 0.447 53 S N -1.471 114.242 115.700 0.022 0.000 2.458 53 S HA 0.350 4.821 4.470 0.002 0.000 0.223 53 S C 1.060 175.654 174.600 -0.010 0.000 1.019 53 S CA 0.722 58.930 58.200 0.013 0.000 0.937 53 S CB 1.092 64.309 63.200 0.029 0.000 0.788 53 S HN 0.371 nan 8.310 nan 0.000 0.511 54 G N -0.047 108.755 108.800 0.003 0.000 2.392 54 G HA2 0.410 4.371 3.960 0.002 0.000 0.260 54 G HA3 0.410 4.371 3.960 0.002 0.000 0.260 54 G C -2.159 172.715 174.900 -0.043 0.000 1.226 54 G CA -0.828 44.240 45.100 -0.054 0.000 0.913 54 G HN 0.186 nan 8.290 nan 0.000 0.483 55 E N -0.421 119.690 120.200 -0.148 0.000 2.212 55 E HA 0.584 4.935 4.350 0.002 0.000 0.268 55 E C -1.639 174.820 176.600 -0.234 0.000 0.902 55 E CA -0.495 55.859 56.400 -0.077 0.000 0.779 55 E CB 2.458 32.136 29.700 -0.037 0.000 1.172 55 E HN 0.376 nan 8.360 nan 0.000 0.409 56 Y N 0.447 120.740 120.300 -0.012 0.000 2.446 56 Y HA 0.346 4.896 4.550 0.002 0.000 0.345 56 Y C 0.029 175.934 175.900 0.007 0.000 0.984 56 Y CA -0.798 57.297 58.100 -0.009 0.000 1.058 56 Y CB 1.916 40.353 38.460 -0.038 0.000 1.220 56 Y HN 0.346 nan 8.280 nan 0.000 0.455 57 E N 3.327 123.630 120.200 0.171 0.000 2.224 57 E HA 0.647 4.997 4.350 0.002 0.000 0.265 57 E C -1.402 175.292 176.600 0.156 0.000 0.878 57 E CA -0.537 55.942 56.400 0.132 0.000 0.759 57 E CB 2.451 32.214 29.700 0.106 0.000 1.164 57 E HN 0.506 nan 8.360 nan 0.000 0.414 58 I N 3.552 124.192 120.570 0.117 0.000 2.619 58 I HA 0.388 4.559 4.170 0.002 0.000 0.292 58 I C -0.551 175.611 176.117 0.075 0.000 1.100 58 I CA -0.813 60.558 61.300 0.118 0.000 1.043 58 I CB 2.034 40.073 38.000 0.065 0.000 1.239 58 I HN 0.377 nan 8.210 nan 0.000 0.420 59 I N 4.604 125.220 120.570 0.077 0.000 2.342 59 I HA 0.222 4.393 4.170 0.002 0.000 0.291 59 I C 0.418 176.522 176.117 -0.022 0.000 1.010 59 I CA -0.204 61.106 61.300 0.016 0.000 1.308 59 I CB 1.581 39.584 38.000 0.004 0.000 1.400 59 I HN 0.593 nan 8.210 nan 0.000 0.488 60 T N 3.461 117.986 114.554 -0.049 0.000 2.907 60 T HA 0.621 4.971 4.350 0.002 0.000 0.284 60 T C -0.413 174.205 174.700 -0.137 0.000 1.004 60 T CA -0.729 61.330 62.100 -0.067 0.000 1.063 60 T CB 1.785 70.623 68.868 -0.050 0.000 0.992 60 T HN 0.206 nan 8.240 nan 0.000 0.483 61 V N 3.162 122.990 119.914 -0.142 0.000 2.376 61 V HA 0.323 4.444 4.120 0.002 0.000 0.287 61 V C -0.301 175.757 176.094 -0.059 0.000 1.015 61 V CA -0.686 61.478 62.300 -0.226 0.000 0.834 61 V CB 0.767 32.338 31.823 -0.420 0.000 1.001 61 V HN 1.091 nan 8.190 nan 0.000 0.428 62 D N 4.400 124.761 120.400 -0.064 0.000 2.772 62 D HA -0.205 4.436 4.640 0.002 0.000 0.233 62 D C 1.376 177.657 176.300 -0.032 0.000 1.143 62 D CA 1.895 55.879 54.000 -0.026 0.000 0.700 62 D CB -1.066 39.740 40.800 0.010 0.000 1.076 62 D HN 1.367 nan 8.370 nan 0.000 0.430 63 G N -2.378 106.397 108.800 -0.043 0.000 2.253 63 G HA2 -0.337 3.624 3.960 0.002 0.000 0.251 63 G HA3 -0.337 3.624 3.960 0.002 0.000 0.251 63 G C 0.418 175.289 174.900 -0.048 0.000 0.998 63 G CA 0.186 45.258 45.100 -0.047 0.000 0.621 63 G HN 0.626 nan 8.290 nan 0.000 0.524 64 V N 3.657 123.553 119.914 -0.030 0.000 2.488 64 V HA 0.416 4.537 4.120 0.002 0.000 0.277 64 V C -1.389 174.703 176.094 -0.003 0.000 1.046 64 V CA -1.091 61.198 62.300 -0.018 0.000 0.986 64 V CB 1.350 33.178 31.823 0.007 0.000 0.989 64 V HN 0.254 nan 8.190 nan 0.000 0.475 65 P HA 0.147 nan 4.420 nan 0.000 0.273 65 P C 0.103 177.433 177.300 0.050 0.000 1.319 65 P CA 0.074 63.168 63.100 -0.009 0.000 0.885 65 P CB 0.571 32.237 31.700 -0.056 0.000 1.015 66 C N 3.665 123.007 119.300 0.070 0.000 2.800 66 C HA 0.315 4.776 4.460 0.002 0.000 0.379 66 C C 0.941 176.036 174.990 0.175 0.000 1.304 66 C CA 0.125 59.219 59.018 0.128 0.000 1.960 66 C CB -0.182 27.605 27.740 0.078 0.000 2.599 66 C HN 0.404 nan 8.230 nan 0.000 0.578 67 L N 0.560 121.874 121.223 0.152 0.000 2.371 67 L HA 0.737 5.078 4.340 0.002 0.000 0.262 67 L C -0.903 176.140 176.870 0.287 0.000 1.006 67 L CA -0.567 54.375 54.840 0.171 0.000 0.818 67 L CB 1.767 43.869 42.059 0.072 0.000 1.354 67 L HN 0.284 nan 8.230 nan 0.000 0.415 68 F N -1.483 118.552 119.950 0.142 0.000 2.631 68 F HA 0.582 5.110 4.527 0.001 0.000 0.308 68 F C -0.706 175.234 175.800 0.233 0.000 1.097 68 F CA -0.958 57.132 58.000 0.148 0.000 0.952 68 F CB 1.499 40.567 39.000 0.114 0.000 1.307 68 F HN 0.401 nan 8.300 nan 0.000 