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 2cx1_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 0.000 175.324 175.328 -0.006 0.000 0.993 0 H CA 0.000 56.045 56.048 -0.004 0.000 1.023 0 H CB 0.000 29.758 29.762 -0.006 0.000 1.292 3 W N 1.787 123.066 121.300 -0.035 0.000 2.647 3 W HA 0.885 5.546 4.660 0.001 0.000 0.328 3 W C -1.124 175.369 176.519 -0.042 0.000 1.018 3 W CA -0.237 57.089 57.345 -0.031 0.000 1.245 3 W CB 2.043 31.491 29.460 -0.021 0.000 1.356 3 W HN 1.075 nan 8.180 nan 0.000 0.443 4 A N 5.015 127.964 122.820 0.215 0.000 2.350 4 A HA 0.744 5.065 4.320 0.002 0.000 0.318 4 A C -0.411 177.282 177.584 0.182 0.000 1.132 4 A CA -0.968 51.153 52.037 0.140 0.000 0.811 4 A CB 1.571 20.563 19.000 -0.014 0.000 1.313 4 A HN 0.663 nan 8.150 nan 0.000 0.454 5 R N 0.325 120.902 120.500 0.128 0.000 2.679 5 R HA 0.311 4.652 4.340 0.002 0.000 0.268 5 R C 0.323 176.683 176.300 0.100 0.000 1.044 5 R CA 0.603 56.779 56.100 0.128 0.000 1.105 5 R CB -0.160 30.210 30.300 0.116 0.000 0.989 5 R HN 0.852 nan 8.270 nan 0.000 0.447 6 L N 1.311 122.594 121.223 0.100 0.000 3.530 6 L HA -0.420 3.921 4.340 0.002 0.000 0.357 6 L C 1.702 178.604 176.870 0.053 0.000 2.051 6 L CA 1.721 56.608 54.840 0.077 0.000 2.804 6 L CB -1.880 40.226 42.059 0.078 0.000 1.640 6 L HN 0.697 nan 8.230 nan 0.000 0.757 7 V N -2.641 117.281 119.914 0.013 0.000 3.052 7 V HA 0.554 4.675 4.120 0.002 0.000 0.254 7 V C 1.475 177.512 176.094 -0.095 0.000 1.100 7 V CA 1.474 63.754 62.300 -0.033 0.000 1.112 7 V CB -0.148 31.591 31.823 -0.140 0.000 0.738 7 V HN 1.246 nan 8.190 nan 0.000 0.469 8 G N 0.804 109.546 108.800 -0.095 0.000 2.525 8 G HA2 -0.253 3.708 3.960 0.002 0.000 0.248 8 G HA3 -0.253 3.708 3.960 0.002 0.000 0.248 8 G C -0.522 173.898 174.900 -0.801 0.000 1.238 8 G CA 0.062 44.953 45.100 -0.348 0.000 0.926 8 G HN 1.061 nan 8.290 nan 0.000 0.574 9 L N 1.380 121.818 121.223 -1.308 0.000 2.455 9 L HA 0.604 4.945 4.340 0.002 0.000 0.272 9 L C 0.810 177.400 176.870 -0.467 0.000 1.174 9 L CA 1.103 55.298 54.840 -1.075 0.000 0.869 9 L CB 0.378 41.740 42.059 -1.160 0.000 1.130 9 L HN 1.840 nan 8.230 nan 0.000 0.474 10 A N 6.334 128.986 122.820 -0.280 0.000 2.356 10 A HA 0.717 5.038 4.320 0.002 0.000 0.310 10 A C -0.494 177.038 177.584 -0.087 0.000 1.075 10 A CA -0.807 51.137 52.037 -0.154 0.000 0.746 10 A CB 0.844 19.765 19.000 -0.131 0.000 1.221 10 A HN 0.759 nan 8.150 nan 0.000 0.443 11 R N 1.465 121.929 120.500 -0.060 0.000 2.265 11 R HA 0.519 4.860 4.340 0.002 0.000 0.319 11 R C -1.297 174.993 176.300 -0.016 0.000 1.006 11 R CA -0.612 55.469 56.100 -0.031 0.000 0.880 11 R CB 0.991 31.272 30.300 -0.031 0.000 1.077 11 R HN 0.488 nan 8.270 nan 0.000 0.454 12 L N 2.340 123.559 121.223 -0.007 0.000 2.325 12 L HA 0.377 4.718 4.340 0.002 0.000 0.278 12 L C -0.140 176.702 176.870 -0.047 0.000 1.023 12 L CA -0.174 54.660 54.840 -0.010 0.000 0.811 12 L CB 1.698 43.770 42.059 0.022 0.000 1.249 12 L HN 0.566 nan 8.230 nan 0.000 0.431 13 E N 1.663 121.838 120.200 -0.042 0.000 2.241 13 E HA 0.767 5.118 4.350 0.002 0.000 0.263 13 E C -1.280 175.289 176.600 -0.051 0.000 0.882 13 E CA -0.664 55.700 56.400 -0.060 0.000 0.769 13 E CB 2.199 31.878 29.700 -0.036 0.000 1.185 13 E HN 0.654 nan 8.360 nan 0.000 0.415 14 A N 3.472 126.246 122.820 -0.077 0.000 2.401 14 A HA 0.889 5.210 4.320 0.002 0.000 0.310 14 A C -0.810 176.747 177.584 -0.045 0.000 1.075 14 A CA -0.799 51.209 52.037 -0.049 0.000 0.746 14 A CB 1.321 20.294 19.000 -0.045 0.000 1.277 14 A HN 0.735 nan 8.150 nan 0.000 0.425 15 R N 0.372 120.856 120.500 -0.026 0.000 2.692 15 R HA 0.777 5.118 4.340 0.002 0.000 0.269 15 R C -0.454 175.837 176.300 -0.016 0.000 1.030 15 R CA -0.400 55.687 56.100 -0.022 0.000 0.882 15 R CB 1.358 31.647 30.300 -0.018 0.000 1.250 15 R HN 1.206 nan 8.270 nan 0.000 0.465 16 A N 2.324 125.134 122.820 -0.016 0.000 2.386 16 A HA 0.407 4.728 4.320 0.002 0.000 0.248 16 A C 0.148 177.724 177.584 -0.014 0.000 1.082 16 A CA -0.667 51.359 52.037 -0.017 0.000 0.789 16 A CB 0.274 19.265 19.000 -0.014 0.000 1.025 16 A HN 0.578 nan 8.150 nan 0.000 0.490 17 L N 1.735 122.947 121.223 -0.018 0.000 2.452 17 L HA 0.230 4.571 4.340 0.002 0.000 0.267 17 L C 1.305 178.173 176.870 -0.005 0.000 1.188 17 L CA -0.268 54.566 54.840 -0.010 0.000 0.821 17 L CB 1.002 43.053 42.059 -0.014 0.000 1.102 17 L HN 0.980 nan 8.230 nan 0.000 0.470 18 S N 1.412 117.114 115.700 0.002 0.000 2.624 18 S HA 0.096 4.567 4.470 0.002 0.000 0.263 18 S C 0.885 175.489 174.600 0.008 0.000 1.287 18 S CA -0.534 57.669 58.200 0.004 0.000 0.990 18 S CB 1.281 64.485 63.200 0.007 0.000 0.950 18 S HN 0.714 nan 8.310 nan 0.000 0.561 19 K N 0.888 121.294 120.400 0.009 0.000 2.057 19 K HA -0.161 4.160 4.320 0.002 0.000 0.207 19 K C 2.182 178.792 176.600 0.017 0.000 1.049 19 K CA 1.578 57.872 56.287 0.013 0.000 0.931 19 K CB -0.314 32.192 32.500 0.011 0.000 0.714 19 K HN 0.721 nan 8.250 nan 0.000 0.440 20 K N 0.770 121.179 120.400 0.015 0.000 2.057 20 K HA -0.178 4.143 4.320 0.002 0.000 0.207 20 K C 1.700 178.314 176.600 0.023 0.000 1.049 20 K CA 1.818 58.116 56.287 0.018 0.000 0.931 20 K CB 0.041 32.550 32.500 0.015 0.000 0.714 20 K HN 0.257 nan 8.250 nan 0.000 0.440 21 E N 0.065 120.278 120.200 0.022 0.000 2.106 21 E HA -0.189 4.162 4.350 0.002 0.000 0.192 21 E C 2.203 178.824 176.600 0.035 0.000 0.984 21 E CA 0.813 57.229 56.400 0.028 0.000 0.806 21 E CB -0.045 29.668 29.700 0.022 0.000 0.750 21 E HN 0.256 nan 8.360 nan 0.000 0.458 22 R N 1.264 121.782 120.500 0.031 0.000 2.081 22 R HA -0.150 4.191 4.340 0.002 0.000 0.235 22 R C 2.422 178.759 176.300 0.062 0.000 1.131 22 R CA 1.490 57.618 56.100 0.046 0.000 0.960 22 R CB -0.062 30.260 30.300 0.037 0.000 0.856 22 R HN -0.005 nan 8.270 nan 0.000 0.436 23 R N -0.191 120.336 120.500 0.045 0.000 2.081 23 R HA -0.116 4.225 4.340 0.002 0.000 0.235 23 R C 2.377 178.704 176.300 0.045 0.000 1.131 23 R CA 1.940 58.065 56.100 0.041 0.000 0.960 23 R CB -0.388 29.929 30.300 0.028 0.000 0.856 23 R HN 0.183 nan 8.270 nan 0.000 0.436 24 S N 0.338 116.064 115.700 0.045 0.000 2.368 24 S HA -0.146 4.325 4.470 0.002 0.000 0.225 24 S C 1.932 176.572 174.600 0.067 0.000 1.030 24 S CA 1.237 59.467 58.200 0.049 0.000 0.999 24 S CB -0.326 62.901 63.200 0.045 0.000 0.844 24 S HN 0.386 nan 8.310 nan 0.000 0.459 25 L N 1.761 123.030 121.223 0.077 0.000 2.012 25 L HA -0.008 4.333 4.340 0.002 0.000 0.210 25 L C 2.179 179.119 176.870 0.115 0.000 1.073 25 L CA 1.865 56.767 54.840 0.104 0.000 0.748 25 L CB -0.700 41.426 42.059 0.113 0.000 0.891 25 L HN 0.420 nan 8.230 nan 0.000 0.431 26 L N -0.784 120.498 121.223 0.098 0.000 2.083 26 L HA -0.157 4.184 4.340 0.002 0.000 0.209 26 L C 2.610 179.509 176.870 0.049 0.000 1.083 26 L CA 1.100 55.975 54.840 0.058 0.000 0.752 26 L CB -0.805 41.269 42.059 0.025 0.000 0.899 26 L HN 0.343 nan 8.230 nan 0.000 0.433 27 E N 0.369 120.599 120.200 0.049 0.000 2.150 27 E HA -0.148 4.203 4.350 0.002 0.000 0.193 27 E C 2.280 178.917 176.600 0.060 0.000 0.985 27 E CA 0.867 57.288 56.400 0.036 0.000 0.814 27 E CB -0.004 29.714 29.700 0.030 0.000 0.752 27 E HN 0.490 nan 8.360 nan 0.000 0.466 28 R N 0.105 120.666 120.500 0.102 0.000 2.193 28 R HA 0.069 4.410 4.340 0.002 0.000 0.213 28 R C 2.390 178.847 176.300 0.260 0.000 1.055 28 R CA 0.410 56.608 56.100 0.164 0.000 0.995 28 R CB 0.016 30.408 30.300 0.154 0.000 0.893 28 R HN 0.127 nan 8.270 nan 0.000 0.459 29 L N 0.159 121.522 121.223 0.233 0.000 2.162 29 L HA -0.027 4.314 4.340 0.002 0.000 0.205 29 L C 2.021 179.076 176.870 0.309 0.000 1.086 29 L CA 0.930 55.994 54.840 0.373 0.000 0.778 29 L CB -0.235 41.981 42.059 0.262 0.000 0.928 29 L HN 0.030 nan 8.230 nan 0.000 0.446 30 K N 0.402 120.871 120.400 0.114 0.000 2.074 30 K HA -0.188 4.133 4.320 0.002 0.000 0.209 30 K C -0.408 176.136 176.600 -0.094 0.000 1.048 30 K CA 1.641 57.943 56.287 0.026 0.000 0.926 30 K CB -1.054 31.433 32.500 -0.021 0.000 0.713 30 K HN 0.282 nan 8.250 nan 0.000 0.444 31 P HA -0.123 nan 4.420 nan 0.000 0.223 31 P C 0.340 177.202 177.300 -0.730 0.000 1.151 31 P CA 1.156 63.887 63.100 -0.615 0.000 0.787 31 P CB 0.118 31.209 31.700 -1.014 0.000 0.788 32 Y N -3.728 116.434 120.300 -0.230 0.000 2.467 32 Y HA 0.269 4.820 4.550 0.002 0.000 0.250 32 Y C 0.383 175.753 175.900 -0.883 0.000 1.155 32 Y CA -0.342 57.413 58.100 -0.575 0.000 1.249 32 Y CB -0.018 37.960 38.460 -0.803 0.000 1.146 32 Y HN -0.117 nan 8.280 nan 0.000 0.524 33 Y N -1.873 118.484 120.300 0.094 0.000 2.609 33 Y HA 0.315 4.866 4.550 0.002 0.000 0.342 33 Y C 1.384 177.327 175.900 0.071 0.000 1.058 33 Y CA -1.508 56.637 58.100 0.075 0.000 1.055 33 Y CB 1.107 39.706 38.460 0.231 0.000 1.292 33 Y HN -0.301 nan 8.280 nan 0.000 0.476 34 T N 0.870 115.571 114.554 0.245 0.000 2.746 34 T HA -0.071 4.280 4.350 0.002 0.000 0.267 34 T C 0.282 175.076 174.700 0.157 0.000 1.039 34 T CA 1.595 63.790 62.100 0.159 0.000 1.142 34 T CB -0.162 68.793 68.868 0.145 0.000 0.866 34 T HN 0.652 nan 8.240 nan 0.000 0.444 35 R N -0.770 119.867 120.500 0.228 0.000 2.733 35 R HA 0.467 4.808 4.340 0.002 0.000 0.272 35 R C -1.743 174.583 176.300 0.043 0.000 1.029 35 R CA -1.020 55.141 56.100 0.102 0.000 0.888 35 R CB 0.593 30.924 30.300 0.052 0.000 1.251 35 R HN -0.118 nan 8.270 nan 0.000 0.464 36 I N 2.941 123.401 120.570 -0.183 0.000 2.452 36 I HA 0.139 4.310 4.170 0.002 0.000 0.287 36 I C -1.175 174.529 176.117 -0.689 0.000 1.079 36 I CA -2.630 58.358 61.300 -0.520 0.000 1.387 36 I CB 0.775 38.376 38.000 -0.664 0.000 1.404 36 I HN 0.689 nan 8.210 nan 0.000 0.522 37 P HA -0.074 nan 4.420 nan 0.000 0.225 37 P C 0.052 176.727 177.300 -1.042 0.000 1.156 37 P CA 0.940 63.364 63.100 -1.128 0.000 0.787 37 P CB 0.138 30.668 31.700 -1.950 0.000 0.802 38 F N -0.796 118.633 119.950 -0.869 0.000 2.483 38 F HA 0.726 5.253 4.527 0.001 0.000 0.329 38 F C 0.543 176.181 175.800 -0.270 0.000 1.064 38 F CA -1.975 55.670 58.000 -0.592 0.000 0.986 38 F CB 0.081 38.747 39.000 -0.557 0.000 1.218 38 F HN -0.301 nan 8.300 nan 0.000 0.484 39 S N 0.149 115.923 115.700 0.124 0.000 2.600 39 S HA 0.158 4.629 4.470 0.002 0.000 0.265 39 S C 0.788 175.484 174.600 0.159 0.000 1.325 39 S CA -0.274 57.977 58.200 0.086 0.000 1.002 39 S CB 0.730 63.984 63.200 0.090 0.000 0.921 39 S HN 0.727 nan 8.310 nan 0.000 0.554 40 E N 1.476 121.721 120.200 0.076 0.000 2.418 40 E HA 0.023 4.374 4.350 0.002 0.000 0.197 40 E C 1.305 177.948 176.600 0.073 0.000 1.026 40 E CA 0.862 57.311 56.400 0.081 0.000 0.862 40 E CB 0.048 29.770 29.700 0.036 0.000 0.799 40 E HN 0.574 nan 8.360 nan 0.000 0.518 41 K N 0.301 120.741 120.400 0.066 0.000 2.393 41 K HA 0.264 4.585 4.320 0.002 0.000 0.193 41 K C 0.422 177.047 176.600 0.042 0.000 1.026 41 K CA 0.072 56.386 56.287 0.045 0.000 1.064 41 K CB 0.622 33.144 32.500 0.036 0.000 0.833 41 K HN 0.017 nan 8.250 nan 0.000 0.521 42 A N 2.144 125.002 122.820 0.064 0.000 2.511 42 A HA -0.016 4.305 4.320 0.002 0.000 0.242 42 A C -0.389 177.167 177.584 -0.047 0.000 1.069 42 A CA -0.157 51.892 52.037 0.021 0.000 0.763 42 A CB 0.141 19.160 19.000 0.031 0.000 1.001 42 A HN 0.138 nan 8.150 nan 0.000 0.498 43 D N 1.742 122.110 120.400 -0.053 0.000 2.325 43 D HA 0.389 5.030 4.640 0.002 0.000 0.251 43 D C -0.948 175.282 176.300 -0.116 0.000 1.196 43 D CA -0.015 53.947 54.000 -0.063 0.000 0.866 43 D CB 0.273 41.051 40.800 -0.036 0.000 1.101 43 D HN 0.147 nan 8.370 nan 0.000 0.476 44 L N 4.733 125.876 121.223 -0.134 0.000 2.282 44 L HA 0.522 4.863 4.340 0.002 0.000 0.288 44 L C 0.356 177.171 176.870 -0.092 0.000 1.033 44 L CA -0.247 54.491 54.840 -0.170 0.000 0.807 44 L CB 1.295 43.220 42.059 -0.224 0.000 1.209 44 L HN 0.393 nan 8.230 nan 0.000 0.423 45 R N 2.664 123.118 120.500 -0.076 0.000 2.771 45 R HA 0.668 5.009 4.340 0.002 0.000 0.274 45 R C -1.551 174.735 176.300 -0.024 0.000 0.987 45 R CA -1.126 54.950 56.100 -0.039 0.000 0.908 45 R CB 2.388 32.673 30.300 -0.026 0.000 1.213 45 R HN 0.295 nan 8.270 nan 0.000 0.468 46 L N 2.142 123.360 121.223 -0.009 0.000 2.272 46 L HA 0.450 4.791 4.340 0.002 0.000 0.289 46 L C -1.200 175.677 176.870 0.011 0.000 1.032 46 L CA -0.414 54.432 54.840 0.009 0.000 0.810 46 L CB 1.820 