0.450 69 E N 1.957 122.348 120.200 0.318 0.000 2.227 69 E HA 0.207 4.558 4.350 0.002 0.000 0.282 69 E C -1.516 175.348 176.600 0.441 0.000 1.015 69 E CA -0.583 55.974 56.400 0.262 0.000 0.823 69 E CB 0.955 30.767 29.700 0.187 0.000 1.081 69 E HN 0.659 nan 8.360 nan 0.000 0.396 70 W N 2.407 123.824 121.300 0.195 0.000 2.367 70 W HA 0.166 4.827 4.660 0.002 0.000 0.369 70 W C 1.284 177.873 176.519 0.116 0.000 1.276 70 W CA -0.279 57.171 57.345 0.175 0.000 1.415 70 W CB 1.118 30.586 29.460 0.013 0.000 1.306 70 W HN 0.578 nan 8.180 nan 0.000 0.669 71 S N -0.160 115.115 115.700 -0.708 0.000 2.537 71 S HA -0.220 4.251 4.470 0.002 0.000 0.240 71 S C 0.730 175.134 174.600 -0.325 0.000 0.981 71 S CA 1.457 59.310 58.200 -0.578 0.000 0.948 71 S CB -0.525 62.178 63.200 -0.827 0.000 0.759 71 S HN 0.529 nan 8.310 nan 0.000 0.531 72 D N 0.016 120.342 120.400 -0.125 0.000 2.328 72 D HA 0.290 4.931 4.640 0.002 0.000 0.221 72 D C 1.358 177.695 176.300 0.063 0.000 1.072 72 D CA 0.390 54.404 54.000 0.022 0.000 0.850 72 D CB -0.674 40.239 40.800 0.187 0.000 0.922 72 D HN 0.463 nan 8.370 nan 0.000 0.516 73 G N 0.225 109.069 108.800 0.074 0.000 2.162 73 G HA2 -0.331 3.630 3.960 0.002 0.000 0.260 73 G HA3 -0.331 3.630 3.960 0.002 0.000 0.260 73 G C 0.307 175.256 174.900 0.082 0.000 0.976 73 G CA 0.008 45.152 45.100 0.073 0.000 0.655 73 G HN 0.446 nan 8.290 nan 0.000 0.533 74 R N -0.670 119.894 120.500 0.107 0.000 2.573 74 R HA 0.687 5.028 4.340 0.002 0.000 0.272 74 R C 0.114 176.435 176.300 0.035 0.000 1.009 74 R CA -0.776 55.294 56.100 -0.049 0.000 1.059 74 R CB 0.973 31.059 30.300 -0.356 0.000 1.112 74 R HN 0.224 nan 8.270 nan 0.000 0.517 75 I N 2.227 122.752 120.570 -0.075 0.000 2.353 75 I HA 0.251 4.422 4.170 0.002 0.000 0.293 75 I C -0.736 175.270 176.117 -0.185 0.000 0.992 75 I CA -0.254 61.029 61.300 -0.028 0.000 1.268 75 I CB 0.706 38.746 38.000 0.066 0.000 1.387 75 I HN 0.381 nan 8.210 nan 0.000 0.478 76 Y N 6.711 126.780 120.300 -0.385 0.000 2.562 76 Y HA 0.521 5.072 4.550 0.002 0.000 0.343 76 Y C -2.287 173.412 175.900 -0.336 0.000 1.025 76 Y CA -2.420 55.448 58.100 -0.387 0.000 1.082 76 Y CB 1.838 39.861 38.460 -0.730 0.000 1.264 76 Y HN 0.345 nan 8.280 nan 0.000 0.478 77 P HA 0.175 nan 4.420 nan 0.000 0.284 77 P C -0.623 176.967 177.300 0.483 0.000 1.258 77 P CA -0.481 62.814 63.100 0.325 0.000 0.824 77 P CB 1.496 33.473 31.700 0.462 0.000 1.038 78 T N -0.834 113.996 114.554 0.460 0.000 2.788 78 T HA 0.256 4.607 4.350 0.002 0.000 0.280 78 T C 1.653 176.663 174.700 0.517 0.000 0.984 78 T CA -0.707 61.642 62.100 0.415 0.000 0.972 78 T CB 0.093 69.093 68.868 0.219 0.000 1.039 78 T HN 0.209 nan 8.240 nan 0.000 0.530 79 L N 0.146 121.789 121.223 0.700 0.000 2.141 79 L HA -0.108 4.233 4.340 0.002 0.000 0.209 79 L C 2.983 180.072 176.870 0.363 0.000 1.094 79 L CA 1.124 56.247 54.840 0.473 0.000 0.763 79 L CB -0.640 41.702 42.059 0.472 0.000 0.908 79 L HN 0.675 nan 8.230 nan 0.000 0.437 80 Q N -0.859 119.120 119.800 0.298 0.000 2.124 80 Q HA -0.229 4.112 4.340 0.002 0.000 0.202 80 Q C 2.427 178.543 176.000 0.194 0.000 0.977 80 Q CA 1.812 57.714 55.803 0.165 0.000 0.850 80 Q CB -0.844 27.916 28.738 0.037 0.000 0.901 80 Q HN 0.537 nan 8.270 nan 0.000 0.429 81 C N -0.143 119.321 119.300 0.274 0.000 2.429 81 C HA -0.064 4.397 4.460 0.002 0.000 0.277 81 C C 2.252 177.506 174.990 0.439 0.000 1.262 81 C CA 0.530 59.773 59.018 0.375 0.000 1.733 81 C CB -0.982 26.984 27.740 0.376 0.000 2.010 81 C HN 0.541 nan 8.230 nan 0.000 0.483 82 L N 0.652 122.116 121.223 0.402 0.000 2.141 82 L HA -0.105 4.236 4.340 0.002 0.000 0.209 82 L C 2.720 179.752 176.870 0.270 0.000 1.094 82 L CA 1.792 56.867 54.840 0.392 0.000 0.763 82 L CB -0.811 41.428 42.059 0.300 0.000 0.908 82 L HN 0.434 nan 8.230 nan 0.000 0.437 83 K N 0.658 121.178 120.400 0.199 0.000 2.062 83 K HA -0.121 4.200 4.320 0.002 0.000 0.205 83 K C 2.153 178.767 176.600 0.024 0.000 1.051 83 K CA 1.257 57.612 56.287 0.114 0.000 0.941 83 K CB -0.018 32.544 32.500 0.104 0.000 0.719 83 K HN 0.228 nan 8.250 nan 0.000 0.440 84 A N -0.299 122.494 122.820 -0.046 0.000 1.970 84 A HA 0.007 4.328 4.320 0.002 0.000 0.216 84 A C 1.364 178.639 177.584 -0.516 0.000 1.170 84 A CA 0.934 52.775 52.037 -0.326 0.000 0.645 84 A CB -0.212 18.503 19.000 -0.475 0.000 0.816 84 A HN 0.355 nan 8.150 nan 0.000 0.447 