43.888 42.059 0.014 0.000 1.205 46 L HN 0.349 nan 8.230 nan 0.000 0.422 47 V N 5.453 125.380 119.914 0.022 0.000 2.409 47 V HA 0.469 4.590 4.120 0.002 0.000 0.291 47 V C -0.202 175.913 176.094 0.036 0.000 1.020 47 V CA -0.835 61.477 62.300 0.020 0.000 0.848 47 V CB 1.463 33.298 31.823 0.020 0.000 0.990 47 V HN 0.647 nan 8.190 nan 0.000 0.430 48 K N 3.548 123.964 120.400 0.028 0.000 2.213 48 K HA 0.813 5.134 4.320 0.002 0.000 0.270 48 K C -0.417 176.207 176.600 0.041 0.000 1.002 48 K CA -0.373 55.941 56.287 0.044 0.000 0.868 48 K CB 2.183 34.699 32.500 0.028 0.000 1.093 48 K HN 0.769 nan 8.250 nan 0.000 0.454 49 A N 3.549 126.413 122.820 0.074 0.000 2.319 49 A HA 0.400 4.721 4.320 0.002 0.000 0.310 49 A C -0.746 176.897 177.584 0.098 0.000 1.152 49 A CA -0.743 51.326 52.037 0.054 0.000 0.783 49 A CB 0.786 19.793 19.000 0.012 0.000 1.184 49 A HN 0.793 nan 8.150 nan 0.000 0.474 50 R N 2.101 122.628 120.500 0.044 0.000 2.255 50 R HA 0.563 4.904 4.340 0.002 0.000 0.326 50 R C 0.138 176.448 176.300 0.017 0.000 0.986 50 R CA 0.254 56.381 56.100 0.044 0.000 0.847 50 R CB 0.931 31.237 30.300 0.010 0.000 1.111 50 R HN 0.862 nan 8.270 nan 0.000 0.452 51 T N -0.625 113.962 114.554 0.054 0.000 2.841 51 T HA 0.230 4.581 4.350 0.002 0.000 0.276 51 T C 0.609 175.303 174.700 -0.010 0.000 1.003 51 T CA -0.789 61.312 62.100 0.002 0.000 0.995 51 T CB 1.155 70.064 68.868 0.069 0.000 1.260 51 T HN 0.416 nan 8.240 nan 0.000 0.581 52 D N 0.616 120.992 120.400 -0.039 0.000 2.178 52 D HA -0.081 4.560 4.640 0.002 0.000 0.201 52 D C 2.275 178.572 176.300 -0.006 0.000 0.980 52 D CA 1.885 55.866 54.000 -0.033 0.000 0.842 52 D CB -0.264 40.510 40.800 -0.043 0.000 0.948 52 D HN 0.659 nan 8.370 nan 0.000 0.472 53 S N -1.088 114.623 115.700 0.020 0.000 2.458 53 S HA 0.320 4.791 4.470 0.002 0.000 0.223 53 S C 1.098 175.690 174.600 -0.013 0.000 1.019 53 S CA 0.757 58.964 58.200 0.013 0.000 0.937 53 S CB 1.001 64.222 63.200 0.035 0.000 0.788 53 S HN 0.318 nan 8.310 nan 0.000 0.511 54 G N -0.104 108.694 108.800 -0.002 0.000 2.399 54 G HA2 0.397 4.358 3.960 0.002 0.000 0.256 54 G HA3 0.397 4.358 3.960 0.002 0.000 0.256 54 G C -2.162 172.718 174.900 -0.033 0.000 1.236 54 G CA -0.855 44.214 45.100 -0.053 0.000 0.914 54 G HN 0.256 nan 8.290 nan 0.000 0.482 55 E N -0.520 119.613 120.200 -0.112 0.000 2.212 55 E HA 0.602 4.953 4.350 0.002 0.000 0.268 55 E C -1.673 174.836 176.600 -0.152 0.000 0.902 55 E CA -0.534 55.843 56.400 -0.038 0.000 0.779 55 E CB 2.442 32.130 29.700 -0.020 0.000 1.172 55 E HN 0.381 nan 8.360 nan 0.000 0.409 56 Y N 0.569 120.865 120.300 -0.006 0.000 2.485 56 Y HA 0.348 4.899 4.550 0.002 0.000 0.345 56 Y C -0.036 175.873 175.900 0.015 0.000 0.998 56 Y CA -0.776 57.325 58.100 0.002 0.000 1.059 56 Y CB 1.958 40.404 38.460 -0.023 0.000 1.234 56 Y HN 0.366 nan 8.280 nan 0.000 0.461 57 E N 3.250 123.560 120.200 0.184 0.000 2.246 57 E HA 0.604 4.955 4.350 0.002 0.000 0.266 57 E C -1.415 175.282 176.600 0.162 0.000 0.880 57 E CA -0.536 55.947 56.400 0.138 0.000 0.762 57 E CB 2.492 32.259 29.700 0.112 0.000 1.180 57 E HN 0.495 nan 8.360 nan 0.000 0.416 58 I N 3.644 124.287 120.570 0.121 0.000 2.533 58 I HA 0.379 4.550 4.170 0.002 0.000 0.290 58 I C -0.490 175.678 176.117 0.085 0.000 1.056 58 I CA -0.787 60.587 61.300 0.124 0.000 1.057 58 I CB 1.916 39.959 38.000 0.071 0.000 1.240 58 I HN 0.380 nan 8.210 nan 0.000 0.423 59 I N 5.054 125.678 120.570 0.090 0.000 2.325 59 I HA 0.201 4.372 4.170 0.002 0.000 0.291 59 I C 0.487 176.606 176.117 0.004 0.000 1.019 59 I CA -0.177 61.141 61.300 0.030 0.000 1.302 59 I CB 1.417 39.428 38.000 0.018 0.000 1.401 59 I HN 0.591 nan 8.210 nan 0.000 0.485 60 T N 3.384 117.923 114.554 -0.025 0.000 2.928 60 T HA 0.615 4.966 4.350 0.002 0.000 0.284 60 T C -0.376 174.269 174.700 -0.091 0.000 1.008 60 T CA -0.734 61.346 62.100 -0.034 0.000 1.057 60 T CB 1.906 70.761 68.868 -0.022 0.000 1.018 60 T HN 0.208 nan 8.240 nan 0.000 0.493 61 V N 2.959 122.830 119.914 -0.071 0.000 2.349 61 V HA 0.309 4.430 4.120 0.002 0.000 0.284 61 V C -0.397 175.681 176.094 -0.027 0.000 1.014 61 V CA -0.682 61.548 62.300 -0.118 0.000 0.826 61 V CB 0.783 32.547 31.823 -0.097 0.000 1.009 61 V HN 1.094 nan 8.190 nan 0.000 0.431 62 D N 4.478 124.850 120.400 -0.046 0.000 2.751 62 D HA -0.206 4.435 4.640 0.002 0.000 0.233 62 D C 1.382 177.667 176.300 -0.025 0.000 1.149 62 D CA 1.858 55.845 54.000 -0.021 0.000 0.682 62 D CB -1.016 39.786 40.800 0.004 0.000 1.068 62 D HN 1.361 nan 8.370 nan 0.000 0.429 63 G N -2.384 106.399 108.800 -0.028 0.000 2.225 63 G HA2 -0.338 3.623 3.960 0.002 0.000 0.254 63 G HA3 -0.338 3.623 3.960 0.002 0.000 0.254 63 G C 0.424 175.307 174.900 -0.030 0.000 0.988 63 G CA 0.212 45.297 45.100 -0.026 0.000 0.625 63 G HN 0.618 nan 8.290 nan 0.000 0.527 64 V N 3.531 123.429 119.914 -0.027 0.000 2.461 64 V HA 0.426 4.547 4.120 0.002 0.000 0.275 64 V C -1.414 174.681 176.094 0.002 0.000 1.047 64 V CA -1.176 61.109 62.300 -0.025 0.000 0.955 64 V CB 1.410 33.212 31.823 -0.035 0.000 0.988 64 V HN 0.242 nan 8.190 nan 0.000 0.471 65 P HA 0.159 nan 4.420 nan 0.000 0.273 65 P C 0.130 177.471 177.300 0.067 0.000 1.319 65 P CA 0.028 63.134 63.100 0.011 0.000 0.885 65 P CB 0.664 32.344 31.700 -0.034 0.000 1.015 66 C N 3.770 123.131 119.300 0.102 0.000 2.689 66 C HA 0.319 4.780 4.460 0.002 0.000 0.336 66 C C 0.951 176.070 174.990 0.216 0.000 1.304 66 C CA 0.151 59.272 59.018 0.171 0.000 1.860 66 C CB -0.247 27.594 27.740 0.168 0.000 2.405 66 C HN 0.418 nan 8.230 nan 0.000 0.557 67 L N 0.373 121.712 121.223 0.194 0.000 2.409 67 L HA 0.706 5.047 4.340 0.002 0.000 0.262 67 L C -0.944 176.112 176.870 0.310 0.000 0.992 67 L CA -0.558 54.407 54.840 0.208 0.000 0.817 67 L CB 1.859 43.983 42.059 0.108 0.000 1.350 67 L HN 0.282 nan 8.230 nan 0.000 0.411 68 F N -1.200 118.837 119.950 0.145 0.000 2.645 68 F HA 0.604 5.132 4.527 0.002 0.000 0.310 68 F C -0.763 175.181 175.800 0.240 0.000 1.102 68 F CA -0.927 57.167 58.000 0.156 0.000 0.952 68 F CB 1.587 40.661 39.000 0.124 0.000 1.326 68 F HN 0.431 nan 8.300 nan 0.000 0.456 69 E