85 F N -1.347 118.649 119.950 0.076 0.000 2.728 85 F HA 0.444 4.972 4.527 0.001 0.000 0.314 85 F C 1.405 177.306 175.800 0.167 0.000 1.094 85 F CA 0.347 58.375 58.000 0.046 0.000 1.217 85 F CB 0.326 39.251 39.000 -0.126 0.000 1.056 85 F HN 0.448 nan 8.300 nan 0.000 0.577 86 G N 0.687 109.697 108.800 0.350 0.000 2.698 86 G HA2 -0.118 3.842 3.960 0.002 0.000 0.225 86 G HA3 -0.118 3.842 3.960 0.002 0.000 0.225 86 G C 0.220 175.388 174.900 0.446 0.000 1.345 86 G CA -0.316 44.980 45.100 0.325 0.000 0.871 86 G HN 0.576 nan 8.290 nan 0.000 0.540 87 V N -3.849 116.223 119.914 0.264 0.000 3.432 87 V HA 0.453 4.574 4.120 0.002 0.000 0.298 87 V C 1.538 177.631 176.094 -0.003 0.000 1.464 87 V CA 1.735 64.078 62.300 0.071 0.000 1.046 87 V CB 0.812 32.649 31.823 0.024 0.000 0.887 87 V HN 0.768 nan 8.190 nan 0.000 0.441 88 D N 1.403 121.900 120.400 0.163 0.000 2.264 88 D HA -0.163 4.478 4.640 0.002 0.000 0.208 88 D C 1.810 178.204 176.300 0.157 0.000 0.966 88 D CA 1.770 55.850 54.000 0.133 0.000 0.864 88 D CB -0.054 40.837 40.800 0.151 0.000 0.933 88 D HN 0.799 nan 8.370 nan 0.000 0.499 89 W N 0.664 122.002 121.300 0.064 0.000 2.800 89 W HA 0.155 4.816 4.660 0.001 0.000 0.249 89 W C -0.313 176.273 176.519 0.112 0.000 1.294 89 W CA -0.191 57.185 57.345 0.051 0.000 1.402 89 W CB -1.094 28.360 29.460 -0.010 0.000 1.126 89 W HN -0.105 nan 8.180 nan 0.000 0.652 90 L N 1.969 122.888 121.223 -0.507 0.000 2.418 90 L HA 0.157 4.498 4.340 0.002 0.000 0.265 90 L C 1.840 178.651 176.870 -0.097 0.000 1.143 90 L CA -0.384 54.226 54.840 -0.384 0.000 0.809 90 L CB 0.639 42.420 42.059 -0.464 0.000 1.124 90 L HN -0.249 nan 8.230 nan 0.000 0.456 91 K N 0.850 121.223 120.400 -0.045 0.000 2.148 91 K HA 0.032 4.353 4.320 0.002 0.000 0.204 91 K C 0.657 177.327 176.600 0.118 0.000 1.050 91 K CA 0.867 57.178 56.287 0.040 0.000 0.942 91 K CB 0.061 32.587 32.500 0.043 0.000 0.724 91 K HN 0.845 nan 8.250 nan 0.000 0.446 92 G N -0.117 108.692 108.800 0.015 0.000 2.623 92 G HA2 0.451 4.412 3.960 0.002 0.000 0.290 92 G HA3 0.451 4.412 3.960 0.002 0.000 0.290 92 G C -1.562 173.284 174.900 -0.091 0.000 1.437 92 G CA -0.620 44.547 45.100 0.112 0.000 0.798 92 G HN -0.008 nan 8.290 nan 0.000 0.488 93 V N -2.643 117.284 119.914 0.021 0.000 3.078 93 V HA 0.914 5.035 4.120 0.002 0.000 0.311 93 V C -0.922 175.193 176.094 0.035 0.000 1.138 93 V CA -1.113 61.165 62.300 -0.036 0.000 1.007 93 V CB 1.610 33.424 31.823 -0.015 0.000 1.045 93 V HN 0.852 nan 8.190 nan 0.000 0.432 94 V N 3.616 123.526 119.914 -0.007 0.000 2.487 94 V HA 0.520 4.641 4.120 0.002 0.000 0.298 94 V C -0.188 175.897 176.094 -0.015 0.000 1.028 94 V CA -0.479 61.825 62.300 0.006 0.000 0.860 94 V CB 1.555 33.380 31.823 0.004 0.000 0.991 94 V HN 0.831 nan 8.190 nan 0.000 0.427 95 L N 5.587 126.785 121.223 -0.042 0.000 2.334 95 L HA 0.786 5.126 4.340 0.002 0.000 0.277 95 L C -0.130 176.730 176.870 -0.017 0.000 1.075 95 L CA -0.676 54.159 54.840 -0.008 0.000 0.804 95 L CB 1.659 43.711 42.059 -0.011 0.000 1.174 95 L HN 0.606 nan 8.230 nan 0.000 0.438 96 V N -1.493 118.474 119.914 0.088 0.000 3.040 96 V HA 0.587 4.708 4.120 0.002 0.000 0.312 96 V C -0.792 175.463 176.094 0.267 0.000 1.115 96 V CA -1.015 61.346 62.300 0.102 0.000 0.998 96 V CB 2.018 33.884 31.823 0.073 0.000 1.042 96 V HN 0.796 nan 8.190 nan 0.000 0.433 97 D N 1.301 121.816 120.400 0.192 0.000 2.398 97 D HA 0.164 4.805 4.640 0.002 0.000 0.247 97 D C 0.972 177.424 176.300 0.254 0.000 1.227 97 D CA -0.049 54.122 54.000 0.285 0.000 0.980 97 D CB 0.867 41.744 40.800 0.128 0.000 1.106 97 D HN 0.782 nan 8.370 nan 0.000 0.493 98 K N -0.153 120.397 120.400 0.250 0.000 2.026 98 K HA -0.128 4.193 4.320 0.002 0.000 0.208 98 K C 2.051 178.562 176.600 -0.148 0.000 1.048 98 K CA 1.535 57.760 56.287 -0.104 0.000 0.929 98 K CB -0.823 31.667 32.500 -0.017 0.000 0.713 98 K HN 0.588 nan 8.250 nan 0.000 0.439 99 G N 0.264 109.038 108.800 -0.044 0.000 2.442 99 G HA2 -0.257 3.704 3.960 0.002 0.000 0.219 99 G HA3 -0.257 3.704 3.960 0.002 0.000 0.219 99 G C 1.539 176.402 174.900 -0.062 0.000 1.141 99 G CA 0.946 46.014 45.100 -0.053 0.000 0.763 99 G HN 0.462 nan 8.290 nan 0.000 0.554 100 A N 0.985 123.784 122.820 -0.035 0.000 1.929 100 A HA 0.404 4.725 4.320 0.002 0.000 0.216 100 A C 2.790 180.332 177.584 -0.071 0.000 1.176 100 A CA 1.907 53.925 52.037 -0.032 