N 3.573 123.979 120.200 0.344 0.000 2.174 69 E HA 0.140 4.491 4.350 0.002 0.000 0.282 69 E C -1.193 175.690 176.600 0.471 0.000 0.992 69 E CA -0.691 55.874 56.400 0.276 0.000 0.803 69 E CB 1.155 30.975 29.700 0.201 0.000 1.090 69 E HN 0.756 nan 8.360 nan 0.000 0.396 70 W N 3.437 124.854 121.300 0.195 0.000 2.353 70 W HA 0.089 4.750 4.660 0.002 0.000 0.377 70 W C 1.106 177.696 176.519 0.117 0.000 1.375 70 W CA -0.171 57.281 57.345 0.179 0.000 1.503 70 W CB 1.414 30.896 29.460 0.036 0.000 1.345 70 W HN 0.702 nan 8.180 nan 0.000 0.683 71 S N -0.170 115.157 115.700 -0.622 0.000 2.500 71 S HA -0.254 4.217 4.470 0.002 0.000 0.239 71 S C 0.712 175.174 174.600 -0.229 0.000 0.989 71 S CA 1.633 59.526 58.200 -0.511 0.000 0.951 71 S CB -0.477 62.245 63.200 -0.796 0.000 0.759 71 S HN 0.524 nan 8.310 nan 0.000 0.523 72 D N 0.199 120.570 120.400 -0.049 0.000 2.328 72 D HA 0.273 4.914 4.640 0.002 0.000 0.221 72 D C 1.362 177.715 176.300 0.088 0.000 1.072 72 D CA 0.405 54.450 54.000 0.075 0.000 0.850 72 D CB -0.713 40.213 40.800 0.210 0.000 0.922 72 D HN 0.486 nan 8.370 nan 0.000 0.516 73 G N 0.284 109.139 108.800 0.093 0.000 2.162 73 G HA2 -0.332 3.629 3.960 0.002 0.000 0.260 73 G HA3 -0.332 3.629 3.960 0.002 0.000 0.260 73 G C 0.282 175.231 174.900 0.081 0.000 0.976 73 G CA 0.068 45.217 45.100 0.082 0.000 0.655 73 G HN 0.465 nan 8.290 nan 0.000 0.533 74 R N -0.379 120.179 120.500 0.096 0.000 2.643 74 R HA 0.650 4.991 4.340 0.002 0.000 0.272 74 R C 0.314 176.615 176.300 0.002 0.000 0.995 74 R CA -0.895 55.156 56.100 -0.082 0.000 1.032 74 R CB 1.061 31.102 30.300 -0.431 0.000 1.126 74 R HN 0.151 nan 8.270 nan 0.000 0.505 75 I N 2.708 123.222 120.570 -0.094 0.000 2.331 75 I HA 0.240 4.411 4.170 0.002 0.000 0.292 75 I C -0.470 175.518 176.117 -0.215 0.000 0.998 75 I CA -0.283 60.989 61.300 -0.047 0.000 1.267 75 I CB 0.627 38.662 38.000 0.058 0.000 1.386 75 I HN 0.461 nan 8.210 nan 0.000 0.476 76 Y N 6.773 126.824 120.300 -0.415 0.000 2.549 76 Y HA 0.467 5.018 4.550 0.002 0.000 0.339 76 Y C -2.152 173.539 175.900 -0.348 0.000 1.053 76 Y CA -2.194 55.648 58.100 -0.431 0.000 1.105 76 Y CB 2.096 40.029 38.460 -0.879 0.000 1.258 76 Y HN 0.385 nan 8.280 nan 0.000 0.478 77 P HA 0.178 nan 4.420 nan 0.000 0.284 77 P C -0.706 176.888 177.300 0.490 0.000 1.258 77 P CA -0.477 62.819 63.100 0.327 0.000 0.824 77 P CB 1.621 33.585 31.700 0.442 0.000 1.038 78 T N -0.877 113.958 114.554 0.468 0.000 2.816 78 T HA 0.265 4.616 4.350 0.002 0.000 0.282 78 T C 1.668 176.683 174.700 0.525 0.000 0.993 78 T CA -0.735 61.617 62.100 0.420 0.000 0.994 78 T CB 0.126 69.128 68.868 0.224 0.000 1.025 78 T HN 0.216 nan 8.240 nan 0.000 0.529 79 L N 0.161 121.797 121.223 0.689 0.000 2.201 79 L HA -0.103 4.238 4.340 0.002 0.000 0.212 79 L C 2.927 180.007 176.870 0.350 0.000 1.105 79 L CA 1.053 56.167 54.840 0.456 0.000 0.775 79 L CB -0.643 41.683 42.059 0.445 0.000 0.913 79 L HN 0.667 nan 8.230 nan 0.000 0.440 80 Q N -0.908 119.063 119.800 0.284 0.000 2.170 80 Q HA -0.209 4.132 4.340 0.002 0.000 0.203 80 Q C 2.420 178.520 176.000 0.166 0.000 0.976 80 Q CA 1.630 57.520 55.803 0.145 0.000 0.858 80 Q CB -0.769 27.982 28.738 0.023 0.000 0.907 80 Q HN 0.526 nan 8.270 nan 0.000 0.433 81 C N -0.180 119.272 119.300 0.253 0.000 2.429 81 C HA -0.068 4.393 4.460 0.002 0.000 0.277 81 C C 2.221 177.453 174.990 0.402 0.000 1.262 81 C CA 0.577 59.798 59.018 0.338 0.000 1.733 81 C CB -0.949 27.030 27.740 0.398 0.000 2.010 81 C HN 0.540 nan 8.230 nan 0.000 0.483 82 L N 0.630 122.085 121.223 0.386 0.000 2.201 82 L HA -0.088 4.253 4.340 0.002 0.000 0.212 82 L C 2.687 179.707 176.870 0.250 0.000 1.105 82 L CA 1.682 56.748 54.840 0.378 0.000 0.775 82 L CB -0.799 41.434 42.059 0.290 0.000 0.913 82 L HN 0.427 nan 8.230 nan 0.000 0.440 83 K N 0.757 121.264 120.400 0.179 0.000 2.057 83 K HA -0.135 4.186 4.320 0.002 0.000 0.206 83 K C 2.178 178.787 176.600 0.016 0.000 1.050 83 K CA 1.270 57.617 56.287 0.099 0.000 0.935 83 K CB -0.025 32.525 32.500 0.083 0.000 0.715 83 K HN 0.227 nan 8.250 nan 0.000 0.439 84 A N -0.103 122.681 122.820 -0.061 0.000 1.897 84 A HA -0.031 4.290 4.320 0.002 0.000 0.215 84 A C 1.426 178.728 177.584 -0.470 0.000 1.181 84 A CA 1.097 52.924 52.037 -0.349 0.000 0.620 84 A CB -0.297 18.359 19.000 -0.572 0.000 0.821 84 A HN 0.368 nan 8.150 nan 0.000 0.443 85 F N -1.335 118.664 119.950 0.083 0.000 2.682 85 F HA 0.444 4.972 4.527 0.001 0.000 0.308 85 F C 1.460 177.369 175.800 0.182 0.000 1.093 85 F CA 0.256 58.287 58.000 0.052 0.000 1.244 85 F CB 0.152 39.063 39.000 -0.148 0.000 1.052 85 F HN 0.476 nan 8.300 nan 0.000 0.573 86 G N 0.795 109.809 108.800 0.357 0.000 2.681 86 G HA2 -0.154 3.807 3.960 0.002 0.000 0.220 86 G HA3 -0.154 3.807 3.960 0.002 0.000 0.220 86 G C 0.281 175.432 174.900 0.418 0.000 1.353 86 G CA -0.197 45.094 45.100 0.318 0.000 0.872 86 G HN 0.632 nan 8.290 nan 0.000 0.557 87 V N -3.890 116.172 119.914 0.246 0.000 3.432 87 V HA 0.389 4.510 4.120 0.002 0.000 0.298 87 V C 1.408 177.507 176.094 0.008 0.000 1.464 87 V CA 1.442 63.780 62.300 0.064 0.000 1.046 87 V CB 0.841 32.671 31.823 0.013 0.000 0.887 87 V HN 0.506 nan 8.190 nan 0.000 0.441 88 D N 1.703 122.203 120.400 0.166 0.000 2.310 88 D HA -0.092 4.549 4.640 0.002 0.000 0.212 88 D C 1.810 178.216 176.300 0.177 0.000 0.965 88 D CA 1.602 55.688 54.000 0.143 0.000 0.879 88 D CB -0.130 40.767 40.800 0.161 0.000 0.921 88 D HN 0.901 nan 8.370 nan 0.000 0.510 89 W N 0.876 122.213 121.300 0.061 0.000 3.047 89 W HA 0.181 4.842 4.660 0.001 0.000 0.250 89 W C 0.017 176.605 176.519 0.115 0.000 1.314 89 W CA -0.246 57.127 57.345 0.047 0.000 1.540 89 W CB -0.821 28.625 29.460 -0.022 0.000 1.127 89 W HN -0.164 nan 8.180 nan 0.000 0.679 90 L N 2.010 122.970 121.223 -0.438 0.000 2.418 90 L HA 0.165 4.506 4.340 0.002 0.000 0.265 90 L C 1.832 178.654 176.870 -0.081 0.000 1.143 90 L CA -0.383 54.238 54.840 -0.365 0.000 0.809 90 L CB 0.742 42.528 42.059 -0.455 0.000 1.124 90 L HN -0.242 nan 8.230 nan 0.000 0.456 91 K N 0.866 121.241 120.400 -0.041 0.000 2.147 91 K HA 0.013 4.334 4.320 0.002 0.000 