0.000 0.628 100 A CB -0.650 18.353 19.000 0.005 0.000 0.816 100 A HN 0.697 nan 8.150 nan 0.000 0.444 101 A N 0.106 122.859 122.820 -0.113 0.000 1.902 101 A HA -0.094 4.227 4.320 0.002 0.000 0.217 101 A C 2.103 179.564 177.584 -0.205 0.000 1.181 101 A CA 1.556 53.486 52.037 -0.179 0.000 0.623 101 A CB -0.598 18.163 19.000 -0.398 0.000 0.818 101 A HN 0.480 nan 8.150 nan 0.000 0.443 102 I N -0.330 120.110 120.570 -0.217 0.000 2.226 102 I HA -0.272 3.899 4.170 0.002 0.000 0.245 102 I C 2.957 178.991 176.117 -0.137 0.000 1.100 102 I CA 1.023 62.215 61.300 -0.181 0.000 1.374 102 I CB -0.266 37.639 38.000 -0.159 0.000 1.057 102 I HN 0.362 nan 8.210 nan 0.000 0.413 103 A N 0.500 123.254 122.820 -0.110 0.000 1.902 103 A HA -0.172 4.149 4.320 0.002 0.000 0.217 103 A C 2.119 179.640 177.584 -0.104 0.000 1.181 103 A CA 1.425 53.408 52.037 -0.089 0.000 0.623 103 A CB -0.648 18.316 19.000 -0.060 0.000 0.818 103 A HN 0.282 nan 8.150 nan 0.000 0.443 104 L N -0.398 120.759 121.223 -0.109 0.000 2.046 104 L HA -0.073 4.268 4.340 0.002 0.000 0.208 104 L C 2.868 179.642 176.870 -0.161 0.000 1.077 104 L CA 1.801 56.567 54.840 -0.123 0.000 0.747 104 L CB -1.001 40.994 42.059 -0.107 0.000 0.896 104 L HN 0.389 nan 8.230 nan 0.000 0.432 105 A N -1.307 121.406 122.820 -0.179 0.000 2.172 105 A HA -0.158 4.163 4.320 0.002 0.000 0.216 105 A C 2.146 179.616 177.584 -0.191 0.000 1.154 105 A CA 1.190 53.094 52.037 -0.222 0.000 0.701 105 A CB -0.426 18.432 19.000 -0.236 0.000 0.789 105 A HN 0.421 nan 8.150 nan 0.000 0.465 106 K N -1.937 118.374 120.400 -0.149 0.000 2.367 106 K HA 0.266 4.587 4.320 0.002 0.000 0.194 106 K C 0.982 177.513 176.600 -0.115 0.000 1.027 106 K CA 0.516 56.732 56.287 -0.118 0.000 1.075 106 K CB 0.321 32.764 32.500 -0.095 0.000 0.845 106 K HN 0.570 nan 8.250 nan 0.000 0.529 107 G N 1.009 109.728 108.800 -0.136 0.000 2.168 107 G HA2 -0.201 3.760 3.960 0.002 0.000 0.197 107 G HA3 -0.201 3.760 3.960 0.002 0.000 0.197 107 G C 0.147 174.934 174.900 -0.188 0.000 0.997 107 G CA -0.136 44.876 45.100 -0.147 0.000 0.658 107 G HN 0.391 nan 8.290 nan 0.000 0.513 108 A N -0.110 122.614 122.820 -0.160 0.000 2.366 108 A HA 0.697 5.018 4.320 0.002 0.000 0.249 108 A C 0.427 177.895 177.584 -0.192 0.000 1.084 108 A CA 0.040 51.976 52.037 -0.168 0.000 0.794 108 A CB 0.219 19.171 19.000 -0.079 0.000 1.034 108 A HN 0.593 nan 8.150 nan 0.000 0.491 109 H N -0.931 118.126 119.070 -0.021 0.000 2.597 109 H HA 0.408 4.964 4.556 0.001 0.000 0.370 109 H C 0.272 175.588 175.328 -0.020 0.000 1.281 109 H CA -0.112 55.924 56.048 -0.020 0.000 1.422 109 H CB 0.604 30.364 29.762 -0.003 0.000 1.524 109 H HN 0.596 nan 8.280 nan 0.000 0.607 113 P HA -0.046 nan 4.420 nan 0.000 0.222 113 P C 1.417 178.751 177.300 0.057 0.000 1.147 113 P CA 1.644 64.782 63.100 0.065 0.000 0.790 113 P CB -0.069 31.659 31.700 0.046 0.000 0.780 114 G N -1.079 107.747 108.800 0.043 0.000 2.985 114 G HA2 0.063 4.024 3.960 0.002 0.000 0.209 114 G HA3 0.063 4.024 3.960 0.002 0.000 0.209 114 G C 0.281 175.189 174.900 0.013 0.000 1.165 114 G CA 0.029 45.148 45.100 0.031 0.000 0.776 114 G HN 0.139 nan 8.290 nan 0.000 0.541 115 V N 1.197 121.113 119.914 0.003 0.000 2.546 115 V HA 0.271 4.392 4.120 0.002 0.000 0.284 115 V C 1.140 177.092 176.094 -0.236 0.000 1.050 115 V CA -0.099 62.138 62.300 -0.105 0.000 0.981 115 V CB 1.682 33.450 31.823 -0.091 0.000 0.990 115 V HN 0.188 nan 8.190 nan 0.000 0.474 116 V N 1.043 120.722 119.914 -0.392 0.000 3.398 116 V HA 0.777 4.898 4.120 0.002 0.000 0.298 116 V C 0.467 176.154 176.094 -0.678 0.000 1.496 116 V CA 0.526 62.568 62.300 -0.430 0.000 1.044 116 V CB 0.248 31.930 31.823 -0.235 0.000 0.880 116 V HN 1.001 nan 8.190 nan 0.000 0.443 117 G N -0.506 107.796 108.800 -0.830 0.000 2.616 117 G HA2 0.569 4.530 3.960 0.002 0.000 0.294 117 G HA3 0.569 4.530 3.960 0.002 0.000 0.294 117 G C -1.929 172.796 174.900 -0.292 0.000 1.489 117 G CA -0.269 44.540 45.100 -0.484 0.000 0.836 117 G HN 0.368 nan 8.290 nan 0.000 0.527 118 V N 0.726 120.599 119.914 -0.068 0.000 2.638 118 V HA 0.663 4.784 4.120 0.002 0.000 0.306 118 V C -0.406 175.742 176.094 0.091 0.000 1.052 118 V CA -0.720 61.618 62.300 0.064 0.000 0.885 118 V CB 1.901 33.798 31.823 0.124 0.000 0.999 118 V HN 0.828 nan 8.190 nan 0.000 0.424 119 E N 1.884 122.163 120.200 0.132 0.000 2.288 119 E HA 0.733 