0.205 91 K C 0.670 177.343 176.600 0.122 0.000 1.049 91 K CA 0.943 57.256 56.287 0.044 0.000 0.936 91 K CB 0.062 32.591 32.500 0.047 0.000 0.722 91 K HN 0.856 nan 8.250 nan 0.000 0.446 92 G N -0.396 108.422 108.800 0.030 0.000 2.559 92 G HA2 0.432 4.393 3.960 0.002 0.000 0.291 92 G HA3 0.432 4.393 3.960 0.002 0.000 0.291 92 G C -1.583 173.274 174.900 -0.071 0.000 1.424 92 G CA -0.582 44.596 45.100 0.129 0.000 0.786 92 G HN -0.003 nan 8.290 nan 0.000 0.485 93 V N -2.865 117.070 119.914 0.035 0.000 3.078 93 V HA 0.916 5.037 4.120 0.002 0.000 0.311 93 V C -0.789 175.330 176.094 0.040 0.000 1.138 93 V CA -1.134 61.148 62.300 -0.030 0.000 1.007 93 V CB 1.579 33.395 31.823 -0.011 0.000 1.045 93 V HN 0.878 nan 8.190 nan 0.000 0.432 94 V N 3.091 123.001 119.914 -0.007 0.000 2.540 94 V HA 0.518 4.639 4.120 0.002 0.000 0.302 94 V C -0.201 175.886 176.094 -0.013 0.000 1.035 94 V CA -0.482 61.824 62.300 0.009 0.000 0.873 94 V CB 1.519 33.346 31.823 0.006 0.000 0.992 94 V HN 0.801 nan 8.190 nan 0.000 0.428 95 L N 5.633 126.831 121.223 -0.042 0.000 2.307 95 L HA 0.756 5.097 4.340 0.002 0.000 0.282 95 L C -0.078 176.784 176.870 -0.013 0.000 1.051 95 L CA -0.624 54.212 54.840 -0.007 0.000 0.804 95 L CB 1.649 43.697 42.059 -0.019 0.000 1.197 95 L HN 0.618 nan 8.230 nan 0.000 0.431 96 V N -1.245 118.725 119.914 0.093 0.000 3.074 96 V HA 0.618 4.739 4.120 0.002 0.000 0.314 96 V C -0.769 175.492 176.094 0.278 0.000 1.117 96 V CA -0.981 61.382 62.300 0.104 0.000 1.014 96 V CB 2.049 33.918 31.823 0.076 0.000 1.057 96 V HN 0.789 nan 8.190 nan 0.000 0.438 97 D N 0.789 121.307 120.400 0.197 0.000 2.383 97 D HA 0.193 4.834 4.640 0.002 0.000 0.248 97 D C 0.927 177.369 176.300 0.237 0.000 1.170 97 D CA -0.200 53.976 54.000 0.293 0.000 0.977 97 D CB 1.002 41.879 40.800 0.129 0.000 1.120 97 D HN 0.765 nan 8.370 nan 0.000 0.481 98 K N 0.093 120.627 120.400 0.223 0.000 2.063 98 K HA -0.149 4.172 4.320 0.002 0.000 0.208 98 K C 2.024 178.532 176.600 -0.154 0.000 1.048 98 K CA 1.639 57.834 56.287 -0.154 0.000 0.928 98 K CB -0.796 31.655 32.500 -0.081 0.000 0.713 98 K HN 0.607 nan 8.250 nan 0.000 0.442 99 G N 0.242 109.014 108.800 -0.047 0.000 2.440 99 G HA2 -0.270 3.691 3.960 0.002 0.000 0.218 99 G HA3 -0.270 3.691 3.960 0.002 0.000 0.218 99 G C 1.537 176.401 174.900 -0.058 0.000 1.154 99 G CA 0.988 46.058 45.100 -0.051 0.000 0.767 99 G HN 0.462 nan 8.290 nan 0.000 0.552 100 A N 0.953 123.755 122.820 -0.031 0.000 1.929 100 A HA 0.422 4.743 4.320 0.002 0.000 0.216 100 A C 2.793 180.336 177.584 -0.067 0.000 1.176 100 A CA 1.880 53.899 52.037 -0.030 0.000 0.628 100 A CB -0.663 18.341 19.000 0.006 0.000 0.816 100 A HN 0.725 nan 8.150 nan 0.000 0.444 101 A N 0.161 122.921 122.820 -0.101 0.000 1.902 101 A HA -0.108 4.213 4.320 0.002 0.000 0.217 101 A C 2.096 179.565 177.584 -0.191 0.000 1.181 101 A CA 1.583 53.524 52.037 -0.160 0.000 0.623 101 A CB -0.605 18.210 19.000 -0.309 0.000 0.818 101 A HN 0.493 nan 8.150 nan 0.000 0.443 102 I N -0.375 120.074 120.570 -0.201 0.000 2.252 102 I HA -0.260 3.911 4.170 0.002 0.000 0.245 102 I C 2.968 179.004 176.117 -0.134 0.000 1.102 102 I CA 0.998 62.194 61.300 -0.172 0.000 1.385 102 I CB -0.320 37.588 38.000 -0.154 0.000 1.064 102 I HN 0.357 nan 8.210 nan 0.000 0.414 103 A N 0.641 123.397 122.820 -0.107 0.000 1.902 103 A HA -0.182 4.139 4.320 0.002 0.000 0.217 103 A C 2.126 179.644 177.584 -0.110 0.000 1.181 103 A CA 1.486 53.469 52.037 -0.091 0.000 0.623 103 A CB -0.684 18.278 19.000 -0.064 0.000 0.818 103 A HN 0.291 nan 8.150 nan 0.000 0.443 104 L N -0.494 120.660 121.223 -0.115 0.000 2.083 104 L HA -0.076 4.265 4.340 0.002 0.000 0.209 104 L C 2.830 179.597 176.870 -0.171 0.000 1.083 104 L CA 1.767 56.528 54.840 -0.132 0.000 0.752 104 L CB -0.880 41.111 42.059 -0.113 0.000 0.899 104 L HN 0.392 nan 8.230 nan 0.000 0.433 105 A N -1.369 121.341 122.820 -0.183 0.000 2.168 105 A HA -0.118 4.203 4.320 0.002 0.000 0.215 105 A C 2.109 179.576 177.584 -0.195 0.000 1.152 105 A CA 0.958 52.859 52.037 -0.226 0.000 0.716 105 A CB -0.375 18.481 19.000 -0.239 0.000 0.794 105 A HN 0.395 nan 8.150 nan 0.000 0.465 106 K N -1.622 118.686 120.400 -0.152 0.000 2.367 106 K HA 0.261 4.582 4.320 0.002 0.000 0.194 106 K C 0.938 177.467 176.600 -0.118 0.000 1.027 106 K CA 0.506 56.720 56.287 -0.121 0.000 1.075 106 K CB 0.297 32.739 32.500 -0.097 0.000 0.845 106 K HN 0.562 nan 8.250 nan 0.000 0.529 107 G N 1.016 109.730 108.800 -0.144 0.000 2.168 107 G HA2 -0.204 3.757 3.960 0.002 0.000 0.197 107 G HA3 -0.204 3.757 3.960 0.002 0.000 0.197 107 G C 0.103 174.879 174.900 -0.206 0.000 0.997 107 G CA -0.131 44.875 45.100 -0.157 0.000 0.658 107 G HN 0.390 nan 8.290 nan 0.000 0.513 108 A N -0.052 122.660 122.820 -0.179 0.000 2.351 108 A HA 0.716 5.037 4.320 0.002 0.000 0.257 108 A C 0.421 177.859 177.584 -0.243 0.000 1.087 108 A CA -0.118 51.800 52.037 -0.198 0.000 0.798 108 A CB 0.240 19.182 19.000 -0.097 0.000 1.033 108 A HN 0.582 nan 8.150 nan 0.000 0.488 109 H N -0.610 118.449 119.070 -0.018 0.000 2.671 109 H HA 0.344 4.901 4.556 0.002 0.000 0.372 109 H C 0.342 175.661 175.328 -0.015 0.000 1.227 109 H CA 0.134 56.173 56.048 -0.015 0.000 1.426 109 H CB 0.465 30.228 29.762 0.001 0.000 1.480 109 H HN 0.600 nan 8.280 nan 0.000 0.611 113 P HA -0.040 nan 4.420 nan 0.000 0.225 113 P C 1.413 178.749 177.300 0.059 0.000 1.148 113 P CA 1.597 64.738 63.100 0.068 0.000 0.779 113 P CB -0.098 31.631 31.700 0.048 0.000 0.780 114 G N -1.031 107.796 108.800 0.045 0.000 2.985 114 G HA2 0.049 4.010 3.960 0.002 0.000 0.209 114 G HA3 0.049 4.010 3.960 0.002 0.000 0.209 114 G C 0.313 175.221 174.900 0.014 0.000 1.165 114 G CA 0.032 45.151 45.100 0.032 0.000 0.776 114 G HN 0.144 nan 8.290 nan 0.000 0.541 115 V N 1.187 121.103 119.914 0.003 0.000 2.546 115 V HA 0.272 4.393 4.120 0.002 0.000 0.284 115 V C 1.130 177.084 176.094 -0.233 0.000 1.050 115 V CA -0.068 62.170 62.300 -0.104 0.000 0.981 115 V CB 1.682 33.447 31.823 -0.097 0.000 0.990 115 V HN 0.195 nan 8.190 nan 0.000 0.474 116 V N 1.137 120.829 119.914 -0.370 0.000 3.398 116 V HA 0.794 4.915 4.120 0.002 0.000 0.298 116 V C 0.427 176.149 176.094 -0.619 0.000 1.496 116 V CA 0.532 62.588 62.300 -0.407 0.000 1.044 116 V CB 0.230 31.900 31.823 -0.255 0.000 0.880 116 V HN 1.017 nan 8.190 nan 0.000 0.443 117 G N -0.528 107.794 108.800 -0.797 0.000 2.556 117 G HA2 0.564 4.525 3.960 0.002 0.000 0.294 117 G HA3 0.564 4.525 3.960 0.002 0.000 0.294 117 G C -1.913 172.808 174.900 -0.299 0.000 1.516 117 G CA -0.219 44.585 45.100 -0.493 0.000 0.824 117 G HN 0.395 nan 8.290 nan 0.000 0.535 118 V N 0.516 120.387 119.914 -0.072 0.000 2.656 118 V HA 0.693 4.814 4.120 0.002 0.000 0.307 118 V C -0.406 175.736 176.094 0.081 0.000 1.051 118 V CA -0.750 61.581 62.300 0.053 0.000 0.893 118 V CB 1.958 33.847 31.823 0.110 0.000 0.999 118 V HN 0.819 nan 8.190 nan 0.000 0.426 119 E N 1.738 122.014 120.200 0.126 0.000 2.293 119 E HA 0.707 5.058 4.350 0.002 0.000 0.270 119 E C 0.140 176.833 176.600 0.156 0.000 0.879 119 E CA -0.003 56.459 56.400 0.103 0.000 0.756 119 E CB 2.407 32.151 29.700 0.074 0.000 1.208 119 E HN 1.154 nan 8.360 nan 0.000 0.428 120 G N 1.430 110.292 108.800 0.103 0.000 2.627 120 G HA2 -0.131 3.830 3.960 0.002 0.000 0.214 120 G HA3 -0.131 3.830 3.960 0.002 0.000 0.214 120 G C -0.763 174.174 174.900 0.062 0.000 1.331 120 G CA -0.254 44.919 45.100 0.122 0.000 0.891 120 G HN 0.577 nan 8.290 nan 0.000 0.539 121 S N -0.338 115.415 115.700 0.087 0.000 2.668 121 S HA 0.863 5.334 4.470 0.002 0.000 0.277 121 S C -0.716 173.923 174.600 0.064 0.000 1.170 121 S CA 0.297 58.458 58.200 -0.065 0.000 0.994 121 S CB 0.478 63.655 63.200 -0.038 0.000 1.051 121 S HN 1.985 nan 8.310 nan 0.000 0.484 122 F N 0.468 120.414 119.950 -0.006 0.000 2.741 122 F HA 0.837 5.365 4.527 0.001 0.000 0.313 122 F C -0.421 175.376 175.800 -0.005 0.000 1.153 122 F CA -0.798 57.194 58.000 -0.013 0.000 0.931 122 F CB 0.946 39.934 39.000 -0.020 0.000 1.335 122 F HN 0.458 nan 8.300 nan 0.000 0.460 123 T N -1.795 112.913 114.554 0.256 0.000 2.930 123 T HA 0.502 4.853 4.350 0.002 0.000 0.290 123 T C -0.471 174.358 174.700 0.215 0.000 1.052 123 T CA -1.122 61.069 62.100 0.151 0.000 1.017 123 T CB 1.796 70.709 68.868 0.074 0.000 1.137 123 T HN 1.049 nan 8.240 nan 0.000 0.511 124 R N -0.020 120.566 120.500 0.145 0.000 2.523 124 R HA 0.298 4.639 4.340 0.002 0.000 0.281 124 R C 1.480 177.839 176.300 0.098 0.000 0.969 124 R CA 1.908 58.080 56.100 0.121 0.000 1.093 124 R CB -0.814 29.533 30.300 0.078 0.000 0.917 124 R HN 1.290 nan 8.270 nan 0.000 0.408 125 G N 2.786 111.635 108.800 0.081 0.000 2.234 125 G HA2 -0.228 3.733 3.960 0.002 0.000 0.235 125 G HA3 -0.228 3.733 3.960 0.002 0.000 0.235 125 G C -0.234 174.685 174.900 0.032 0.000 0.997 125 G CA 0.160 45.296 45.100 0.060 0.000 0.623 125 G HN 0.669 nan 8.290 nan 0.000 0.514 126 D N 0.396 120.817 120.400 0.035 0.000 2.344 126 D HA 0.453 5.094 4.640 0.002 0.000 0.244 126 D C 0.803 177.021 176.300 -0.137 0.000 1.134 126 D CA -0.089 53.891 54.000 -0.034 0.000 0.930 126 D CB 1.643 42.454 40.800 0.019 0.000 1.175 126 D HN 0.135 nan 8.370 nan 0.000 0.437 127 V N 2.049 121.827 119.914 -0.228 0.000 2.488 127 V HA 0.297 4.418 4.120 0.002 0.000 0.277 127 V C 0.563 176.514 176.094 -0.239 0.000 1.046 127 V CA -0.157 62.017 62.300 -0.209 0.000 0.986 127 V CB 0.935 32.554 31.823 -0.339 0.000 0.989 127 V HN 0.378 nan 8.190 nan 0.000 0.475 128 V N 2.293 122.072 119.914 -0.225 0.000 3.181 128 V HA 1.063 5.184 4.120 0.002 0.000 0.308 128 V C -0.338 175.656 176.094 -0.166 0.000 1.214 128 V CA -0.880 61.232 62.300 -0.312 0.000 1.053 128 V CB 1.941 33.385 31.823 -0.631 0.000 1.069 128 V HN 1.021 nan 8.190 nan 0.000 0.441 129 A N 0.746 123.475 122.820 -0.151 0.000 2.374 129 A HA 1.021 5.342 4.320 0.002 0.000 0.317 129 A C -0.090 177.456 177.584 -0.064 0.000 1.094 129 A CA -0.355 51.639 52.037 -0.071 0.000 0.765 129 A CB 1.583 20.557 19.000 -0.043 0.000 1.268 129 A HN 2.377 nan 8.150 nan 0.000 0.438 130 A N 1.322 124.120 122.820 -0.036 0.000 2.288 130 A HA 0.697 5.018 4.320 0.002 0.000 0.320 130 A C -1.088 176.500 177.584 0.007 0.000 1.217 130 A CA -0.273 51.753 52.037 -0.019 0.000 0.840 130 A CB 0.230 19.217 19.000 -0.022 0.000 1.179 130 A HN 0.708 nan 8.150 nan 0.000 0.504 131 L N 2.110 123.351 121.223 0.030 0.000 2.365 131 L HA 0.345 4.686 4.340 0.002 0.000 0.273 131 L C -0.364 176.581 176.870 0.125 0.000 1.000 131 L CA -0.486 54.391 54.840 0.061 0.000 0.819 131 L CB 1.447 43.531 42.059 0.041 0.000 1.284 131 L HN 0.676 nan 8.230 nan 0.000 0.418 132 Y N 1.954 122.241 120.300 -0.022 0.000 2.544 132 Y HA 0.033 4.584 4.550 0.002 0.000 0.330 132 Y C 1.534 177.414 175.900 -0.033 0.000 1.136 132 Y CA -0.415 57.667 58.100 -0.030 0.000 1.417 132 Y CB 0.451 38.867 38.460 -0.074 0.000 1.229 132 Y HN 0.851 nan 8.280 nan 0.000 0.532 133 H N 2.314 121.304 119.070 -0.133 0.000 2.387 133 H HA -0.097 4.460 4.556 0.002 0.000 0.299 133 H C 1.657 176.716 175.328 -0.448 0.000 1.090 133 H CA 1.775 57.675 56.048 -0.246 0.000 1.332 133 H CB 0.055 29.736 29.762 -0.135 0.000 1.386 133 H HN 0.628 nan 8.280 nan 0.000 0.516 134 E N 1.121 120.255 120.200 -1.775 0.000 2.077 134 E HA -0.134 4.217 4.350 0.002 0.000 0.193 134 E C 2.090 178.305 176.600 -0.642 0.000 0.989 134 E CA 2.336 58.012 56.400 -1.207 0.000 0.800 134 E CB -0.293 28.602 29.700 -1.343 0.000 0.746 134 E HN 0.707 nan 8.360 nan 0.000 0.452 135 T N -3.334 110.832 114.554 -0.646 0.000 3.023 135 T HA 0.273 4.624 4.350 0.002 0.000 0.253 135 T C 0.505 175.122 174.700 -0.139 0.000 1.038 135 T CA 0.088 62.040 62.100 -0.247 0.000 0.962 135 T CB -0.064 68.755 68.868 -0.082 0.000 1.018 135 T HN 0.200 nan 8.240 nan 0.000 0.521 136 R N 0.939 121.339 120.500 -0.166 0.000 3.651 136 R HA -0.111 4.230 4.340 0.002 0.000 0.292 136 R C -0.805 175.502 176.300 0.013 0.000 1.161 136 R CA 0.786 56.855 56.100 -0.051 0.000 0.787 136 R CB -2.797 27.486 30.300 -0.028 0.000 1.249 136 R HN 0.434 nan 8.270 nan 0.000 0.476 137 T N 2.180 116.761 114.554 0.045 0.000 2.779 137 T HA 0.257 4.608 4.350 0.002 0.000 0.296 137 T C -2.197 172.548 174.700 0.075 0.000 0.938 137 T CA -0.987 61.159 