5.084 4.350 0.002 0.000 0.268 119 E C 0.180 176.877 176.600 0.161 0.000 0.885 119 E CA 0.021 56.486 56.400 0.109 0.000 0.767 119 E CB 2.389 32.135 29.700 0.077 0.000 1.220 119 E HN 1.152 nan 8.360 nan 0.000 0.427 120 G N 1.299 110.163 108.800 0.107 0.000 2.660 120 G HA2 -0.150 3.811 3.960 0.002 0.000 0.215 120 G HA3 -0.150 3.811 3.960 0.002 0.000 0.215 120 G C -0.745 174.199 174.900 0.074 0.000 1.345 120 G CA -0.254 44.920 45.100 0.123 0.000 0.877 120 G HN 0.541 nan 8.290 nan 0.000 0.549 121 S N -0.292 115.464 115.700 0.094 0.000 2.614 121 S HA 0.882 5.353 4.470 0.002 0.000 0.288 121 S C -0.687 173.957 174.600 0.074 0.000 1.137 121 S CA 0.258 58.432 58.200 -0.044 0.000 0.992 121 S CB 0.523 63.709 63.200 -0.024 0.000 1.026 121 S HN 1.921 nan 8.310 nan 0.000 0.486 122 F N 0.490 120.437 119.950 -0.005 0.000 2.713 122 F HA 0.814 5.342 4.527 0.001 0.000 0.311 122 F C -0.398 175.400 175.800 -0.004 0.000 1.141 122 F CA -0.842 57.151 58.000 -0.011 0.000 0.939 122 F CB 0.938 39.927 39.000 -0.019 0.000 1.325 122 F HN 0.461 nan 8.300 nan 0.000 0.453 123 T N -1.729 112.981 114.554 0.260 0.000 2.940 123 T HA 0.515 4.866 4.350 0.002 0.000 0.288 123 T C -0.435 174.397 174.700 0.220 0.000 1.045 123 T CA -1.132 61.062 62.100 0.157 0.000 1.018 123 T CB 1.754 70.668 68.868 0.076 0.000 1.151 123 T HN 1.068 nan 8.240 nan 0.000 0.529 124 R N -0.145 120.443 120.500 0.147 0.000 2.566 124 R HA 0.327 4.668 4.340 0.002 0.000 0.273 124 R C 1.429 177.787 176.300 0.096 0.000 0.981 124 R CA 1.749 57.923 56.100 0.123 0.000 1.091 124 R CB -0.795 29.553 30.300 0.080 0.000 0.924 124 R HN 1.312 nan 8.270 nan 0.000 0.411 125 G N 2.593 111.439 108.800 0.076 0.000 2.234 125 G HA2 -0.229 3.732 3.960 0.002 0.000 0.235 125 G HA3 -0.229 3.732 3.960 0.002 0.000 0.235 125 G C -0.284 174.627 174.900 0.019 0.000 0.997 125 G CA 0.175 45.307 45.100 0.053 0.000 0.623 125 G HN 0.680 nan 8.290 nan 0.000 0.514 126 D N 0.506 120.919 120.400 0.022 0.000 2.362 126 D HA 0.454 5.095 4.640 0.002 0.000 0.242 126 D C 0.855 177.067 176.300 -0.147 0.000 1.132 126 D CA -0.074 53.897 54.000 -0.048 0.000 0.907 126 D CB 1.625 42.432 40.800 0.012 0.000 1.195 126 D HN 0.165 nan 8.370 nan 0.000 0.429 127 V N 2.207 121.981 119.914 -0.234 0.000 2.508 127 V HA 0.297 4.418 4.120 0.002 0.000 0.281 127 V C 0.592 176.545 176.094 -0.235 0.000 1.041 127 V CA -0.213 61.962 62.300 -0.209 0.000 1.016 127 V CB 0.873 32.510 31.823 -0.310 0.000 0.984 127 V HN 0.376 nan 8.190 nan 0.000 0.478 128 V N 2.151 121.929 119.914 -0.225 0.000 3.160 128 V HA 1.059 5.180 4.120 0.002 0.000 0.310 128 V C -0.290 175.704 176.094 -0.166 0.000 1.181 128 V CA -0.885 61.231 62.300 -0.307 0.000 1.047 128 V CB 1.985 33.450 31.823 -0.597 0.000 1.068 128 V HN 1.039 nan 8.190 nan 0.000 0.441 129 A N 1.058 123.788 122.820 -0.150 0.000 2.355 129 A HA 1.010 5.331 4.320 0.002 0.000 0.324 129 A C -0.017 177.528 177.584 -0.065 0.000 1.117 129 A CA -0.326 51.668 52.037 -0.071 0.000 0.785 129 A CB 1.486 20.463 19.000 -0.039 0.000 1.254 129 A HN 2.348 nan 8.150 nan 0.000 0.453 130 A N 1.472 124.270 122.820 -0.038 0.000 2.292 130 A HA 0.700 5.021 4.320 0.002 0.000 0.319 130 A C -1.046 176.541 177.584 0.003 0.000 1.206 130 A CA -0.266 51.757 52.037 -0.023 0.000 0.835 130 A CB 0.227 19.212 19.000 -0.025 0.000 1.164 130 A HN 0.709 nan 8.150 nan 0.000 0.505 131 L N 1.959 123.198 121.223 0.026 0.000 2.362 131 L HA 0.336 4.677 4.340 0.002 0.000 0.271 131 L C -0.405 176.537 176.870 0.120 0.000 1.002 131 L CA -0.507 54.368 54.840 0.057 0.000 0.818 131 L CB 1.466 43.549 42.059 0.039 0.000 1.298 131 L HN 0.673 nan 8.230 nan 0.000 0.420 132 Y N 1.966 122.248 120.300 -0.031 0.000 2.569 132 Y HA 0.023 4.574 4.550 0.002 0.000 0.332 132 Y C 1.585 177.451 175.900 -0.056 0.000 1.120 132 Y CA -0.354 57.721 58.100 -0.042 0.000 1.416 132 Y CB 0.388 38.800 38.460 -0.081 0.000 1.210 132 Y HN 0.852 nan 8.280 nan 0.000 0.528 133 H N 2.451 121.446 119.070 -0.125 0.000 2.352 133 H HA -0.137 4.420 4.556 0.001 0.000 0.299 133 H C 1.664 176.744 175.328 -0.412 0.000 1.097 133 H CA 1.967 57.875 56.048 -0.234 0.000 1.311 133 H CB 0.036 29.717 29.762 -0.136 0.000 1.377 133 H HN 0.613 nan 8.280 nan 0.000 0.504 134 E N 0.825 119.937 120.200 -1.814 0.000 2.077 134 E HA -0.127 4.223 4.350 0.002 0.000 0.193 134 E C 2.064 178.284 176.600 -0.633 0.000 0.989 134 E CA 