62.100 0.077 0.000 1.119 137 T CB 1.179 70.112 68.868 0.109 0.000 0.891 137 T HN -0.039 nan 8.240 nan 0.000 0.526 138 P HA 0.241 nan 4.420 nan 0.000 0.276 138 P C -0.356 176.951 177.300 0.012 0.000 1.235 138 P CA -0.409 62.722 63.100 0.053 0.000 0.772 138 P CB 0.578 32.330 31.700 0.086 0.000 0.871 142 G N 2.421 111.231 108.800 0.017 0.000 2.578 142 G HA2 0.666 4.627 3.960 0.002 0.000 0.302 142 G HA3 0.666 4.627 3.960 0.002 0.000 0.302 142 G C -1.874 173.047 174.900 0.036 0.000 1.243 142 G CA -0.284 44.808 45.100 -0.014 0.000 0.843 142 G HN 0.818 nan 8.290 nan 0.000 0.486 143 V N 1.124 121.051 119.914 0.022 0.000 2.417 143 V HA 0.669 4.790 4.120 0.002 0.000 0.291 143 V C 0.762 176.850 176.094 -0.010 0.000 1.024 143 V CA -0.381 61.935 62.300 0.027 0.000 0.861 143 V CB 1.072 32.940 31.823 0.075 0.000 0.985 143 V HN 1.293 nan 8.190 nan 0.000 0.436 144 A N 3.544 126.335 122.820 -0.049 0.000 2.524 144 A HA 0.265 4.586 4.320 0.002 0.000 0.250 144 A C 1.015 178.638 177.584 0.066 0.000 1.078 144 A CA -0.010 52.029 52.037 0.003 0.000 0.761 144 A CB 0.084 19.117 19.000 0.054 0.000 1.012 144 A HN 0.879 nan 8.150 nan 0.000 0.500 145 E N 0.728 120.972 120.200 0.072 0.000 2.385 145 E HA 0.069 4.420 4.350 0.002 0.000 0.194 145 E C 0.478 177.127 176.600 0.080 0.000 1.013 145 E CA 1.022 57.457 56.400 0.060 0.000 0.866 145 E CB 0.148 29.870 29.700 0.037 0.000 0.832 145 E HN 0.707 nan 8.360 nan 0.000 0.500 146 V N -1.518 118.471 119.914 0.124 0.000 3.114 146 V HA 0.430 4.551 4.120 0.002 0.000 0.308 146 V C -0.525 175.662 176.094 0.156 0.000 1.168 146 V CA -1.314 61.053 62.300 0.113 0.000 1.015 146 V CB 2.104 33.982 31.823 0.091 0.000 1.050 146 V HN -0.282 nan 8.190 nan 0.000 0.433 147 D N 1.611 122.053 120.400 0.069 0.000 2.368 147 D HA 0.243 4.884 4.640 0.002 0.000 0.240 147 D C 1.546 177.735 176.300 -0.186 0.000 1.169 147 D CA 0.711 54.701 54.000 -0.017 0.000 0.906 147 D CB 1.656 42.423 40.800 -0.055 0.000 1.187 147 D HN 0.924 nan 8.370 nan 0.000 0.435 148 S N 0.031 115.344 115.700 -0.644 0.000 2.382 148 S HA -0.216 4.255 4.470 0.002 0.000 0.228 148 S C 1.870 176.274 174.600 -0.326 0.000 1.027 148 S CA 1.440 59.117 58.200 -0.872 0.000 0.991 148 S CB -0.475 61.876 63.200 -1.414 0.000 0.823 148 S HN 0.501 nan 8.310 nan 0.000 0.469 149 S N 2.791 118.350 115.700 -0.235 0.000 2.383 149 S HA 0.129 4.600 4.470 0.002 0.000 0.227 149 S C 2.094 176.653 174.600 -0.069 0.000 1.026 149 S CA 0.757 58.883 58.200 -0.122 0.000 0.981 149 S CB -0.935 62.207 63.200 -0.097 0.000 0.818 149 S HN 0.784 nan 8.310 nan 0.000 0.472 150 A N 1.734 124.520 122.820 -0.057 0.000 1.898 150 A HA 0.156 4.477 4.320 0.002 0.000 0.216 150 A C 2.205 179.797 177.584 0.015 0.000 1.181 150 A CA 1.364 53.390 52.037 -0.017 0.000 0.620 150 A CB -0.848 18.151 19.000 -0.003 0.000 0.819 150 A HN 0.489 nan 8.150 nan 0.000 0.442 151 L N 0.216 121.461 121.223 0.037 0.000 2.046 151 L HA -0.148 4.193 4.340 0.002 0.000 0.208 151 L C 2.204 179.194 176.870 0.200 0.000 1.077 151 L CA 2.137 57.052 54.840 0.125 0.000 0.747 151 L CB -0.689 41.468 42.059 0.163 0.000 0.896 151 L HN 0.410 nan 8.230 nan 0.000 0.432 152 E N 0.000 120.283 120.200 0.138 0.000 2.130 152 E HA -0.273 4.078 4.350 0.002 0.000 0.196 152 E C 2.122 178.669 176.600 -0.089 0.000 0.998 152 E CA 1.634 58.118 56.400 0.140 0.000 0.806 152 E CB -0.126 29.602 29.700 0.046 0.000 0.738 152 E HN 0.611 nan 8.360 nan 0.000 0.459 153 K N 0.283 120.645 120.400 -0.063 0.000 2.044 153 K HA 0.014 4.335 4.320 0.002 0.000 0.204 153 K C 2.436 178.970 176.600 -0.111 0.000 1.049 153 K CA 0.516 56.737 56.287 -0.111 0.000 0.945 153 K CB -0.127 32.335 32.500 -0.063 0.000 0.724 153 K HN 0.029 nan 8.250 nan 0.000 0.440 154 L N 0.640 121.848 121.223 -0.024 0.000 2.042 154 L HA -0.216 4.125 4.340 0.002 0.000 0.210 154 L C 2.646 179.542 176.870 0.044 0.000 1.076 154 L CA 1.444 56.294 54.840 0.015 0.000 0.749 154 L CB -0.630 41.464 42.059 0.059 0.000 0.893 154 L HN 0.310 nan 8.230 nan 0.000 0.432 155 Y N -0.519 119.787 120.300 0.010 0.000 2.373 155 Y HA -0.037 4.514 4.550 0.002 0.000 0.293 155 Y C 2.466 178.367 175.900 0.002 0.000 1.129 155 Y CA 0.497 58.604 58.100 0.011 0.000 1.226 155 Y CB -0.466 38.004 38.460 0.017 0.000 1.000 155 Y HN -0.106 nan 8.280 nan 0.000 0.549 156 R N 0.751 120.877 120.500 -0.625 0.000 2.148 156 R HA -0.069 4.272 4.340 0.002 0.000 0.227 156 R C 1.537 177.729 176.300 -0.180 0.000 1.103 156 R CA 1.598 57.408 56.100 -0.483 0.000 0.983 156 R CB -0.133 29.861 30.300 -0.510 0.000 0.874 156 R HN 0.565 nan 8.270 nan 0.000 0.451 157 E N 0.296 120.425 120.200 -0.118 0.000 2.478 157 E HA 0.009 4.360 4.350 0.002 0.000 0.194 157 E C -0.140 176.450 176.600 -0.016 0.000 1.045 157 E CA -0.093 56.273 56.400 -0.055 0.000 0.868 157 E CB 0.443 30.118 29.700 -0.041 0.000 0.885 157 E HN -0.056 nan 8.360 nan 0.000 0.505 158 K N 0.026 120.431 120.400 0.008 0.000 3.077 158 K HA -0.192 4.129 4.320 0.002 0.000 0.264 158 K C -0.392 176.228 176.600 0.034 0.000 1.008 158 K CA 0.734 57.047 56.287 0.043 0.000 0.740 158 K CB -2.357 30.166 32.500 0.038 0.000 1.273 158 K HN 0.283 nan 8.250 nan 0.000 0.477 159 A N 1.020 123.860 122.820 0.033 0.000 2.483 159 A HA 0.351 4.673 4.320 0.002 0.000 0.238 159 A C 0.615 178.221 177.584 0.037 0.000 1.070 159 A CA 0.070 52.124 52.037 0.028 0.000 0.770 159 A CB 0.365 19.380 19.000 0.026 0.000 1.008 159 A HN 0.301 nan 8.150 nan 0.000 0.497 160 R N -0.003 120.515 120.500 0.029 0.000 2.531 160 R HA 0.685 5.026 4.340 0.002 0.000 0.273 160 R C 0.687 177.006 176.300 0.032 0.000 1.070 160 R CA 0.830 56.948 56.100 0.031 0.000 1.112 160 R CB 0.939 31.253 30.300 0.024 0.000 1.049 160 R HN 1.728 nan 8.270 nan 0.000 0.508 161 G N 0.442 109.262 108.800 0.034 0.000 2.347 161 G HA2 -0.020 3.941 3.960 0.002 0.000 0.477 161 G HA3 -0.020 3.941 3.960 0.002 0.000 0.477 161 G C -1.539 173.384 174.900 0.038 0.000 1.349 161 G CA -1.089 44.030 45.100 0.032 0.000 1.000 161 G HN 0.560 nan 8.290 nan 0.000 0.605 162 R N 0.208 120.725 120.500 0.030 0.000 2.308 162 R HA 0.649 4.990 4.340 0.002 0.000 0.305 162 R C 1.242 177.567 