2.350 58.017 56.400 -1.222 0.000 0.800 134 E CB -0.334 28.577 29.700 -1.316 0.000 0.746 134 E HN 0.744 nan 8.360 nan 0.000 0.452 135 T N -3.309 110.875 114.554 -0.618 0.000 3.044 135 T HA 0.283 4.634 4.350 0.002 0.000 0.260 135 T C 0.483 175.101 174.700 -0.137 0.000 1.019 135 T CA 0.036 61.990 62.100 -0.243 0.000 0.921 135 T CB -0.053 68.761 68.868 -0.090 0.000 1.053 135 T HN 0.177 nan 8.240 nan 0.000 0.533 136 R N 1.024 121.426 120.500 -0.162 0.000 3.641 136 R HA -0.115 4.226 4.340 0.002 0.000 0.286 136 R C -0.800 175.506 176.300 0.010 0.000 1.153 136 R CA 0.810 56.879 56.100 -0.052 0.000 0.775 136 R CB -2.715 27.568 30.300 -0.028 0.000 1.215 136 R HN 0.440 nan 8.270 nan 0.000 0.474 137 T N 2.110 116.688 114.554 0.041 0.000 2.779 137 T HA 0.261 4.612 4.350 0.002 0.000 0.296 137 T C -2.202 172.539 174.700 0.068 0.000 0.938 137 T CA -1.026 61.115 62.100 0.069 0.000 1.119 137 T CB 1.212 70.136 68.868 0.094 0.000 0.891 137 T HN -0.030 nan 8.240 nan 0.000 0.526 138 P HA 0.248 nan 4.420 nan 0.000 0.276 138 P C -0.355 176.949 177.300 0.007 0.000 1.235 138 P CA -0.417 62.713 63.100 0.050 0.000 0.772 138 P CB 0.571 32.323 31.700 0.087 0.000 0.871 142 G N 2.356 111.150 108.800 -0.010 0.000 2.570 142 G HA2 0.666 4.627 3.960 0.002 0.000 0.310 142 G HA3 0.666 4.627 3.960 0.002 0.000 0.310 142 G C -1.866 173.030 174.900 -0.006 0.000 1.266 142 G CA -0.286 44.774 45.100 -0.067 0.000 0.825 142 G HN 0.838 nan 8.290 nan 0.000 0.483 143 V N 1.084 120.984 119.914 -0.023 0.000 2.417 143 V HA 0.672 4.793 4.120 0.002 0.000 0.291 143 V C 0.789 176.867 176.094 -0.026 0.000 1.024 143 V CA -0.400 61.901 62.300 0.001 0.000 0.861 143 V CB 0.998 32.857 31.823 0.059 0.000 0.985 143 V HN 1.283 nan 8.190 nan 0.000 0.436 144 A N 3.491 126.274 122.820 -0.062 0.000 2.488 144 A HA 0.297 4.618 4.320 0.002 0.000 0.249 144 A C 0.916 178.536 177.584 0.059 0.000 1.083 144 A CA -0.016 52.013 52.037 -0.013 0.000 0.768 144 A CB 0.099 19.111 19.000 0.019 0.000 1.017 144 A HN 0.901 nan 8.150 nan 0.000 0.496 145 E N 0.610 120.852 120.200 0.069 0.000 2.472 145 E HA 0.126 4.477 4.350 0.002 0.000 0.196 145 E C 0.145 176.792 176.600 0.079 0.000 1.033 145 E CA 0.668 57.103 56.400 0.058 0.000 0.886 145 E CB 0.354 30.072 29.700 0.030 0.000 0.944 145 E HN 0.681 nan 8.360 nan 0.000 0.492 146 V N -1.624 118.365 119.914 0.125 0.000 3.114 146 V HA 0.418 4.539 4.120 0.002 0.000 0.308 146 V C -0.649 175.536 176.094 0.152 0.000 1.168 146 V CA -1.328 61.039 62.300 0.112 0.000 1.015 146 V CB 2.102 33.981 31.823 0.092 0.000 1.050 146 V HN -0.263 nan 8.190 nan 0.000 0.433 147 D N 1.646 122.084 120.400 0.063 0.000 2.382 147 D HA 0.250 4.891 4.640 0.002 0.000 0.240 147 D C 1.549 177.733 176.300 -0.193 0.000 1.146 147 D CA 0.694 54.681 54.000 -0.021 0.000 0.897 147 D CB 1.711 42.480 40.800 -0.052 0.000 1.197 147 D HN 0.922 nan 8.370 nan 0.000 0.432 148 S N 0.160 115.446 115.700 -0.689 0.000 2.383 148 S HA -0.224 4.247 4.470 0.002 0.000 0.229 148 S C 1.828 176.221 174.600 -0.345 0.000 1.030 148 S CA 1.455 59.093 58.200 -0.937 0.000 1.002 148 S CB -0.439 61.858 63.200 -1.505 0.000 0.829 148 S HN 0.498 nan 8.310 nan 0.000 0.467 149 S N 2.375 117.929 115.700 -0.243 0.000 2.428 149 S HA 0.238 4.708 4.470 0.002 0.000 0.230 149 S C 2.023 176.579 174.600 -0.074 0.000 1.014 149 S CA 0.569 58.694 58.200 -0.126 0.000 0.957 149 S CB -0.731 62.409 63.200 -0.101 0.000 0.784 149 S HN 0.756 nan 8.310 nan 0.000 0.499 150 A N 1.617 124.399 122.820 -0.063 0.000 1.929 150 A HA 0.227 4.548 4.320 0.002 0.000 0.216 150 A C 2.149 179.739 177.584 0.009 0.000 1.176 150 A CA 1.157 53.180 52.037 -0.023 0.000 0.628 150 A CB -0.762 18.234 19.000 -0.007 0.000 0.816 150 A HN 0.484 nan 8.150 nan 0.000 0.444 151 L N -0.086 121.155 121.223 0.030 0.000 2.083 151 L HA -0.118 4.223 4.340 0.002 0.000 0.209 151 L C 2.137 179.120 176.870 0.187 0.000 1.083 151 L CA 1.962 56.874 54.840 0.120 0.000 0.752 151 L CB -0.550 41.607 42.059 0.163 0.000 0.899 151 L HN 0.335 nan 8.230 nan 0.000 0.433 152 E N 0.132 120.401 120.200 0.115 0.000 2.130 152 E HA -0.244 4.107 4.350 0.002 0.000 0.196 152 E C 2.116 178.634 176.600 -0.137 0.000 0.998 152 E CA 1.388 57.844 56.400 0.094 0.000 0.806 152 E CB -0.062 29.649 29.700 0.019 0.000 0.738 152 E HN 0.604 nan 8.360 nan 0.000 0.459 153 K N 0.079 120.428 120.400 -0.086 0.000 2.067 153 K