176.300 0.043 0.000 1.053 162 R CA 0.645 56.764 56.100 0.032 0.000 0.957 162 R CB 1.059 31.357 30.300 -0.003 0.000 1.022 162 R HN 1.033 nan 8.270 nan 0.000 0.461 163 A N 4.203 127.057 122.820 0.057 0.000 1.942 163 A HA 0.215 4.536 4.320 0.002 0.000 0.209 163 A C -0.104 177.517 177.584 0.062 0.000 1.214 163 A CA 0.446 52.525 52.037 0.071 0.000 0.686 163 A CB 0.651 19.698 19.000 0.079 0.000 0.871 163 A HN 0.413 nan 8.150 nan 0.000 0.460 164 V N 0.211 120.155 119.914 0.049 0.000 2.668 164 V HA 0.356 4.477 4.120 0.002 0.000 0.304 164 V C -0.400 175.731 176.094 0.062 0.000 1.071 164 V CA -0.785 61.534 62.300 0.032 0.000 0.894 164 V CB 1.742 33.566 31.823 0.003 0.000 1.008 164 V HN 0.511 nan 8.190 nan 0.000 0.425 165 R N 4.319 124.844 120.500 0.042 0.000 2.234 165 R HA 0.360 4.701 4.340 0.002 0.000 0.324 165 R C 0.283 176.691 176.300 0.180 0.000 1.054 165 R CA -0.583 55.564 56.100 0.078 0.000 0.912 165 R CB 0.611 30.888 30.300 -0.039 0.000 1.030 165 R HN 0.750 nan 8.270 nan 0.000 0.455 166 R N 4.120 124.871 120.500 0.419 0.000 2.489 166 R HA 0.033 4.374 4.340 0.002 0.000 0.287 166 R C -0.399 175.876 176.300 -0.041 0.000 1.053 166 R CA 0.261 56.410 56.100 0.082 0.000 1.036 166 R CB 1.038 31.282 30.300 -0.093 0.000 0.966 166 R HN 0.615 nan 8.270 nan 0.000 0.432 167 V N 3.139 122.917 119.914 -0.227 0.000 2.911 167 V HA 0.080 4.201 4.120 0.002 0.000 0.237 167 V C -0.069 175.762 176.094 -0.438 0.000 1.156 167 V CA 0.735 62.667 62.300 -0.614 0.000 1.180 167 V CB -0.184 31.007 31.823 -1.054 0.000 0.932 167 V HN 0.862 nan 8.190 nan 0.000 0.483 168 H N 1.178 120.084 119.070 -0.272 0.000 2.894 168 H HA 0.734 5.291 4.556 0.002 0.000 0.367 168 H C -0.695 174.594 175.328 -0.066 0.000 1.144 168 H CA -1.084 54.882 56.048 -0.137 0.000 1.180 168 H CB 1.403 31.176 29.762 0.019 0.000 1.758 168 H HN 0.336 nan 8.280 nan 0.000 0.541 169 R N 3.100 123.307 120.500 -0.488 0.000 2.734 169 R HA 0.369 4.710 4.340 0.002 0.000 0.271 169 R C -1.607 174.362 176.300 -0.552 0.000 1.021 169 R CA -1.089 54.730 56.100 -0.468 0.000 0.893 169 R CB 0.449 30.583 30.300 -0.277 0.000 1.244 169 R HN 0.582 nan 8.270 nan 0.000 0.464 170 L N 1.850 122.711 121.223 -0.602 0.000 2.584 170 L HA 0.254 4.595 4.340 0.002 0.000 0.272 170 L C 0.767 177.137 176.870 -0.834 0.000 1.195 170 L CA 2.035 56.269 54.840 -1.011 0.000 0.920 170 L CB 0.337 41.944 42.059 -0.753 0.000 1.173 170 L HN 1.096 nan 8.230 nan 0.000 0.489 171 G N 2.218 110.447 108.800 -0.951 0.000 2.175 171 G HA2 -0.275 3.686 3.960 0.002 0.000 0.244 171 G HA3 -0.275 3.686 3.960 0.002 0.000 0.244 171 G C -0.012 174.881 174.900 -0.012 0.000 0.982 171 G CA 0.213 45.116 45.100 -0.329 0.000 0.641 171 G HN 0.843 nan 8.290 nan 0.000 0.527 172 D N 0.145 120.566 120.400 0.034 0.000 2.398 172 D HA 0.665 5.306 4.640 0.002 0.000 0.247 172 D C 1.678 178.093 176.300 0.193 0.000 1.227 172 D CA 0.493 54.553 54.000 0.099 0.000 0.980 172 D CB 0.241 41.088 40.800 0.079 0.000 1.106 172 D HN 0.706 nan 8.370 nan 0.000 0.493 173 A N -0.083 122.835 122.820 0.164 0.000 1.877 173 A HA -0.149 4.172 4.320 0.002 0.000 0.216 173 A C 2.057 179.695 177.584 0.091 0.000 1.186 173 A CA 1.785 53.912 52.037 0.150 0.000 0.620 173 A CB -1.036 18.099 19.000 0.225 0.000 0.822 173 A HN 0.584 nan 8.150 nan 0.000 0.443 174 L N -1.631 119.689 121.223 0.162 0.000 2.042 174 L HA -0.150 4.191 4.340 0.002 0.000 0.210 174 L C 2.161 179.055 176.870 0.041 0.000 1.076 174 L CA 2.367 57.218 54.840 0.017 0.000 0.749 174 L CB -0.809 41.175 42.059 -0.125 0.000 0.893 174 L HN 0.627 nan 8.230 nan 0.000 0.432 175 W N 0.654 122.020 121.300 0.109 0.000 2.338 175 W HA -0.185 4.476 4.660 0.001 0.000 0.304 175 W C 2.385 178.917 176.519 0.021 0.000 1.212 175 W CA 1.931 59.367 57.345 0.152 0.000 1.264 175 W CB 0.030 29.548 29.460 0.095 0.000 1.142 175 W HN 0.161 nan 8.180 nan 0.000 0.512 176 E N 0.062 120.381 120.200 0.198 0.000 2.106 176 E HA -0.219 4.132 4.350 0.002 0.000 0.192 176 E C 2.055 178.555 176.600 -0.166 0.000 0.984 176 E CA 1.449 57.864 56.400 0.024 0.000 0.806 176 E CB -1.066 28.714 29.700 0.134 0.000 0.750 176 E HN 0.369 nan 8.360 nan 0.000 0.458 177 L N 1.034 122.136 121.223 -0.201 0.000 2.027 177 L HA -0.046 4.295 4.340 0.002 0.000 0.206 177 L C 2.231 178.950 176.870 -0.252 0.000 1.074 177 L CA 2.132 56.807 54.840 -0.276 0.000 0.745 177 L CB -0.815 40.955 42.059 -0.481 0.000 0.898 177 L HN 0.023 nan 8.230 nan 0.000 0.433 178 A N -1.150 121.509 122.820 -0.268 0.000 1.940 178 A HA -0.228 4.093 4.320 0.002 0.000 0.219 178 A C 2.187 179.578 177.584 -0.322 0.000 1.176 178 A CA 1.615 53.499 52.037 -0.255 0.000 0.631 178 A CB -0.602 18.255 19.000 -0.238 0.000 0.814 178 A HN 0.614 nan 8.150 nan 0.000 0.446 179 Q N -0.723 118.779 119.800 -0.496 0.000 2.096 179 Q HA -0.211 4.130 4.340 0.002 0.000 0.204 179 Q C 1.964 177.803 176.000 -0.270 0.000 0.982 179 Q CA 1.974 57.476 55.803 -0.501 0.000 0.850 179 Q CB -0.283 28.040 28.738 -0.691 0.000 0.901 179 Q HN 0.785 nan 8.270 nan 0.000 0.422 180 E N -0.206 119.867 120.200 -0.211 0.000 2.158 180 E HA -0.060 4.291 4.350 0.002 0.000 0.191 180 E C 1.949 178.486 176.600 -0.104 0.000 0.982 180 E CA 0.389 56.716 56.400 -0.122 0.000 0.823 180 E CB 0.058 29.710 29.700 -0.079 0.000 0.766 180 E HN 0.053 nan 8.360 nan 0.000 0.468 181 V N -0.048 119.796 119.914 -0.118 0.000 2.407 181 V HA -0.160 3.961 4.120 0.002 0.000 0.248 181 V C 2.171 178.216 176.094 -0.083 0.000 1.055 181 V CA 1.869 64.118 62.300 -0.085 0.000 1.049 181 V CB -0.749 31.023 31.823 -0.085 0.000 0.662 181 V HN 0.469 nan 8.190 nan 0.000 0.455 182 G N -0.707 108.028 108.800 -0.109 0.000 2.484 182 G HA2 -0.122 3.839 3.960 0.002 0.000 0.218 182 G HA3 -0.122 3.839 3.960 0.002 0.000 0.218 182 G C 0.946 175.795 174.900 -0.086 0.000 1.130 182 G CA 0.099 45.140 45.100 -0.098 0.000 0.784 182 G HN 0.394 nan 8.290 nan 0.000 0.543 183 K N 0.000 120.347 120.400 -0.088 0.000 2.780 183 K HA 0.000 4.321 4.320 0.002 0.000 0.191 183 K CA 0.000 56.244 56.287 -0.071 0.000 0.838 183 K CB 0.000 32.461 32.500 -0.066 0.000 1.064 183 K HN 0.000 nan 8.250 nan 0.000 0.543