HA 0.040 4.361 4.320 0.002 0.000 0.203 153 K C 2.480 179.009 176.600 -0.118 0.000 1.048 153 K CA 0.430 56.642 56.287 -0.125 0.000 0.954 153 K CB -0.158 32.300 32.500 -0.071 0.000 0.737 153 K HN 0.076 nan 8.250 nan 0.000 0.444 154 L N 0.790 121.994 121.223 -0.030 0.000 2.083 154 L HA -0.215 4.126 4.340 0.002 0.000 0.209 154 L C 2.704 179.602 176.870 0.047 0.000 1.083 154 L CA 1.487 56.335 54.840 0.013 0.000 0.752 154 L CB -0.686 41.407 42.059 0.056 0.000 0.899 154 L HN 0.289 nan 8.230 nan 0.000 0.433 155 Y N -0.174 120.132 120.300 0.010 0.000 2.314 155 Y HA -0.098 4.453 4.550 0.001 0.000 0.293 155 Y C 2.498 178.400 175.900 0.003 0.000 1.129 155 Y CA 0.693 58.799 58.100 0.011 0.000 1.201 155 Y CB -0.458 38.013 38.460 0.019 0.000 0.999 155 Y HN -0.099 nan 8.280 nan 0.000 0.541 156 R N 0.707 120.869 120.500 -0.563 0.000 2.189 156 R HA -0.071 4.270 4.340 0.002 0.000 0.223 156 R C 1.553 177.760 176.300 -0.155 0.000 1.092 156 R CA 1.568 57.410 56.100 -0.431 0.000 0.989 156 R CB -0.147 29.851 30.300 -0.502 0.000 0.876 156 R HN 0.585 nan 8.270 nan 0.000 0.457 157 E N 0.338 120.477 120.200 -0.103 0.000 2.447 157 E HA 0.014 4.365 4.350 0.002 0.000 0.195 157 E C -0.158 176.438 176.600 -0.007 0.000 1.028 157 E CA -0.108 56.265 56.400 -0.046 0.000 0.876 157 E CB 0.451 30.129 29.700 -0.038 0.000 0.885 157 E HN -0.040 nan 8.360 nan 0.000 0.500 158 K N -0.008 120.405 120.400 0.022 0.000 3.077 158 K HA -0.196 4.125 4.320 0.002 0.000 0.264 158 K C -0.273 176.350 176.600 0.038 0.000 1.008 158 K CA 0.748 57.066 56.287 0.051 0.000 0.740 158 K CB -2.479 30.048 32.500 0.045 0.000 1.273 158 K HN 0.277 nan 8.250 nan 0.000 0.477 159 A N 0.983 123.824 122.820 0.035 0.000 2.466 159 A HA 0.329 4.650 4.320 0.002 0.000 0.238 159 A C 0.624 178.230 177.584 0.036 0.000 1.074 159 A CA 0.152 52.206 52.037 0.028 0.000 0.774 159 A CB 0.352 19.368 19.000 0.026 0.000 1.015 159 A HN 0.303 nan 8.150 nan 0.000 0.498 160 R N -0.214 120.303 120.500 0.028 0.000 2.500 160 R HA 0.717 5.058 4.340 0.002 0.000 0.277 160 R C 0.578 176.895 176.300 0.029 0.000 1.026 160 R CA 0.608 56.725 56.100 0.029 0.000 1.058 160 R CB 1.072 31.385 30.300 0.023 0.000 1.078 160 R HN 1.730 nan 8.270 nan 0.000 0.509 161 G N 0.500 109.319 108.800 0.031 0.000 2.339 161 G HA2 -0.000 3.961 3.960 0.002 0.000 0.381 161 G HA3 -0.000 3.961 3.960 0.002 0.000 0.381 161 G C -1.544 173.375 174.900 0.032 0.000 1.400 161 G CA -1.135 43.981 45.100 0.028 0.000 1.002 161 G HN 0.540 nan 8.290 nan 0.000 0.633 162 R N 0.321 120.833 120.500 0.020 0.000 2.340 162 R HA 0.625 4.966 4.340 0.002 0.000 0.300 162 R C 1.282 177.600 176.300 0.031 0.000 1.069 162 R CA 0.757 56.867 56.100 0.016 0.000 0.984 162 R CB 0.979 31.261 30.300 -0.031 0.000 1.003 162 R HN 1.002 nan 8.270 nan 0.000 0.459 163 A N 4.242 127.089 122.820 0.045 0.000 1.942 163 A HA 0.210 4.530 4.320 0.002 0.000 0.209 163 A C -0.106 177.509 177.584 0.050 0.000 1.214 163 A CA 0.473 52.548 52.037 0.063 0.000 0.686 163 A CB 0.623 19.666 19.000 0.073 0.000 0.871 163 A HN 0.419 nan 8.150 nan 0.000 0.460 164 V N 0.037 119.970 119.914 0.032 0.000 2.733 164 V HA 0.381 4.502 4.120 0.002 0.000 0.306 164 V C -0.395 175.719 176.094 0.033 0.000 1.084 164 V CA -0.799 61.508 62.300 0.012 0.000 0.905 164 V CB 1.742 33.557 31.823 -0.013 0.000 1.010 164 V HN 0.508 nan 8.190 nan 0.000 0.424 165 R N 3.936 124.442 120.500 0.010 0.000 2.234 165 R HA 0.378 4.719 4.340 0.002 0.000 0.324 165 R C 0.367 176.735 176.300 0.113 0.000 1.054 165 R CA -0.548 55.577 56.100 0.041 0.000 0.912 165 R CB 0.615 30.894 30.300 -0.035 0.000 1.030 165 R HN 0.791 nan 8.270 nan 0.000 0.455 166 R N 3.861 124.566 120.500 0.341 0.000 2.522 166 R HA 0.008 4.349 4.340 0.002 0.000 0.284 166 R C -0.374 175.845 176.300 -0.134 0.000 1.032 166 R CA 0.106 56.233 56.100 0.045 0.000 1.049 166 R CB 0.772 31.025 30.300 -0.080 0.000 0.956 166 R HN 0.598 nan 8.270 nan 0.000 0.422 167 V N 3.585 123.312 119.914 -0.312 0.000 2.911 167 V HA 0.111 4.232 4.120 0.002 0.000 0.237 167 V C 0.463 176.382 176.094 -0.292 0.000 1.156 167 V CA 0.634 62.514 62.300 -0.701 0.000 1.180 167 V CB -0.037 31.051 31.823 -1.226 0.000 0.932 167 V HN 0.826 nan 8.190 nan 0.000 0.483 168 H N 1.460 120.406 119.070 -0.206 0.000 2.865 168 H HA 0.656 5.213 4.556 0.001 0.000 0.362 168 H C -1.180 174.130 175.328 -0.029 0.000 1.114 168 H CA -0.696 55.310 56.048 -0.070 0.000 1.208 168 H CB 2.322 32.119 29.762 0.057 0.000 1.727 168 H HN 0.385 nan 8.280 nan 0.000 0.534 169 R N 3.396 123.610 120.500 -0.476 0.000 2.764 169 R HA 0.320 4.661 4.340 0.002 0.000 0.270 169 R C -1.570 174.412 176.300 -0.529 0.000 1.014 169 R CA -1.050 54.775 56.100 -0.457 0.000 0.904 169 R CB 0.635 30.780 30.300 -0.258 0.000 1.236 169 R HN 0.470 nan 8.270 nan 0.000 0.466 170 L N 1.997 122.883 121.223 -0.560 0.000 2.628 170 L HA 0.207 4.548 4.340 0.002 0.000 0.274 170 L C 0.842 177.234 176.870 -0.795 0.000 1.209 170 L CA 2.132 56.421 54.840 -0.918 0.000 0.930 170 L CB 0.211 41.858 42.059 -0.687 0.000 1.183 170 L HN 1.098 nan 8.230 nan 0.000 0.492 171 G N 2.084 110.314 108.800 -0.951 0.000 2.175 171 G HA2 -0.278 3.683 3.960 0.002 0.000 0.244 171 G HA3 -0.278 3.683 3.960 0.002 0.000 0.244 171 G C -0.003 174.902 174.900 0.008 0.000 0.982 171 G CA 0.201 45.109 45.100 -0.319 0.000 0.641 171 G HN 0.844 nan 8.290 nan 0.000 0.527 172 D N 0.188 120.621 120.400 0.055 0.000 2.398 172 D HA 0.666 5.307 4.640 0.002 0.000 0.247 172 D C 1.691 178.112 176.300 0.201 0.000 1.227 172 D CA 0.500 54.567 54.000 0.111 0.000 0.980 172 D CB 0.252 41.105 40.800 0.088 0.000 1.106 172 D HN 0.719 nan 8.370 nan 0.000 0.493 173 A N -0.047 122.867 122.820 0.156 0.000 1.908 173 A HA -0.162 4.159 4.320 0.002 0.000 0.218 173 A C 2.061 179.674 177.584 0.048 0.000 1.181 173 A CA 1.870 53.982 52.037 0.125 0.000 0.627 173 A CB -1.016 18.100 19.000 0.193 0.000 0.818 173 A HN 0.586 nan 8.150 nan 0.000 0.445 174 L N -1.804 119.491 121.223 0.120 0.000 2.083 174 L HA -0.100 4.240 4.340 0.002 0.000 0.209 174 L C 2.131 179.005 176.870 0.006 0.000 1.083 174 L CA 2.194 57.018 54.840 -0.027 0.000 0.752 174 L CB -0.747 41.218 42.059 -0.158 0.000 0.899 174 L HN 0.615 nan 8.230 nan 0.000 0.433 175 W N 0.664 122.024 121.300 0.099 0.000 2.358 175 W HA -0.178 4.483 4.660 0.001 0.000 0.303 175 W C 2.358 178.887 176.519 0.018 0.000 1.208 175 W CA 1.916 59.353 57.345 0.153 0.000 1.274 175 W CB 0.069 29.590 29.460 0.101 0.000 1.138 175 W HN 0.151 nan 8.180 nan 0.000 0.515 176 E N 0.102 120.384 120.200 0.137 0.000 2.072 176 E HA -0.217 4.134 4.350 0.002 0.000 0.191 176 E C 2.080 178.556 176.600 -0.208 0.000 0.985 176 E CA 1.445 57.828 56.400 -0.027 0.000 0.801 176 E CB -1.190 28.575 29.700 0.109 0.000 0.750 176 E HN 0.367 nan 8.360 nan 0.000 0.452 177 L N 1.139 122.222 121.223 -0.233 0.000 2.012 177 L HA -0.108 4.233 4.340 0.002 0.000 0.210 177 L C 2.213 178.914 176.870 -0.281 0.000 1.073 177 L CA 2.235 56.894 54.840 -0.302 0.000 0.748 177 L CB -0.747 41.011 42.059 -0.502 0.000 0.891 177 L HN 0.037 nan 8.230 nan 0.000 0.431 178 A N -1.318 121.320 122.820 -0.303 0.000 1.933 178 A HA -0.202 4.119 4.320 0.002 0.000 0.218 178 A C 2.192 179.570 177.584 -0.343 0.000 1.175 178 A CA 1.462 53.328 52.037 -0.284 0.000 0.628 178 A CB -0.577 18.268 19.000 -0.257 0.000 0.814 178 A HN 0.594 nan 8.150 nan 0.000 0.444 179 Q N -0.595 118.887 119.800 -0.530 0.000 2.096 179 Q HA -0.208 4.132 4.340 0.002 0.000 0.204 179 Q C 1.949 177.777 176.000 -0.287 0.000 0.982 179 Q CA 1.989 57.480 55.803 -0.521 0.000 0.850 179 Q CB -0.287 28.010 28.738 -0.735 0.000 0.901 179 Q HN 0.765 nan 8.270 nan 0.000 0.422 180 E N -0.315 119.745 120.200 -0.234 0.000 2.112 180 E HA -0.056 4.295 4.350 0.002 0.000 0.190 180 E C 1.978 178.495 176.600 -0.140 0.000 0.979 180 E CA 0.397 56.709 56.400 -0.147 0.000 0.814 180 E CB 0.031 29.669 29.700 -0.104 0.000 0.762 180 E HN 0.054 nan 8.360 nan 0.000 0.460 181 V N 0.061 119.880 119.914 -0.159 0.000 2.343 181 V HA -0.196 3.925 4.120 0.002 0.000 0.247 181 V C 2.244 178.257 176.094 -0.135 0.000 1.051 181 V CA 1.944 64.158 62.300 -0.142 0.000 1.036 181 V CB -0.979 30.765 31.823 -0.131 0.000 0.654 181 V HN 0.480 nan 8.190 nan 0.000 0.451 182 G N -0.378 108.338 108.800 -0.140 0.000 2.432 182 G HA2 -0.179 3.782 3.960 0.002 0.000 0.219 182 G HA3 -0.179 3.782 3.960 0.002 0.000 0.219 182 G C 1.015 175.851 174.900 -0.107 0.000 1.135 182 G CA 0.462 45.490 45.100 -0.120 0.000 0.767 182 G HN 0.368 nan 8.290 nan 0.000 0.550 183 K N 0.000 120.334 120.400 -0.110 0.000 2.780 183 K HA 0.000 4.321 4.320 0.002 0.000 0.191 183 K CA 0.000 56.235 56.287 -0.087 0.000 0.838 183 K CB 0.000 32.454 32.500 -0.077 0.000 1.064 183 K HN 0.000 nan 8.250 nan 0.000 0.543